SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 10 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sucD-down-7b69e6ac/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sucD-down-7b69e6ac/inputs/seq.fa: 1 curr_seq: _GCGGAUAUCGGUGAAGCACUGAAAACUGUUCUGAAAUAAAUAUCUGUAAUAAGAAAUAGCCCUCGCCGCUUCCCUCUACAGGAAUGGCGAAGGGCUGUCGGUUUCGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGGAUAUCGGUGAAGCACUGAAAACUGUUCUGAAAUAAAUAUCUGUAAUAAGAAAUAGCCCUCGCCGCUUCCCUCUACAGGAAUGGCGAAGGGCUGUCGGUUUCGA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 107 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 540 n_atoms_counter: 540 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.......((((((...)))))).................................(((((((.(((((.((((.......)))))))))..)))))))........._ nucl1: 12, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 11, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 10, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 9, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 8, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 7, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 72, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 71, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 70, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 69, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 67, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 66, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 65, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 64, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 63, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 61, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 60, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 59, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 58, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 57, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 56, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 55, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 97 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 107.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sucD-down-7b69e6ac/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sucD-down-7b69e6ac/inputs/seq.fa: 1 curr_seq: _GCGGAUAUCGGUGAAGCACUGAAAACUGUUCUGAAAUAAAUAUCUGUAAUAAGAAAUAGCCCUCGCCGCUUCCCUCUACAGGAAUGGCGAAGGGCUGUCGGUUUCGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGGAUAUCGGUGAAGCACUGAAAACUGUUCUGAAAUAAAUAUCUGUAAUAAGAAAUAGCCCUCGCCGCUUCCCUCUACAGGAAUGGCGAAGGGCUGUCGGUUUCGA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 107 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 540 n_atoms_counter: 540 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.......((((((...)))))).................................(((((((.(((((.((((.......)))))))))..)))))))........._ nucl1: 12, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 11, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 10, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 9, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 8, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 7, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 72, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 71, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 70, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 69, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 67, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 66, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 65, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 64, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 63, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 61, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 60, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 59, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 58, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 57, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 56, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 55, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 97 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 107.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sucD-down-7b69e6ac/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sucD-down-7b69e6ac/inputs/seq.fa: 1 curr_seq: _GCGGAUAUCGGUGAAGCACUGAAAACUGUUCUGAAAUAAAUAUCUGUAAUAAGAAAUAGCCCUCGCCGCUUCCCUCUACAGGAAUGGCGAAGGGCUGUCGGUUUCGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGGAUAUCGGUGAAGCACUGAAAACUGUUCUGAAAUAAAUAUCUGUAAUAAGAAAUAGCCCUCGCCGCUUCCCUCUACAGGAAUGGCGAAGGGCUGUCGGUUUCGA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 107 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 540 n_atoms_counter: 540 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.......((((((...)))))).................................(((((((.(((((.((((.......)))))))))..)))))))........._ nucl1: 12, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 11, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 10, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 9, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 8, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 7, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 72, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 71, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 70, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 69, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 67, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 66, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 65, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 64, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 63, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 61, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 60, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 59, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 58, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 57, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 56, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 55, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 97 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 107.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sucD-down-7b69e6ac/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sucD-down-7b69e6ac/inputs/seq.fa: 1 curr_seq: _GCGGAUAUCGGUGAAGCACUGAAAACUGUUCUGAAAUAAAUAUCUGUAAUAAGAAAUAGCCCUCGCCGCUUCCCUCUACAGGAAUGGCGAAGGGCUGUCGGUUUCGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGGAUAUCGGUGAAGCACUGAAAACUGUUCUGAAAUAAAUAUCUGUAAUAAGAAAUAGCCCUCGCCGCUUCCCUCUACAGGAAUGGCGAAGGGCUGUCGGUUUCGA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 107 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 540 n_atoms_counter: 540 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.......((((((...)))))).................................(((((((.(((((.((((.......)))))))))..)))))))........._ nucl1: 12, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 11, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 10, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 9, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 8, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 7, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 72, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 71, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 70, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 69, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 67, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 66, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 65, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 64, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 63, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 61, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 60, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 59, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 58, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 57, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 56, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 55, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 97 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 107.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sucD-down-7b69e6ac/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sucD-down-7b69e6ac/inputs/seq.fa: 1 curr_seq: _GCGGAUAUCGGUGAAGCACUGAAAACUGUUCUGAAAUAAAUAUCUGUAAUAAGAAAUAGCCCUCGCCGCUUCCCUCUACAGGAAUGGCGAAGGGCUGUCGGUUUCGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGGAUAUCGGUGAAGCACUGAAAACUGUUCUGAAAUAAAUAUCUGUAAUAAGAAAUAGCCCUCGCCGCUUCCCUCUACAGGAAUGGCGAAGGGCUGUCGGUUUCGA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 107 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 540 n_atoms_counter: 540 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.......((((((...)))))).................................(((((((.(((((.((((.......)))))))))..)))))))........._ nucl1: 12, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 11, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 10, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 9, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 8, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 7, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 72, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 71, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 70, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 69, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 67, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 66, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 65, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 64, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 63, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 61, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 60, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 59, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 58, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 57, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 56, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 55, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 97 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 107.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sucD-down-7b69e6ac/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sucD-down-7b69e6ac/inputs/seq.fa: 1 curr_seq: _GCGGAUAUCGGUGAAGCACUGAAAACUGUUCUGAAAUAAAUAUCUGUAAUAAGAAAUAGCCCUCGCCGCUUCCCUCUACAGGAAUGGCGAAGGGCUGUCGGUUUCGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGGAUAUCGGUGAAGCACUGAAAACUGUUCUGAAAUAAAUAUCUGUAAUAAGAAAUAGCCCUCGCCGCUUCCCUCUACAGGAAUGGCGAAGGGCUGUCGGUUUCGA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 107 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 540 n_atoms_counter: 540 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.......((((((...)))))).................................(((((((.(((((.((((.......)))))))))..)))))))........._ nucl1: 12, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 11, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 10, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 9, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 8, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 7, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 72, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 71, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 70, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 69, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 67, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 66, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 65, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 64, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 63, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 61, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 60, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 59, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 58, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 57, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 56, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 55, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 97 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 107.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sucD-down-7b69e6ac/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sucD-down-7b69e6ac/inputs/seq.fa: 1 curr_seq: _GCGGAUAUCGGUGAAGCACUGAAAACUGUUCUGAAAUAAAUAUCUGUAAUAAGAAAUAGCCCUCGCCGCUUCCCUCUACAGGAAUGGCGAAGGGCUGUCGGUUUCGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGGAUAUCGGUGAAGCACUGAAAACUGUUCUGAAAUAAAUAUCUGUAAUAAGAAAUAGCCCUCGCCGCUUCCCUCUACAGGAAUGGCGAAGGGCUGUCGGUUUCGA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 107 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 540 n_atoms_counter: 540 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.......((((((...)))))).................................(((((((.(((((.((((.......)))))))))..)))))))........._ nucl1: 12, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 11, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 10, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 9, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 8, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 7, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 72, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 71, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 70, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 69, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 67, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 66, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 65, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 64, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 63, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 61, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 60, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 59, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 58, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 57, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 56, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 55, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 97 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 107.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sucD-down-7b69e6ac/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sucD-down-7b69e6ac/inputs/seq.fa: 1 curr_seq: _GCGGAUAUCGGUGAAGCACUGAAAACUGUUCUGAAAUAAAUAUCUGUAAUAAGAAAUAGCCCUCGCCGCUUCCCUCUACAGGAAUGGCGAAGGGCUGUCGGUUUCGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGGAUAUCGGUGAAGCACUGAAAACUGUUCUGAAAUAAAUAUCUGUAAUAAGAAAUAGCCCUCGCCGCUUCCCUCUACAGGAAUGGCGAAGGGCUGUCGGUUUCGA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 107 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 540 n_atoms_counter: 540 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.......((((((...)))))).................................(((((((.(((((.((((.......)))))))))..)))))))........._ nucl1: 12, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 11, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 10, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 9, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 8, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 7, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 72, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 71, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 70, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 69, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 67, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 66, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 65, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 64, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 63, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 61, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 60, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 59, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 58, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 57, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 56, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 55, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 97 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 107.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sucD-down-7b69e6ac/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sucD-down-7b69e6ac/inputs/seq.fa: 1 curr_seq: _GCGGAUAUCGGUGAAGCACUGAAAACUGUUCUGAAAUAAAUAUCUGUAAUAAGAAAUAGCCCUCGCCGCUUCCCUCUACAGGAAUGGCGAAGGGCUGUCGGUUUCGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGGAUAUCGGUGAAGCACUGAAAACUGUUCUGAAAUAAAUAUCUGUAAUAAGAAAUAGCCCUCGCCGCUUCCCUCUACAGGAAUGGCGAAGGGCUGUCGGUUUCGA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 107 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 540 n_atoms_counter: 540 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.......((((((...)))))).................................(((((((.(((((.((((.......)))))))))..)))))))........._ nucl1: 12, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 11, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 10, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 9, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 8, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 7, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 72, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 71, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 70, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 69, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 67, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 66, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 65, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 64, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 63, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 61, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 60, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 59, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 58, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 57, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 56, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 55, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 97 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 107.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sucD-down-7b69e6ac/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sucD-down-7b69e6ac/inputs/seq.fa: 1 curr_seq: _GCGGAUAUCGGUGAAGCACUGAAAACUGUUCUGAAAUAAAUAUCUGUAAUAAGAAAUAGCCCUCGCCGCUUCCCUCUACAGGAAUGGCGAAGGGCUGUCGGUUUCGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGGAUAUCGGUGAAGCACUGAAAACUGUUCUGAAAUAAAUAUCUGUAAUAAGAAAUAGCCCUCGCCGCUUCCCUCUACAGGAAUGGCGAAGGGCUGUCGGUUUCGA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 107 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 540 n_atoms_counter: 540 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.......((((((...)))))).................................(((((((.(((((.((((.......)))))))))..)))))))........._ nucl1: 12, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 11, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 10, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 9, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 8, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 7, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 72, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 71, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 70, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 69, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 67, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 66, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 65, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 64, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 63, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 61, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 60, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 59, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 58, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 57, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 56, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 55, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 97 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 107.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: -441.923824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.923824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.923824 (E_RNA) where: Base-Base interactions energy: -25.247 where: short stacking energy: -25.247 Base-Backbone interact. energy: -0.000 local terms energy: -416.676503 where: bonds (distance) C4'-P energy: -103.959 bonds (distance) P-C4' energy: -96.622 flat angles C4'-P-C4' energy: -78.562 flat angles P-C4'-P energy: -89.867 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -441.923824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.923824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.923824 (E_RNA) where: Base-Base interactions energy: -25.247 where: short stacking energy: -25.247 Base-Backbone interact. energy: -0.000 local terms energy: -416.676503 where: bonds (distance) C4'-P energy: -103.959 bonds (distance) P-C4' energy: -96.622 flat angles C4'-P-C4' energy: -78.562 flat angles P-C4'-P energy: -89.867 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -441.923824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.923824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.923824 (E_RNA) where: Base-Base interactions energy: -25.247 where: short stacking energy: -25.247 Base-Backbone interact. energy: -0.000 local terms energy: -416.676503 where: bonds (distance) C4'-P energy: -103.959 bonds (distance) P-C4' energy: -96.622 flat angles C4'-P-C4' energy: -78.562 flat angles P-C4'-P energy: -89.867 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -441.923824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.923824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.923824 (E_RNA) where: Base-Base interactions energy: -25.247 where: short stacking energy: -25.247 Base-Backbone interact. energy: -0.000 local terms energy: -416.676503 where: bonds (distance) C4'-P energy: -103.959 bonds (distance) P-C4' energy: -96.622 flat angles C4'-P-C4' energy: -78.562 flat angles P-C4'-P energy: -89.867 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -441.923824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.923824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.923824 (E_RNA) where: Base-Base interactions energy: -25.247 where: short stacking energy: -25.247 Base-Backbone interact. energy: -0.000 local terms energy: -416.676503 where: bonds (distance) C4'-P energy: -103.959 bonds (distance) P-C4' energy: -96.622 flat angles C4'-P-C4' energy: -78.562 flat angles P-C4'-P energy: -89.867 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -441.923824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.923824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.923824 (E_RNA) where: Base-Base interactions energy: -25.247 where: short stacking energy: -25.247 Base-Backbone interact. energy: -0.000 local terms energy: -416.676503 where: bonds (distance) C4'-P energy: -103.959 bonds (distance) P-C4' energy: -96.622 flat angles C4'-P-C4' energy: -78.562 flat angles P-C4'-P energy: -89.867 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -441.923824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.923824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.923824 (E_RNA) where: Base-Base interactions energy: -25.247 where: short stacking energy: -25.247 Base-Backbone interact. energy: -0.000 local terms energy: -416.676503 where: bonds (distance) C4'-P energy: -103.959 bonds (distance) P-C4' energy: -96.622 flat angles C4'-P-C4' energy: -78.562 flat angles P-C4'-P energy: -89.867 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -441.923824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.923824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.923824 (E_RNA) where: Base-Base interactions energy: -25.247 where: short stacking energy: -25.247 Base-Backbone interact. energy: -0.000 local terms energy: -416.676503 where: bonds (distance) C4'-P energy: -103.959 bonds (distance) P-C4' energy: -96.622 flat angles C4'-P-C4' energy: -78.562 flat angles P-C4'-P energy: -89.867 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -441.923824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.923824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.923824 (E_RNA) where: Base-Base interactions energy: -25.247 where: short stacking energy: -25.247 Base-Backbone interact. energy: -0.000 local terms energy: -416.676503 where: bonds (distance) C4'-P energy: -103.959 bonds (distance) P-C4' energy: -96.622 flat angles C4'-P-C4' energy: -78.562 flat angles P-C4'-P energy: -89.867 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -441.923824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.923824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.923824 (E_RNA) where: Base-Base interactions energy: -25.247 where: short stacking energy: -25.247 Base-Backbone interact. energy: -0.000 local terms energy: -416.676503 where: bonds (distance) C4'-P energy: -103.959 bonds (distance) P-C4' energy: -96.622 flat angles C4'-P-C4' energy: -78.562 flat angles P-C4'-P energy: -89.867 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -552.524784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.524784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.524784 (E_RNA) where: Base-Base interactions energy: -257.054 where: short stacking energy: -242.197 Base-Backbone interact. energy: -0.834 local terms energy: -294.635818 where: bonds (distance) C4'-P energy: -69.125 bonds (distance) P-C4' energy: -72.903 flat angles C4'-P-C4' energy: -69.558 flat angles P-C4'-P energy: -36.454 tors. eta vs tors. theta energy: -46.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -513.920657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.920657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.920657 (E_RNA) where: Base-Base interactions energy: -212.624 where: short stacking energy: -186.885 Base-Backbone interact. energy: -2.564 local terms energy: -298.732440 where: bonds (distance) C4'-P energy: -72.667 bonds (distance) P-C4' energy: -75.853 flat angles C4'-P-C4' energy: -70.166 flat angles P-C4'-P energy: -39.747 tors. eta vs tors. theta energy: -40.301 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: -488.577672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.577672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.577672 (E_RNA) where: Base-Base interactions energy: -206.430 where: short stacking energy: -195.349 Base-Backbone interact. energy: 1.186 local terms energy: -283.332998 where: bonds (distance) C4'-P energy: -74.388 bonds (distance) P-C4' energy: -67.443 flat angles C4'-P-C4' energy: -69.940 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -46.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -473.871763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.871763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.871763 (E_RNA) where: Base-Base interactions energy: -194.685 where: short stacking energy: -192.620 Base-Backbone interact. energy: 0.154 local terms energy: -279.340788 where: bonds (distance) C4'-P energy: -54.115 bonds (distance) P-C4' energy: -70.202 flat angles C4'-P-C4' energy: -65.736 flat angles P-C4'-P energy: -47.327 tors. eta vs tors. theta energy: -41.961 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: -449.263794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.263794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.263794 (E_RNA) where: Base-Base interactions energy: -192.417 where: short stacking energy: -184.218 Base-Backbone interact. energy: -0.663 local terms energy: -256.183778 where: bonds (distance) C4'-P energy: -61.247 bonds (distance) P-C4' energy: -61.373 flat angles C4'-P-C4' energy: -67.961 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -38.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -441.815217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.815217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.815217 (E_RNA) where: Base-Base interactions energy: -27.997 where: short stacking energy: -27.997 Base-Backbone interact. energy: -0.000 local terms energy: -413.817884 where: bonds (distance) C4'-P energy: -103.139 bonds (distance) P-C4' energy: -94.584 flat angles C4'-P-C4' energy: -77.913 flat angles P-C4'-P energy: -89.577 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -442.782907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.782907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.782907 (E_RNA) where: Base-Base interactions energy: -35.169 where: short stacking energy: -35.169 Base-Backbone interact. energy: -0.000 local terms energy: -407.613908 where: bonds (distance) C4'-P energy: -100.209 bonds (distance) P-C4' energy: -90.948 flat angles C4'-P-C4' energy: -78.713 flat angles P-C4'-P energy: -88.798 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -442.142748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.142748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.142748 (E_RNA) where: Base-Base interactions energy: -28.430 where: short stacking energy: -28.430 Base-Backbone interact. energy: -0.000 local terms energy: -413.712669 where: bonds (distance) C4'-P energy: -103.139 bonds (distance) P-C4' energy: -94.584 flat angles C4'-P-C4' energy: -77.770 flat angles P-C4'-P energy: -89.614 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -442.125867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.125867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.125867 (E_RNA) where: Base-Base interactions energy: -26.352 where: short stacking energy: -26.352 Base-Backbone interact. energy: -0.000 local terms energy: -415.774047 where: bonds (distance) C4'-P energy: -103.727 bonds (distance) P-C4' energy: -96.609 flat angles C4'-P-C4' energy: -77.680 flat angles P-C4'-P energy: -89.792 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -442.125960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.125960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.125960 (E_RNA) where: Base-Base interactions energy: -26.352 where: short stacking energy: -26.352 Base-Backbone interact. energy: -0.000 local terms energy: -415.774047 where: bonds (distance) C4'-P energy: -103.727 bonds (distance) P-C4' energy: -96.609 flat angles C4'-P-C4' energy: -77.680 flat angles P-C4'-P energy: -89.792 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -566.694474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.694474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.694474 (E_RNA) where: Base-Base interactions energy: -267.279 where: short stacking energy: -225.587 Base-Backbone interact. energy: -0.818 local terms energy: -298.597181 where: bonds (distance) C4'-P energy: -59.937 bonds (distance) P-C4' energy: -72.463 flat angles C4'-P-C4' energy: -71.646 flat angles P-C4'-P energy: -40.041 tors. eta vs tors. theta energy: -54.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -579.327915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.327915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.327915 (E_RNA) where: Base-Base interactions energy: -282.297 where: short stacking energy: -214.746 Base-Backbone interact. energy: -0.735 local terms energy: -296.296443 where: bonds (distance) C4'-P energy: -76.957 bonds (distance) P-C4' energy: -52.846 flat angles C4'-P-C4' energy: -67.610 flat angles P-C4'-P energy: -44.461 tors. eta vs tors. theta energy: -54.423 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: -624.667664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.667664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.267664 (E_RNA) where: Base-Base interactions energy: -341.120 where: short stacking energy: -177.970 Base-Backbone interact. energy: -2.316 local terms energy: -266.831349 where: bonds (distance) C4'-P energy: -65.503 bonds (distance) P-C4' energy: -63.859 flat angles C4'-P-C4' energy: -70.253 flat angles P-C4'-P energy: -30.644 tors. eta vs tors. theta energy: -36.573 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -485.017496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.017496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.017496 (E_RNA) where: Base-Base interactions energy: -205.270 where: short stacking energy: -200.587 Base-Backbone interact. energy: -0.888 local terms energy: -278.859836 where: bonds (distance) C4'-P energy: -65.761 bonds (distance) P-C4' energy: -65.469 flat angles C4'-P-C4' energy: -70.951 flat angles P-C4'-P energy: -30.715 tors. eta vs tors. theta energy: -45.963 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: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -446.786838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.786838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.786838 (E_RNA) where: Base-Base interactions energy: -193.276 where: short stacking energy: -134.662 Base-Backbone interact. energy: -0.670 local terms energy: -252.840665 where: bonds (distance) C4'-P energy: -67.055 bonds (distance) P-C4' energy: -69.386 flat angles C4'-P-C4' energy: -59.174 flat angles P-C4'-P energy: -41.601 tors. eta vs tors. theta energy: -15.624 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: 3 Temperature: 1.150000 Total energy: -437.390761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.390761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.390761 (E_RNA) where: Base-Base interactions energy: -220.316 where: short stacking energy: -138.598 Base-Backbone interact. energy: -0.718 local terms energy: -216.356019 where: bonds (distance) C4'-P energy: -48.999 bonds (distance) P-C4' energy: -52.835 flat angles C4'-P-C4' energy: -54.134 flat angles P-C4'-P energy: -35.808 tors. eta vs tors. theta energy: -24.580 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: 3 Temperature: 1.200000 Total energy: -425.026190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.026190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.626190 (E_RNA) where: Base-Base interactions energy: -197.363 where: short stacking energy: -106.561 Base-Backbone interact. energy: -0.274 local terms energy: -212.989781 where: bonds (distance) C4'-P energy: -56.902 bonds (distance) P-C4' energy: -64.820 flat angles C4'-P-C4' energy: -51.083 flat angles P-C4'-P energy: -36.511 tors. eta vs tors. theta energy: -3.674 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -360.938772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.938772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.738772 (E_RNA) where: Base-Base interactions energy: -135.746 where: short stacking energy: -70.824 Base-Backbone interact. energy: -0.383 local terms energy: -217.609276 where: bonds (distance) C4'-P energy: -65.483 bonds (distance) P-C4' energy: -53.905 flat angles C4'-P-C4' energy: -70.282 flat angles P-C4'-P energy: -38.416 tors. eta vs tors. theta energy: 10.477 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: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -316.564180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.564180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.364180 (E_RNA) where: Base-Base interactions energy: -120.087 where: short stacking energy: -87.727 Base-Backbone interact. energy: -2.567 local terms energy: -186.709891 where: bonds (distance) C4'-P energy: -62.291 bonds (distance) P-C4' energy: -50.645 flat angles C4'-P-C4' energy: -48.001 flat angles P-C4'-P energy: -30.538 tors. eta vs tors. theta energy: 4.765 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: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -296.624111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.624111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.824111 (E_RNA) where: Base-Base interactions energy: -116.507 where: short stacking energy: -97.796 Base-Backbone interact. energy: -0.258 local terms energy: -178.059284 where: bonds (distance) C4'-P energy: -53.204 bonds (distance) P-C4' energy: -66.492 flat angles C4'-P-C4' energy: -52.969 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: 6.127 Dist. restrs. and SS energy: -1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -659.577145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.577145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.577145 (E_RNA) where: Base-Base interactions energy: -335.112 where: short stacking energy: -251.432 Base-Backbone interact. energy: 0.149 local terms energy: -324.613896 where: bonds (distance) C4'-P energy: -77.715 bonds (distance) P-C4' energy: -77.092 flat angles C4'-P-C4' energy: -63.776 flat angles P-C4'-P energy: -46.428 tors. eta vs tors. theta energy: -59.603 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: 4 Temperature: 0.950000 Total energy: -582.507297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.507297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.307297 (E_RNA) where: Base-Base interactions energy: -286.458 where: short stacking energy: -203.056 Base-Backbone interact. energy: -1.238 local terms energy: -287.611399 where: bonds (distance) C4'-P energy: -60.212 bonds (distance) P-C4' energy: -72.055 flat angles C4'-P-C4' energy: -66.686 flat angles P-C4'-P energy: -49.332 tors. eta vs tors. theta energy: -39.326 Dist. restrs. and SS energy: -7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -727.867392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.867392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.867392 (E_RNA) where: Base-Base interactions energy: -405.177 where: short stacking energy: -199.244 Base-Backbone interact. energy: 3.796 local terms energy: -290.485581 where: bonds (distance) C4'-P energy: -67.482 bonds (distance) P-C4' energy: -63.516 flat angles C4'-P-C4' energy: -68.288 flat angles P-C4'-P energy: -47.412 tors. eta vs tors. theta energy: -43.787 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: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -470.320956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.320956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.320956 (E_RNA) where: Base-Base interactions energy: -210.361 where: short stacking energy: -160.406 Base-Backbone interact. energy: -0.934 local terms energy: -259.026628 where: bonds (distance) C4'-P energy: -68.904 bonds (distance) P-C4' energy: -66.608 flat angles C4'-P-C4' energy: -58.619 flat angles P-C4'-P energy: -42.138 tors. eta vs tors. theta energy: -22.758 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: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -510.068256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.068256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.068256 (E_RNA) where: Base-Base interactions energy: -242.532 where: short stacking energy: -183.202 Base-Backbone interact. energy: 1.050 local terms energy: -268.586139 where: bonds (distance) C4'-P energy: -58.275 bonds (distance) P-C4' energy: -70.179 flat angles C4'-P-C4' energy: -68.886 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -45.007 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: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -505.800327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.800327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.200327 (E_RNA) where: Base-Base interactions energy: -247.937 where: short stacking energy: -147.592 Base-Backbone interact. energy: -0.557 local terms energy: -226.706425 where: bonds (distance) C4'-P energy: -58.004 bonds (distance) P-C4' energy: -50.460 flat angles C4'-P-C4' energy: -58.498 flat angles P-C4'-P energy: -44.524 tors. eta vs tors. theta energy: -15.221 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: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -479.896167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.896167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.296167 (E_RNA) where: Base-Base interactions energy: -233.059 where: short stacking energy: -108.195 Base-Backbone interact. energy: -0.808 local terms energy: -206.429343 where: bonds (distance) C4'-P energy: -53.255 bonds (distance) P-C4' energy: -68.387 flat angles C4'-P-C4' energy: -51.703 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -3.555 Dist. restrs. and SS energy: -39.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -424.777554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.777554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.177554 (E_RNA) where: Base-Base interactions energy: -208.773 where: short stacking energy: -73.796 Base-Backbone interact. energy: -2.218 local terms energy: -201.186316 where: bonds (distance) C4'-P energy: -58.149 bonds (distance) P-C4' energy: -62.753 flat angles C4'-P-C4' energy: -47.244 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -8.170 Dist. restrs. and SS energy: -12.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -354.881164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.881164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.681164 (E_RNA) where: Base-Base interactions energy: -140.114 where: short stacking energy: -93.840 Base-Backbone interact. energy: 4.248 local terms energy: -193.815241 where: bonds (distance) C4'-P energy: -49.018 bonds (distance) P-C4' energy: -63.782 flat angles C4'-P-C4' energy: -59.960 flat angles P-C4'-P energy: -36.005 tors. eta vs tors. theta energy: 14.950 Dist. restrs. and SS energy: -25.200 (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: 4 Temperature: 1.350000 Total energy: -289.339566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.339566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.739566 (E_RNA) where: Base-Base interactions energy: -107.641 where: short stacking energy: -81.030 Base-Backbone interact. energy: 4.236 local terms energy: -182.334933 where: bonds (distance) C4'-P energy: -63.806 bonds (distance) P-C4' energy: -52.952 flat angles C4'-P-C4' energy: -54.005 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: 12.337 Dist. restrs. and SS energy: -3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -677.402936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.402936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.402936 (E_RNA) where: Base-Base interactions energy: -336.593 where: short stacking energy: -248.797 Base-Backbone interact. energy: -3.572 local terms energy: -337.238379 where: bonds (distance) C4'-P energy: -76.314 bonds (distance) P-C4' energy: -72.016 flat angles C4'-P-C4' energy: -70.512 flat angles P-C4'-P energy: -46.188 tors. eta vs tors. theta energy: -72.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -786.921413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.921413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.921413 (E_RNA) where: Base-Base interactions energy: -472.392 where: short stacking energy: -206.489 Base-Backbone interact. energy: -1.707 local terms energy: -267.821858 where: bonds (distance) C4'-P energy: -59.121 bonds (distance) P-C4' energy: -64.904 flat angles C4'-P-C4' energy: -63.650 flat angles P-C4'-P energy: -33.888 tors. eta vs tors. theta energy: -46.260 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: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -527.701158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.701158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.901158 (E_RNA) where: Base-Base interactions energy: -265.867 where: short stacking energy: -196.130 Base-Backbone interact. energy: -0.475 local terms energy: -259.559883 where: bonds (distance) C4'-P energy: -64.200 bonds (distance) P-C4' energy: -58.402 flat angles C4'-P-C4' energy: -57.079 flat angles P-C4'-P energy: -36.747 tors. eta vs tors. theta energy: -43.132 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: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -592.538904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.538904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.938904 (E_RNA) where: Base-Base interactions energy: -305.495 where: short stacking energy: -187.032 Base-Backbone interact. energy: 0.299 local terms energy: -265.743886 where: bonds (distance) C4'-P energy: -64.034 bonds (distance) P-C4' energy: -67.055 flat angles C4'-P-C4' energy: -56.742 flat angles P-C4'-P energy: -42.701 tors. eta vs tors. theta energy: -35.212 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -456.895541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.895541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.895541 (E_RNA) where: Base-Base interactions energy: -203.342 where: short stacking energy: -138.109 Base-Backbone interact. energy: 0.592 local terms energy: -245.145154 where: bonds (distance) C4'-P energy: -64.948 bonds (distance) P-C4' energy: -60.452 flat angles C4'-P-C4' energy: -58.547 flat angles P-C4'-P energy: -35.050 tors. eta vs tors. theta energy: -26.147 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: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -653.755379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.755379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.155379 (E_RNA) where: Base-Base interactions energy: -325.181 where: short stacking energy: -170.030 Base-Backbone interact. energy: 1.567 local terms energy: -254.541947 where: bonds (distance) C4'-P energy: -54.443 bonds (distance) P-C4' energy: -75.674 flat angles C4'-P-C4' energy: -57.566 flat angles P-C4'-P energy: -44.526 tors. eta vs tors. theta energy: -22.333 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: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -510.281999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.281999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.081999 (E_RNA) where: Base-Base interactions energy: -252.600 where: short stacking energy: -124.103 Base-Backbone interact. energy: -3.360 local terms energy: -220.122186 where: bonds (distance) C4'-P energy: -66.393 bonds (distance) P-C4' energy: -63.805 flat angles C4'-P-C4' energy: -44.364 flat angles P-C4'-P energy: -28.645 tors. eta vs tors. theta energy: -16.915 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: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -580.781272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.781272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.181272 (E_RNA) where: Base-Base interactions energy: -304.961 where: short stacking energy: -136.741 Base-Backbone interact. energy: -0.576 local terms energy: -208.644525 where: bonds (distance) C4'-P energy: -58.067 bonds (distance) P-C4' energy: -53.152 flat angles C4'-P-C4' energy: -55.297 flat angles P-C4'-P energy: -36.941 tors. eta vs tors. theta energy: -5.187 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: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -517.785956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.785956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.785956 (E_RNA) where: Base-Base interactions energy: -259.188 where: short stacking energy: -123.111 Base-Backbone interact. energy: 0.697 local terms energy: -196.294730 where: bonds (distance) C4'-P energy: -48.178 bonds (distance) P-C4' energy: -55.931 flat angles C4'-P-C4' energy: -45.555 flat angles P-C4'-P energy: -27.958 tors. eta vs tors. theta energy: -18.673 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: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -354.831696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.831696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.431696 (E_RNA) where: Base-Base interactions energy: -137.365 where: short stacking energy: -81.587 Base-Backbone interact. energy: 1.154 local terms energy: -195.221431 where: bonds (distance) C4'-P energy: -54.663 bonds (distance) P-C4' energy: -58.701 flat angles C4'-P-C4' energy: -43.179 flat angles P-C4'-P energy: -31.966 tors. eta vs tors. theta energy: -6.713 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: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -855.391887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.391887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.991887 (E_RNA) where: Base-Base interactions energy: -518.820 where: short stacking energy: -241.559 Base-Backbone interact. energy: -2.705 local terms energy: -301.466335 where: bonds (distance) C4'-P energy: -60.576 bonds (distance) P-C4' energy: -69.260 flat angles C4'-P-C4' energy: -71.906 flat angles P-C4'-P energy: -42.604 tors. eta vs tors. theta energy: -57.121 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -630.708761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.708761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.708761 (E_RNA) where: Base-Base interactions energy: -321.385 where: short stacking energy: -244.825 Base-Backbone interact. energy: -0.293 local terms energy: -309.030377 where: bonds (distance) C4'-P energy: -66.431 bonds (distance) P-C4' energy: -65.370 flat angles C4'-P-C4' energy: -70.287 flat angles P-C4'-P energy: -45.274 tors. eta vs tors. theta energy: -61.669 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: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -652.547730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.547730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.547730 (E_RNA) where: Base-Base interactions energy: -329.577 where: short stacking energy: -206.034 Base-Backbone interact. energy: -1.259 local terms energy: -285.711130 where: bonds (distance) C4'-P energy: -70.103 bonds (distance) P-C4' energy: -67.829 flat angles C4'-P-C4' energy: -63.256 flat angles P-C4'-P energy: -37.698 tors. eta vs tors. theta energy: -46.824 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: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -552.386921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.386921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.386921 (E_RNA) where: Base-Base interactions energy: -297.147 where: short stacking energy: -208.628 Base-Backbone interact. energy: -0.922 local terms energy: -254.318021 where: bonds (distance) C4'-P energy: -58.539 bonds (distance) P-C4' energy: -63.906 flat angles C4'-P-C4' energy: -62.371 flat angles P-C4'-P energy: -39.563 tors. eta vs tors. theta energy: -29.940 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: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -772.628127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.628127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.628127 (E_RNA) where: Base-Base interactions energy: -397.875 where: short stacking energy: -199.318 Base-Backbone interact. energy: -2.876 local terms energy: -281.877388 where: bonds (distance) C4'-P energy: -55.793 bonds (distance) P-C4' energy: -66.560 flat angles C4'-P-C4' energy: -65.329 flat angles P-C4'-P energy: -47.832 tors. eta vs tors. theta energy: -46.363 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: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -454.024179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.024179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.424179 (E_RNA) where: Base-Base interactions energy: -199.621 where: short stacking energy: -137.098 Base-Backbone interact. energy: -1.648 local terms energy: -222.154930 where: bonds (distance) C4'-P energy: -46.738 bonds (distance) P-C4' energy: -70.933 flat angles C4'-P-C4' energy: -61.938 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -15.747 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: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -628.000973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.000973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.200973 (E_RNA) where: Base-Base interactions energy: -330.001 where: short stacking energy: -163.048 Base-Backbone interact. energy: -2.838 local terms energy: -230.362069 where: bonds (distance) C4'-P energy: -45.739 bonds (distance) P-C4' energy: -66.832 flat angles C4'-P-C4' energy: -61.100 flat angles P-C4'-P energy: -35.011 tors. eta vs tors. theta energy: -21.680 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: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -557.138137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.138137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.138137 (E_RNA) where: Base-Base interactions energy: -293.457 where: short stacking energy: -139.676 Base-Backbone interact. energy: -1.018 local terms energy: -199.663028 where: bonds (distance) C4'-P energy: -50.996 bonds (distance) P-C4' energy: -66.775 flat angles C4'-P-C4' energy: -54.741 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -5.189 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: 7 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -681.339403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.339403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.539403 (E_RNA) where: Base-Base interactions energy: -356.481 where: short stacking energy: -160.388 Base-Backbone interact. energy: 2.404 local terms energy: -208.462920 where: bonds (distance) C4'-P energy: -60.249 bonds (distance) P-C4' energy: -51.922 flat angles C4'-P-C4' energy: -46.578 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -23.302 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: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -417.589240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.589240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.789240 (E_RNA) where: Base-Base interactions energy: -183.148 where: short stacking energy: -106.818 Base-Backbone interact. energy: -1.200 local terms energy: -204.441083 where: bonds (distance) C4'-P energy: -52.211 bonds (distance) P-C4' energy: -71.573 flat angles C4'-P-C4' energy: -45.855 flat angles P-C4'-P energy: -30.460 tors. eta vs tors. theta energy: -4.341 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -890.458052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.458052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.058052 (E_RNA) where: Base-Base interactions energy: -526.751 where: short stacking energy: -231.432 Base-Backbone interact. energy: -0.833 local terms energy: -312.474556 where: bonds (distance) C4'-P energy: -72.890 bonds (distance) P-C4' energy: -69.121 flat angles C4'-P-C4' energy: -70.253 flat angles P-C4'-P energy: -56.369 tors. eta vs tors. theta energy: -43.841 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -738.171853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.171853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.571853 (E_RNA) where: Base-Base interactions energy: -394.763 where: short stacking energy: -224.468 Base-Backbone interact. energy: -1.833 local terms energy: -292.976196 where: bonds (distance) C4'-P energy: -58.920 bonds (distance) P-C4' energy: -70.090 flat angles C4'-P-C4' energy: -67.268 flat angles P-C4'-P energy: -38.074 tors. eta vs tors. theta energy: -58.625 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: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -618.920263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.920263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.920263 (E_RNA) where: Base-Base interactions energy: -334.738 where: short stacking energy: -219.548 Base-Backbone interact. energy: -1.577 local terms energy: -282.604825 where: bonds (distance) C4'-P energy: -53.619 bonds (distance) P-C4' energy: -62.916 flat angles C4'-P-C4' energy: -65.429 flat angles P-C4'-P energy: -51.596 tors. eta vs tors. theta energy: -49.045 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: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -829.627415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.627415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.627415 (E_RNA) where: Base-Base interactions energy: -451.088 where: short stacking energy: -213.975 Base-Backbone interact. energy: 1.661 local terms energy: -290.200171 where: bonds (distance) C4'-P energy: -61.641 bonds (distance) P-C4' energy: -61.880 flat angles C4'-P-C4' energy: -64.683 flat angles P-C4'-P energy: -51.433 tors. eta vs tors. theta energy: -50.563 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: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -513.297717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.297717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.297717 (E_RNA) where: Base-Base interactions energy: -273.831 where: short stacking energy: -179.904 Base-Backbone interact. energy: -0.306 local terms energy: -239.160855 where: bonds (distance) C4'-P energy: -42.935 bonds (distance) P-C4' energy: -58.115 flat angles C4'-P-C4' energy: -58.376 flat angles P-C4'-P energy: -46.626 tors. eta vs tors. theta energy: -33.109 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: 7 Temperature: 1.150000 Total energy: -710.997492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.997492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.397492 (E_RNA) where: Base-Base interactions energy: -376.645 where: short stacking energy: -174.241 Base-Backbone interact. energy: 3.117 local terms energy: -252.869083 where: bonds (distance) C4'-P energy: -54.080 bonds (distance) P-C4' energy: -60.843 flat angles C4'-P-C4' energy: -59.699 flat angles P-C4'-P energy: -38.878 tors. eta vs tors. theta energy: -39.370 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: 7, replica: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -440.781148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.781148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.781148 (E_RNA) where: Base-Base interactions energy: -183.580 where: short stacking energy: -111.233 Base-Backbone interact. energy: 0.127 local terms energy: -221.328506 where: bonds (distance) C4'-P energy: -65.980 bonds (distance) P-C4' energy: -62.623 flat angles C4'-P-C4' energy: -58.668 flat angles P-C4'-P energy: -28.053 tors. eta vs tors. theta energy: -6.005 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -803.468725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.468725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.468725 (E_RNA) where: Base-Base interactions energy: -430.584 where: short stacking energy: -183.080 Base-Backbone interact. energy: -0.759 local terms energy: -219.125184 where: bonds (distance) C4'-P energy: -47.791 bonds (distance) P-C4' energy: -55.511 flat angles C4'-P-C4' energy: -53.182 flat angles P-C4'-P energy: -41.135 tors. eta vs tors. theta energy: -21.507 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: 7 Temperature: 1.300000 Total energy: -560.136046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.136046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.336046 (E_RNA) where: Base-Base interactions energy: -294.297 where: short stacking energy: -124.619 Base-Backbone interact. energy: -2.911 local terms energy: -189.128327 where: bonds (distance) C4'-P energy: -56.426 bonds (distance) P-C4' energy: -43.258 flat angles C4'-P-C4' energy: -49.822 flat angles P-C4'-P energy: -30.508 tors. eta vs tors. theta energy: -9.114 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -454.115120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.115120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.515120 (E_RNA) where: Base-Base interactions energy: -200.726 where: short stacking energy: -97.652 Base-Backbone interact. energy: -1.969 local terms energy: -193.820199 where: bonds (distance) C4'-P energy: -63.831 bonds (distance) P-C4' energy: -44.595 flat angles C4'-P-C4' energy: -53.346 flat angles P-C4'-P energy: -30.868 tors. eta vs tors. theta energy: -1.180 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: 1, replica: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -899.199088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.199088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.599088 (E_RNA) where: Base-Base interactions energy: -552.895 where: short stacking energy: -221.048 Base-Backbone interact. energy: -1.391 local terms energy: -296.312563 where: bonds (distance) C4'-P energy: -65.396 bonds (distance) P-C4' energy: -73.153 flat angles C4'-P-C4' energy: -69.062 flat angles P-C4'-P energy: -42.180 tors. eta vs tors. theta energy: -46.521 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: 2, replica: 6 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -766.247455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.247455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.647455 (E_RNA) where: Base-Base interactions energy: -400.092 where: short stacking energy: -222.321 Base-Backbone interact. energy: -0.634 local terms energy: -316.921847 where: bonds (distance) C4'-P energy: -73.224 bonds (distance) P-C4' energy: -66.071 flat angles C4'-P-C4' energy: -72.410 flat angles P-C4'-P energy: -51.496 tors. eta vs tors. theta energy: -53.722 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: 3, replica: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -909.449005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.449005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.849005 (E_RNA) where: Base-Base interactions energy: -514.985 where: short stacking energy: -241.459 Base-Backbone interact. energy: -1.153 local terms energy: -299.710768 where: bonds (distance) C4'-P energy: -60.386 bonds (distance) P-C4' energy: -67.941 flat angles C4'-P-C4' energy: -71.527 flat angles P-C4'-P energy: -43.958 tors. eta vs tors. theta energy: -55.898 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: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -731.951409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.951409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.751409 (E_RNA) where: Base-Base interactions energy: -414.747 where: short stacking energy: -222.562 Base-Backbone interact. energy: -0.069 local terms energy: -300.936215 where: bonds (distance) C4'-P energy: -69.839 bonds (distance) P-C4' energy: -64.702 flat angles C4'-P-C4' energy: -67.569 flat angles P-C4'-P energy: -43.189 tors. eta vs tors. theta energy: -55.638 Dist. restrs. and SS energy: -16.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -792.097033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.097033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.097033 (E_RNA) where: Base-Base interactions energy: -408.819 where: short stacking energy: -200.585 Base-Backbone interact. energy: -0.101 local terms energy: -284.177899 where: bonds (distance) C4'-P energy: -64.515 bonds (distance) P-C4' energy: -61.466 flat angles C4'-P-C4' energy: -65.436 flat angles P-C4'-P energy: -51.334 tors. eta vs tors. theta energy: -41.427 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: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -514.136441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.136441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.936441 (E_RNA) where: Base-Base interactions energy: -264.274 where: short stacking energy: -140.252 Base-Backbone interact. energy: 1.759 local terms energy: -226.421234 where: bonds (distance) C4'-P energy: -53.139 bonds (distance) P-C4' energy: -67.543 flat angles C4'-P-C4' energy: -57.928 flat angles P-C4'-P energy: -28.464 tors. eta vs tors. theta energy: -19.347 Dist. restrs. and SS energy: -25.200 (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: 8 Temperature: 1.200000 Total energy: -840.857227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.857227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.057227 (E_RNA) where: Base-Base interactions energy: -438.473 where: short stacking energy: -183.421 Base-Backbone interact. energy: -1.873 local terms energy: -245.711149 where: bonds (distance) C4'-P energy: -68.212 bonds (distance) P-C4' energy: -56.483 flat angles C4'-P-C4' energy: -53.471 flat angles P-C4'-P energy: -39.450 tors. eta vs tors. theta energy: -28.095 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: 5 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -463.211113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.211113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.611113 (E_RNA) where: Base-Base interactions energy: -215.874 where: short stacking energy: -134.385 Base-Backbone interact. energy: -2.175 local terms energy: -205.562311 where: bonds (distance) C4'-P energy: -47.550 bonds (distance) P-C4' energy: -60.728 flat angles C4'-P-C4' energy: -37.370 flat angles P-C4'-P energy: -42.476 tors. eta vs tors. theta energy: -17.438 Dist. restrs. and SS energy: -39.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -627.639321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.639321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.039321 (E_RNA) where: Base-Base interactions energy: -338.735 where: short stacking energy: -142.799 Base-Backbone interact. energy: -2.909 local terms energy: -192.394598 where: bonds (distance) C4'-P energy: -52.044 bonds (distance) P-C4' energy: -53.618 flat angles C4'-P-C4' energy: -53.156 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -12.428 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: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -437.263031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.263031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.863031 (E_RNA) where: Base-Base interactions energy: -197.070 where: short stacking energy: -85.077 Base-Backbone interact. energy: 5.335 local terms energy: -186.127850 where: bonds (distance) C4'-P energy: -56.745 bonds (distance) P-C4' energy: -65.104 flat angles C4'-P-C4' energy: -41.854 flat angles P-C4'-P energy: -33.497 tors. eta vs tors. theta energy: 11.072 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: 1, replica: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -939.557836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.557836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.557836 (E_RNA) where: Base-Base interactions energy: -573.523 where: short stacking energy: -234.602 Base-Backbone interact. energy: -1.405 local terms energy: -301.630104 where: bonds (distance) C4'-P energy: -61.134 bonds (distance) P-C4' energy: -62.400 flat angles C4'-P-C4' energy: -74.748 flat angles P-C4'-P energy: -43.342 tors. eta vs tors. theta energy: -60.005 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: 2, replica: 9 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -951.556313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.556313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.756313 (E_RNA) where: Base-Base interactions energy: -568.174 where: short stacking energy: -250.563 Base-Backbone interact. energy: -0.582 local terms energy: -291.000193 where: bonds (distance) C4'-P energy: -60.902 bonds (distance) P-C4' energy: -75.732 flat angles C4'-P-C4' energy: -59.148 flat angles P-C4'-P energy: -41.061 tors. eta vs tors. theta energy: -54.158 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -737.693554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.693554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.693554 (E_RNA) where: Base-Base interactions energy: -404.790 where: short stacking energy: -199.985 Base-Backbone interact. energy: -1.080 local terms energy: -268.823123 where: bonds (distance) C4'-P energy: -63.995 bonds (distance) P-C4' energy: -60.091 flat angles C4'-P-C4' energy: -61.710 flat angles P-C4'-P energy: -43.400 tors. eta vs tors. theta energy: -39.627 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: 8 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -842.445927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.445927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.045927 (E_RNA) where: Base-Base interactions energy: -493.181 where: short stacking energy: -217.654 Base-Backbone interact. energy: -2.006 local terms energy: -242.859046 where: bonds (distance) C4'-P energy: -51.300 bonds (distance) P-C4' energy: -68.992 flat angles C4'-P-C4' energy: -56.320 flat angles P-C4'-P energy: -28.733 tors. eta vs tors. theta energy: -37.513 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: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -738.187954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.187954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.787954 (E_RNA) where: Base-Base interactions energy: -430.553 where: short stacking energy: -201.203 Base-Backbone interact. energy: 0.124 local terms energy: -275.358665 where: bonds (distance) C4'-P energy: -54.598 bonds (distance) P-C4' energy: -67.744 flat angles C4'-P-C4' energy: -57.008 flat angles P-C4'-P energy: -48.490 tors. eta vs tors. theta energy: -47.518 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: 6, replica: 7 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -910.668467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.668467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.868467 (E_RNA) where: Base-Base interactions energy: -497.736 where: short stacking energy: -229.012 Base-Backbone interact. energy: -3.129 local terms energy: -255.004031 where: bonds (distance) C4'-P energy: -46.430 bonds (distance) P-C4' energy: -62.812 flat angles C4'-P-C4' energy: -59.087 flat angles P-C4'-P energy: -45.320 tors. eta vs tors. theta energy: -41.356 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: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -567.392139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.392139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.392139 (E_RNA) where: Base-Base interactions energy: -313.259 where: short stacking energy: -166.392 Base-Backbone interact. energy: -1.004 local terms energy: -226.128957 where: bonds (distance) C4'-P energy: -51.420 bonds (distance) P-C4' energy: -71.171 flat angles C4'-P-C4' energy: -47.799 flat angles P-C4'-P energy: -34.251 tors. eta vs tors. theta energy: -21.488 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: 8, replica: 4 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -750.436690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.436690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.036690 (E_RNA) where: Base-Base interactions energy: -387.731 where: short stacking energy: -178.047 Base-Backbone interact. energy: -0.864 local terms energy: -230.441889 where: bonds (distance) C4'-P energy: -61.948 bonds (distance) P-C4' energy: -39.052 flat angles C4'-P-C4' energy: -61.674 flat angles P-C4'-P energy: -36.009 tors. eta vs tors. theta energy: -31.759 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: 9, replica: 5 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -460.175592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.175592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.775592 (E_RNA) where: Base-Base interactions energy: -204.535 where: short stacking energy: -133.739 Base-Backbone interact. energy: 0.067 local terms energy: -214.307065 where: bonds (distance) C4'-P energy: -64.664 bonds (distance) P-C4' energy: -62.369 flat angles C4'-P-C4' energy: -49.778 flat angles P-C4'-P energy: -30.512 tors. eta vs tors. theta energy: -6.985 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: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -474.213155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.213155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.213155 (E_RNA) where: Base-Base interactions energy: -218.071 where: short stacking energy: -108.252 Base-Backbone interact. energy: 2.689 local terms energy: -195.831160 where: bonds (distance) C4'-P energy: -53.412 bonds (distance) P-C4' energy: -60.364 flat angles C4'-P-C4' energy: -47.536 flat angles P-C4'-P energy: -36.640 tors. eta vs tors. theta energy: 2.121 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: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -920.436089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.436089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.436089 (E_RNA) where: Base-Base interactions energy: -568.598 where: short stacking energy: -236.721 Base-Backbone interact. energy: -0.479 local terms energy: -297.358611 where: bonds (distance) C4'-P energy: -67.606 bonds (distance) P-C4' energy: -70.784 flat angles C4'-P-C4' energy: -70.998 flat angles P-C4'-P energy: -39.950 tors. eta vs tors. theta energy: -48.020 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: 2, replica: 9 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -967.620223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.620223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.820223 (E_RNA) where: Base-Base interactions energy: -567.543 where: short stacking energy: -235.668 Base-Backbone interact. energy: 1.072 local terms energy: -309.349065 where: bonds (distance) C4'-P energy: -66.984 bonds (distance) P-C4' energy: -73.502 flat angles C4'-P-C4' energy: -72.413 flat angles P-C4'-P energy: -50.799 tors. eta vs tors. theta energy: -45.650 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -932.909976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.909976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.309976 (E_RNA) where: Base-Base interactions energy: -544.229 where: short stacking energy: -233.018 Base-Backbone interact. energy: -2.210 local terms energy: -283.871103 where: bonds (distance) C4'-P energy: -56.370 bonds (distance) P-C4' energy: -62.946 flat angles C4'-P-C4' energy: -76.989 flat angles P-C4'-P energy: -35.157 tors. eta vs tors. theta energy: -52.408 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: 6 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -742.271378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.271378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.671378 (E_RNA) where: Base-Base interactions energy: -409.932 where: short stacking energy: -203.390 Base-Backbone interact. energy: -1.066 local terms energy: -264.672766 where: bonds (distance) C4'-P energy: -69.111 bonds (distance) P-C4' energy: -60.787 flat angles C4'-P-C4' energy: -58.444 flat angles P-C4'-P energy: -39.903 tors. eta vs tors. theta energy: -36.427 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: 5, replica: 7 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -941.213050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.213050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.413050 (E_RNA) where: Base-Base interactions energy: -515.592 where: short stacking energy: -224.449 Base-Backbone interact. energy: -1.839 local terms energy: -268.982098 where: bonds (distance) C4'-P energy: -47.284 bonds (distance) P-C4' energy: -53.160 flat angles C4'-P-C4' energy: -63.554 flat angles P-C4'-P energy: -54.257 tors. eta vs tors. theta energy: -50.727 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: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -745.801771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.801771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.401771 (E_RNA) where: Base-Base interactions energy: -449.643 where: short stacking energy: -216.756 Base-Backbone interact. energy: -3.911 local terms energy: -259.847770 where: bonds (distance) C4'-P energy: -54.187 bonds (distance) P-C4' energy: -55.263 flat angles C4'-P-C4' energy: -58.095 flat angles P-C4'-P energy: -39.016 tors. eta vs tors. theta energy: -53.287 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: 7, replica: 4 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -874.216968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.216968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.416968 (E_RNA) where: Base-Base interactions energy: -463.703 where: short stacking energy: -191.160 Base-Backbone interact. energy: -0.944 local terms energy: -263.769634 where: bonds (distance) C4'-P energy: -67.408 bonds (distance) P-C4' energy: -65.444 flat angles C4'-P-C4' energy: -62.871 flat angles P-C4'-P energy: -35.764 tors. eta vs tors. theta energy: -32.283 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: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -640.969408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.969408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.569408 (E_RNA) where: Base-Base interactions energy: -377.476 where: short stacking energy: -193.177 Base-Backbone interact. energy: 7.652 local terms energy: -229.745259 where: bonds (distance) C4'-P energy: -55.484 bonds (distance) P-C4' energy: -59.795 flat angles C4'-P-C4' energy: -47.855 flat angles P-C4'-P energy: -33.304 tors. eta vs tors. theta energy: -33.307 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -649.141678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.141678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.341678 (E_RNA) where: Base-Base interactions energy: -326.419 where: short stacking energy: -151.283 Base-Backbone interact. energy: -0.766 local terms energy: -230.155827 where: bonds (distance) C4'-P energy: -63.033 bonds (distance) P-C4' energy: -55.643 flat angles C4'-P-C4' energy: -56.864 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -30.264 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: 10, replica: 5 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -476.790529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.790529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.590529 (E_RNA) where: Base-Base interactions energy: -238.466 where: short stacking energy: -122.981 Base-Backbone interact. energy: -0.744 local terms energy: -194.380124 where: bonds (distance) C4'-P energy: -42.859 bonds (distance) P-C4' energy: -58.579 flat angles C4'-P-C4' energy: -48.760 flat angles P-C4'-P energy: -38.656 tors. eta vs tors. theta energy: -5.527 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: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -935.977992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.977992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.177992 (E_RNA) where: Base-Base interactions energy: -567.076 where: short stacking energy: -224.560 Base-Backbone interact. energy: -3.446 local terms energy: -300.655441 where: bonds (distance) C4'-P energy: -70.878 bonds (distance) P-C4' energy: -72.218 flat angles C4'-P-C4' energy: -63.819 flat angles P-C4'-P energy: -44.839 tors. eta vs tors. theta energy: -48.900 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: 2, replica: 9 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -1034.108229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.108229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.308229 (E_RNA) where: Base-Base interactions energy: -613.478 where: short stacking energy: -291.987 Base-Backbone interact. energy: -0.505 local terms energy: -328.325283 where: bonds (distance) C4'-P energy: -66.135 bonds (distance) P-C4' energy: -57.806 flat angles C4'-P-C4' energy: -76.325 flat angles P-C4'-P energy: -49.440 tors. eta vs tors. theta energy: -78.620 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -935.744784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.744784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.744784 (E_RNA) where: Base-Base interactions energy: -556.154 where: short stacking energy: -249.389 Base-Backbone interact. energy: 5.810 local terms energy: -277.400232 where: bonds (distance) C4'-P energy: -57.064 bonds (distance) P-C4' energy: -59.793 flat angles C4'-P-C4' energy: -65.214 flat angles P-C4'-P energy: -45.272 tors. eta vs tors. theta energy: -50.057 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: 7 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -997.501160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.501160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.501160 (E_RNA) where: Base-Base interactions energy: -562.666 where: short stacking energy: -252.824 Base-Backbone interact. energy: -2.778 local terms energy: -279.057270 where: bonds (distance) C4'-P energy: -61.864 bonds (distance) P-C4' energy: -66.981 flat angles C4'-P-C4' energy: -54.767 flat angles P-C4'-P energy: -40.076 tors. eta vs tors. theta energy: -55.369 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: 6 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -734.595445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.595445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.595445 (E_RNA) where: Base-Base interactions energy: -392.264 where: short stacking energy: -184.166 Base-Backbone interact. energy: -1.643 local terms energy: -259.687841 where: bonds (distance) C4'-P energy: -63.422 bonds (distance) P-C4' energy: -64.374 flat angles C4'-P-C4' energy: -66.356 flat angles P-C4'-P energy: -29.335 tors. eta vs tors. theta energy: -36.201 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: 6, replica: 4 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -922.212758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.212758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.012758 (E_RNA) where: Base-Base interactions energy: -499.266 where: short stacking energy: -204.961 Base-Backbone interact. energy: -1.481 local terms energy: -279.265736 where: bonds (distance) C4'-P energy: -62.390 bonds (distance) P-C4' energy: -65.629 flat angles C4'-P-C4' energy: -66.156 flat angles P-C4'-P energy: -51.118 tors. eta vs tors. theta energy: -33.973 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: 7, replica: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -737.107865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.107865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.907865 (E_RNA) where: Base-Base interactions energy: -454.742 where: short stacking energy: -182.747 Base-Backbone interact. energy: 6.063 local terms energy: -245.228934 where: bonds (distance) C4'-P energy: -62.836 bonds (distance) P-C4' energy: -57.893 flat angles C4'-P-C4' energy: -56.178 flat angles P-C4'-P energy: -36.407 tors. eta vs tors. theta energy: -31.915 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: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -725.046331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.046331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.246331 (E_RNA) where: Base-Base interactions energy: -408.149 where: short stacking energy: -180.610 Base-Backbone interact. energy: 0.476 local terms energy: -216.573331 where: bonds (distance) C4'-P energy: -53.219 bonds (distance) P-C4' energy: -58.517 flat angles C4'-P-C4' energy: -55.384 flat angles P-C4'-P energy: -28.404 tors. eta vs tors. theta energy: -21.050 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: 9, replica: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -583.926220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.926220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.326220 (E_RNA) where: Base-Base interactions energy: -337.261 where: short stacking energy: -151.778 Base-Backbone interact. energy: -0.678 local terms energy: -206.386965 where: bonds (distance) C4'-P energy: -59.701 bonds (distance) P-C4' energy: -53.901 flat angles C4'-P-C4' energy: -46.433 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -20.134 Dist. restrs. and SS energy: -39.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -531.529293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.529293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.529293 (E_RNA) where: Base-Base interactions energy: -276.161 where: short stacking energy: -127.170 Base-Backbone interact. energy: -2.030 local terms energy: -208.338427 where: bonds (distance) C4'-P energy: -47.763 bonds (distance) P-C4' energy: -69.679 flat angles C4'-P-C4' energy: -43.098 flat angles P-C4'-P energy: -38.520 tors. eta vs tors. theta energy: -9.279 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: 9 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -1045.119250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.119250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.519250 (E_RNA) where: Base-Base interactions energy: -619.121 where: short stacking energy: -277.408 Base-Backbone interact. energy: -3.139 local terms energy: -329.259826 where: bonds (distance) C4'-P energy: -65.849 bonds (distance) P-C4' energy: -69.974 flat angles C4'-P-C4' energy: -73.019 flat angles P-C4'-P energy: -43.582 tors. eta vs tors. theta energy: -76.837 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: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -911.874615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.874615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.674615 (E_RNA) where: Base-Base interactions energy: -554.503 where: short stacking energy: -228.827 Base-Backbone interact. energy: -0.126 local terms energy: -296.045096 where: bonds (distance) C4'-P energy: -60.830 bonds (distance) P-C4' energy: -70.859 flat angles C4'-P-C4' energy: -67.564 flat angles P-C4'-P energy: -50.219 tors. eta vs tors. theta energy: -46.573 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: 3, replica: 7 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -1036.189023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.189023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.389023 (E_RNA) where: Base-Base interactions energy: -589.472 where: short stacking energy: -262.733 Base-Backbone interact. energy: 0.008 local terms energy: -291.925114 where: bonds (distance) C4'-P energy: -60.279 bonds (distance) P-C4' energy: -61.993 flat angles C4'-P-C4' energy: -65.538 flat angles P-C4'-P energy: -47.498 tors. eta vs tors. theta energy: -56.617 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: 8 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -911.468215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.468215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.468215 (E_RNA) where: Base-Base interactions energy: -523.184 where: short stacking energy: -211.404 Base-Backbone interact. energy: -2.829 local terms energy: -277.455060 where: bonds (distance) C4'-P energy: -66.470 bonds (distance) P-C4' energy: -59.818 flat angles C4'-P-C4' energy: -60.947 flat angles P-C4'-P energy: -39.694 tors. eta vs tors. theta energy: -50.527 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: 5, replica: 4 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -990.416053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.416053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.016053 (E_RNA) where: Base-Base interactions energy: -575.651 where: short stacking energy: -252.552 Base-Backbone interact. energy: 0.622 local terms energy: -256.987113 where: bonds (distance) C4'-P energy: -48.247 bonds (distance) P-C4' energy: -60.872 flat angles C4'-P-C4' energy: -60.685 flat angles P-C4'-P energy: -33.380 tors. eta vs tors. theta energy: -53.803 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: 6 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -728.834102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.834102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.834102 (E_RNA) where: Base-Base interactions energy: -408.120 where: short stacking energy: -191.319 Base-Backbone interact. energy: 0.548 local terms energy: -249.261939 where: bonds (distance) C4'-P energy: -55.313 bonds (distance) P-C4' energy: -64.919 flat angles C4'-P-C4' energy: -64.821 flat angles P-C4'-P energy: -33.022 tors. eta vs tors. theta energy: -31.187 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: 7, replica: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -744.534898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.534898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.934898 (E_RNA) where: Base-Base interactions energy: -382.632 where: short stacking energy: -155.013 Base-Backbone interact. energy: 1.867 local terms energy: -261.169893 where: bonds (distance) C4'-P energy: -60.089 bonds (distance) P-C4' energy: -64.139 flat angles C4'-P-C4' energy: -67.754 flat angles P-C4'-P energy: -37.188 tors. eta vs tors. theta energy: -32.000 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: 8, replica: 2 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -707.927107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.927107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.527107 (E_RNA) where: Base-Base interactions energy: -415.006 where: short stacking energy: -187.258 Base-Backbone interact. energy: -4.325 local terms energy: -247.196270 where: bonds (distance) C4'-P energy: -57.668 bonds (distance) P-C4' energy: -51.431 flat angles C4'-P-C4' energy: -64.085 flat angles P-C4'-P energy: -41.939 tors. eta vs tors. theta energy: -32.074 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -527.345205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.345205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.945205 (E_RNA) where: Base-Base interactions energy: -274.899 where: short stacking energy: -134.834 Base-Backbone interact. energy: -0.266 local terms energy: -201.780610 where: bonds (distance) C4'-P energy: -57.307 bonds (distance) P-C4' energy: -45.387 flat angles C4'-P-C4' energy: -51.083 flat angles P-C4'-P energy: -40.631 tors. eta vs tors. theta energy: -7.373 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: 1 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -632.023417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.023417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.823417 (E_RNA) where: Base-Base interactions energy: -314.126 where: short stacking energy: -145.167 Base-Backbone interact. energy: 1.110 local terms energy: -221.808273 where: bonds (distance) C4'-P energy: -56.852 bonds (distance) P-C4' energy: -52.863 flat angles C4'-P-C4' energy: -50.260 flat angles P-C4'-P energy: -30.146 tors. eta vs tors. theta energy: -31.687 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: 1, replica: 9 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -1070.380467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.380467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.580467 (E_RNA) where: Base-Base interactions energy: -626.951 where: short stacking energy: -287.021 Base-Backbone interact. energy: -3.574 local terms energy: -348.055211 where: bonds (distance) C4'-P energy: -74.975 bonds (distance) P-C4' energy: -64.967 flat angles C4'-P-C4' energy: -73.015 flat angles P-C4'-P energy: -51.369 tors. eta vs tors. theta energy: -83.730 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: 2, replica: 7 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -1076.003250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.003250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.203250 (E_RNA) where: Base-Base interactions energy: -613.664 where: short stacking energy: -251.933 Base-Backbone interact. energy: -2.353 local terms energy: -305.186321 where: bonds (distance) C4'-P energy: -62.203 bonds (distance) P-C4' energy: -69.310 flat angles C4'-P-C4' energy: -74.773 flat angles P-C4'-P energy: -38.907 tors. eta vs tors. theta energy: -59.993 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: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -879.536195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.536195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.736195 (E_RNA) where: Base-Base interactions energy: -542.949 where: short stacking energy: -235.771 Base-Backbone interact. energy: -3.515 local terms energy: -277.272759 where: bonds (distance) C4'-P energy: -53.631 bonds (distance) P-C4' energy: -58.927 flat angles C4'-P-C4' energy: -61.335 flat angles P-C4'-P energy: -36.869 tors. eta vs tors. theta energy: -66.512 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: 4, replica: 4 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -1048.239256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.239256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.639256 (E_RNA) where: Base-Base interactions energy: -601.388 where: short stacking energy: -253.597 Base-Backbone interact. energy: 0.114 local terms energy: -290.364614 where: bonds (distance) C4'-P energy: -67.704 bonds (distance) P-C4' energy: -51.802 flat angles C4'-P-C4' energy: -66.632 flat angles P-C4'-P energy: -42.417 tors. eta vs tors. theta energy: -61.809 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: 8 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -887.563349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.563349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.563349 (E_RNA) where: Base-Base interactions energy: -506.364 where: short stacking energy: -219.670 Base-Backbone interact. energy: -1.578 local terms energy: -271.621407 where: bonds (distance) C4'-P energy: -63.145 bonds (distance) P-C4' energy: -64.323 flat angles C4'-P-C4' energy: -55.374 flat angles P-C4'-P energy: -42.791 tors. eta vs tors. theta energy: -45.988 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: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -817.012529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.012529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.212529 (E_RNA) where: Base-Base interactions energy: -422.162 where: short stacking energy: -197.879 Base-Backbone interact. energy: -1.103 local terms energy: -274.948052 where: bonds (distance) C4'-P energy: -60.630 bonds (distance) P-C4' energy: -61.648 flat angles C4'-P-C4' energy: -67.187 flat angles P-C4'-P energy: -42.758 tors. eta vs tors. theta energy: -42.725 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: 6 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -725.540797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.540797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.540797 (E_RNA) where: Base-Base interactions energy: -406.041 where: short stacking energy: -181.300 Base-Backbone interact. energy: -0.680 local terms energy: -237.819414 where: bonds (distance) C4'-P energy: -45.480 bonds (distance) P-C4' energy: -56.275 flat angles C4'-P-C4' energy: -55.912 flat angles P-C4'-P energy: -38.160 tors. eta vs tors. theta energy: -41.993 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: 13 Temperature: 1.250000 Total energy: -676.953962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.953962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.953962 (E_RNA) where: Base-Base interactions energy: -414.715 where: short stacking energy: -207.735 Base-Backbone interact. energy: -0.125 local terms energy: -217.114066 where: bonds (distance) C4'-P energy: -48.769 bonds (distance) P-C4' energy: -50.968 flat angles C4'-P-C4' energy: -58.433 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -38.340 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: 9, replica: 5 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -543.943802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.943802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.543802 (E_RNA) where: Base-Base interactions energy: -309.015 where: short stacking energy: -129.736 Base-Backbone interact. energy: 3.192 local terms energy: -187.721088 where: bonds (distance) C4'-P energy: -47.247 bonds (distance) P-C4' energy: -39.967 flat angles C4'-P-C4' energy: -48.415 flat angles P-C4'-P energy: -39.201 tors. eta vs tors. theta energy: -12.892 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: 1 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -710.634442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.634442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.434442 (E_RNA) where: Base-Base interactions energy: -377.728 where: short stacking energy: -153.250 Base-Backbone interact. energy: -0.881 local terms energy: -207.825742 where: bonds (distance) C4'-P energy: -48.874 bonds (distance) P-C4' energy: -56.746 flat angles C4'-P-C4' energy: -54.151 flat angles P-C4'-P energy: -31.190 tors. eta vs tors. theta energy: -16.865 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: 1, replica: 9 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -1079.552274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.552274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.752274 (E_RNA) where: Base-Base interactions energy: -661.515 where: short stacking energy: -284.144 Base-Backbone interact. energy: -3.536 local terms energy: -322.702038 where: bonds (distance) C4'-P energy: -58.306 bonds (distance) P-C4' energy: -65.889 flat angles C4'-P-C4' energy: -72.639 flat angles P-C4'-P energy: -52.676 tors. eta vs tors. theta energy: -73.192 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: 2, replica: 7 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -1096.985856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.985856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.185856 (E_RNA) where: Base-Base interactions energy: -650.710 where: short stacking energy: -264.449 Base-Backbone interact. energy: 1.143 local terms energy: -292.618413 where: bonds (distance) C4'-P energy: -59.317 bonds (distance) P-C4' energy: -75.793 flat angles C4'-P-C4' energy: -67.405 flat angles P-C4'-P energy: -30.328 tors. eta vs tors. theta energy: -59.775 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: 4 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -1097.955459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.955459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.355459 (E_RNA) where: Base-Base interactions energy: -620.877 where: short stacking energy: -268.163 Base-Backbone interact. energy: -0.737 local terms energy: -319.741483 where: bonds (distance) C4'-P energy: -60.184 bonds (distance) P-C4' energy: -65.029 flat angles C4'-P-C4' energy: -73.113 flat angles P-C4'-P energy: -49.622 tors. eta vs tors. theta energy: -71.794 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: 3 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -859.670417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.670417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.270417 (E_RNA) where: Base-Base interactions energy: -545.574 where: short stacking energy: -235.971 Base-Backbone interact. energy: -2.761 local terms energy: -251.935816 where: bonds (distance) C4'-P energy: -63.924 bonds (distance) P-C4' energy: -45.905 flat angles C4'-P-C4' energy: -60.167 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -55.679 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: 5, replica: 10 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -847.912582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.912582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.312582 (E_RNA) where: Base-Base interactions energy: -456.538 where: short stacking energy: -233.307 Base-Backbone interact. energy: -0.789 local terms energy: -278.985509 where: bonds (distance) C4'-P energy: -51.827 bonds (distance) P-C4' energy: -65.143 flat angles C4'-P-C4' energy: -67.131 flat angles P-C4'-P energy: -41.654 tors. eta vs tors. theta energy: -53.229 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: 8 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -794.073129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.073129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.873129 (E_RNA) where: Base-Base interactions energy: -442.132 where: short stacking energy: -186.455 Base-Backbone interact. energy: 3.837 local terms energy: -249.578086 where: bonds (distance) C4'-P energy: -63.157 bonds (distance) P-C4' energy: -55.218 flat angles C4'-P-C4' energy: -66.630 flat angles P-C4'-P energy: -33.535 tors. eta vs tors. theta energy: -31.038 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: 7, replica: 6 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -741.142513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.142513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.542513 (E_RNA) where: Base-Base interactions energy: -447.636 where: short stacking energy: -194.008 Base-Backbone interact. energy: -1.043 local terms energy: -216.864135 where: bonds (distance) C4'-P energy: -55.975 bonds (distance) P-C4' energy: -44.953 flat angles C4'-P-C4' energy: -42.863 flat angles P-C4'-P energy: -42.423 tors. eta vs tors. theta energy: -30.649 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: 8, replica: 2 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -687.327262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.327262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.927262 (E_RNA) where: Base-Base interactions energy: -398.315 where: short stacking energy: -190.228 Base-Backbone interact. energy: -0.044 local terms energy: -238.568617 where: bonds (distance) C4'-P energy: -55.070 bonds (distance) P-C4' energy: -51.160 flat angles C4'-P-C4' energy: -60.287 flat angles P-C4'-P energy: -39.906 tors. eta vs tors. theta energy: -32.145 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: 1 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -784.828936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.828936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.628936 (E_RNA) where: Base-Base interactions energy: -435.102 where: short stacking energy: -189.646 Base-Backbone interact. energy: 0.891 local terms energy: -208.418665 where: bonds (distance) C4'-P energy: -42.023 bonds (distance) P-C4' energy: -52.118 flat angles C4'-P-C4' energy: -43.284 flat angles P-C4'-P energy: -32.592 tors. eta vs tors. theta energy: -38.401 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: 10, replica: 5 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -557.307920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.307920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.707920 (E_RNA) where: Base-Base interactions energy: -272.519 where: short stacking energy: -122.527 Base-Backbone interact. energy: -2.008 local terms energy: -198.180334 where: bonds (distance) C4'-P energy: -51.712 bonds (distance) P-C4' energy: -56.346 flat angles C4'-P-C4' energy: -53.571 flat angles P-C4'-P energy: -29.193 tors. eta vs tors. theta energy: -7.358 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: 9 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -1075.070725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.070725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.270725 (E_RNA) where: Base-Base interactions energy: -662.075 where: short stacking energy: -269.733 Base-Backbone interact. energy: -1.766 local terms energy: -319.429774 where: bonds (distance) C4'-P energy: -62.887 bonds (distance) P-C4' energy: -70.862 flat angles C4'-P-C4' energy: -63.694 flat angles P-C4'-P energy: -46.501 tors. eta vs tors. theta energy: -75.485 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: 2, replica: 7 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -1137.423128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.423128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.023128 (E_RNA) where: Base-Base interactions energy: -671.135 where: short stacking energy: -269.542 Base-Backbone interact. energy: 1.847 local terms energy: -309.735746 where: bonds (distance) C4'-P energy: -61.048 bonds (distance) P-C4' energy: -70.710 flat angles C4'-P-C4' energy: -68.257 flat angles P-C4'-P energy: -45.195 tors. eta vs tors. theta energy: -64.527 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: 3, replica: 4 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -1113.439426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.439426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.039426 (E_RNA) where: Base-Base interactions energy: -623.430 where: short stacking energy: -278.423 Base-Backbone interact. energy: -1.329 local terms energy: -330.279794 where: bonds (distance) C4'-P energy: -73.364 bonds (distance) P-C4' energy: -65.211 flat angles C4'-P-C4' energy: -70.684 flat angles P-C4'-P energy: -47.528 tors. eta vs tors. theta energy: -73.493 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: 3 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -852.817640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.817640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.017640 (E_RNA) where: Base-Base interactions energy: -512.350 where: short stacking energy: -235.028 Base-Backbone interact. energy: -0.238 local terms energy: -284.429538 where: bonds (distance) C4'-P energy: -62.178 bonds (distance) P-C4' energy: -68.249 flat angles C4'-P-C4' energy: -56.911 flat angles P-C4'-P energy: -42.045 tors. eta vs tors. theta energy: -55.046 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: 10 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -830.059283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.059283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.859283 (E_RNA) where: Base-Base interactions energy: -441.817 where: short stacking energy: -219.055 Base-Backbone interact. energy: -0.237 local terms energy: -272.804853 where: bonds (distance) C4'-P energy: -56.775 bonds (distance) P-C4' energy: -70.486 flat angles C4'-P-C4' energy: -61.682 flat angles P-C4'-P energy: -31.228 tors. eta vs tors. theta energy: -52.634 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: 8 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -794.496162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.496162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.296162 (E_RNA) where: Base-Base interactions energy: -446.144 where: short stacking energy: -193.743 Base-Backbone interact. energy: 2.988 local terms energy: -245.140216 where: bonds (distance) C4'-P energy: -43.248 bonds (distance) P-C4' energy: -69.014 flat angles C4'-P-C4' energy: -60.601 flat angles P-C4'-P energy: -38.627 tors. eta vs tors. theta energy: -33.650 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: 7, replica: 6 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -717.052796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.052796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.852796 (E_RNA) where: Base-Base interactions energy: -396.242 where: short stacking energy: -185.610 Base-Backbone interact. energy: -1.949 local terms energy: -239.662109 where: bonds (distance) C4'-P energy: -58.917 bonds (distance) P-C4' energy: -69.705 flat angles C4'-P-C4' energy: -50.793 flat angles P-C4'-P energy: -34.457 tors. eta vs tors. theta energy: -25.790 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: 1 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -854.462274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.462274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.462274 (E_RNA) where: Base-Base interactions energy: -459.401 where: short stacking energy: -197.274 Base-Backbone interact. energy: 3.951 local terms energy: -255.011621 where: bonds (distance) C4'-P energy: -59.807 bonds (distance) P-C4' energy: -61.496 flat angles C4'-P-C4' energy: -63.175 flat angles P-C4'-P energy: -32.916 tors. eta vs tors. theta energy: -37.617 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: 2 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -545.215190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.215190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.015190 (E_RNA) where: Base-Base interactions energy: -278.608 where: short stacking energy: -120.095 Base-Backbone interact. energy: 1.718 local terms energy: -216.125625 where: bonds (distance) C4'-P energy: -67.724 bonds (distance) P-C4' energy: -58.005 flat angles C4'-P-C4' energy: -51.402 flat angles P-C4'-P energy: -28.703 tors. eta vs tors. theta energy: -10.291 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: 10, replica: 5 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -595.388850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.388850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.588850 (E_RNA) where: Base-Base interactions energy: -302.190 where: short stacking energy: -139.738 Base-Backbone interact. energy: 0.290 local terms energy: -201.689020 where: bonds (distance) C4'-P energy: -58.028 bonds (distance) P-C4' energy: -56.075 flat angles C4'-P-C4' energy: -42.819 flat angles P-C4'-P energy: -31.360 tors. eta vs tors. theta energy: -13.406 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: 7 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -1171.929094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.929094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.329094 (E_RNA) where: Base-Base interactions energy: -712.721 where: short stacking energy: -278.856 Base-Backbone interact. energy: -2.042 local terms energy: -300.565679 where: bonds (distance) C4'-P energy: -65.698 bonds (distance) P-C4' energy: -72.308 flat angles C4'-P-C4' energy: -66.486 flat angles P-C4'-P energy: -37.730 tors. eta vs tors. theta energy: -58.344 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: 2, replica: 9 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -1061.129178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.129178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.529178 (E_RNA) where: Base-Base interactions energy: -658.091 where: short stacking energy: -266.870 Base-Backbone interact. energy: -3.671 local terms energy: -305.767545 where: bonds (distance) C4'-P energy: -61.112 bonds (distance) P-C4' energy: -65.150 flat angles C4'-P-C4' energy: -63.749 flat angles P-C4'-P energy: -45.160 tors. eta vs tors. theta energy: -70.597 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: 3, replica: 4 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -1078.212375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.212375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.612375 (E_RNA) where: Base-Base interactions energy: -617.573 where: short stacking energy: -267.001 Base-Backbone interact. energy: -2.650 local terms energy: -301.389241 where: bonds (distance) C4'-P energy: -68.555 bonds (distance) P-C4' energy: -63.125 flat angles C4'-P-C4' energy: -68.449 flat angles P-C4'-P energy: -33.281 tors. eta vs tors. theta energy: -67.980 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: 3 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -814.662805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.662805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.262805 (E_RNA) where: Base-Base interactions energy: -505.817 where: short stacking energy: -217.763 Base-Backbone interact. energy: -1.826 local terms energy: -256.619244 where: bonds (distance) C4'-P energy: -48.818 bonds (distance) P-C4' energy: -65.739 flat angles C4'-P-C4' energy: -52.502 flat angles P-C4'-P energy: -41.559 tors. eta vs tors. theta energy: -48.001 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: 5, replica: 10 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -896.057452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.057452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.457452 (E_RNA) where: Base-Base interactions energy: -503.405 where: short stacking energy: -252.001 Base-Backbone interact. energy: 0.102 local terms energy: -272.154748 where: bonds (distance) C4'-P energy: -46.413 bonds (distance) P-C4' energy: -62.463 flat angles C4'-P-C4' energy: -59.662 flat angles P-C4'-P energy: -41.423 tors. eta vs tors. theta energy: -62.195 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: 8 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -846.312395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.312395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.512395 (E_RNA) where: Base-Base interactions energy: -483.880 where: short stacking energy: -204.697 Base-Backbone interact. energy: -2.996 local terms energy: -258.636334 where: bonds (distance) C4'-P energy: -59.826 bonds (distance) P-C4' energy: -68.046 flat angles C4'-P-C4' energy: -50.545 flat angles P-C4'-P energy: -38.394 tors. eta vs tors. theta energy: -41.825 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: 1 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -941.005104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.005104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.405104 (E_RNA) where: Base-Base interactions energy: -518.791 where: short stacking energy: -219.912 Base-Backbone interact. energy: -2.114 local terms energy: -263.500497 where: bonds (distance) C4'-P energy: -53.556 bonds (distance) P-C4' energy: -70.272 flat angles C4'-P-C4' energy: -55.981 flat angles P-C4'-P energy: -40.298 tors. eta vs tors. theta energy: -43.393 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: 6 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -675.459882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.459882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.659882 (E_RNA) where: Base-Base interactions energy: -358.674 where: short stacking energy: -167.518 Base-Backbone interact. energy: -0.880 local terms energy: -251.105346 where: bonds (distance) C4'-P energy: -55.327 bonds (distance) P-C4' energy: -69.930 flat angles C4'-P-C4' energy: -58.949 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -40.099 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: 16 Temperature: 1.300000 Total energy: -676.658643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.658643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.858643 (E_RNA) where: Base-Base interactions energy: -347.608 where: short stacking energy: -177.280 Base-Backbone interact. energy: -1.029 local terms energy: -227.222139 where: bonds (distance) C4'-P energy: -57.391 bonds (distance) P-C4' energy: -42.874 flat angles C4'-P-C4' energy: -50.430 flat angles P-C4'-P energy: -32.532 tors. eta vs tors. theta energy: -43.995 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: 10, replica: 2 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -527.325724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.325724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.725724 (E_RNA) where: Base-Base interactions energy: -266.682 where: short stacking energy: -132.049 Base-Backbone interact. energy: -1.459 local terms energy: -201.585402 where: bonds (distance) C4'-P energy: -50.073 bonds (distance) P-C4' energy: -63.591 flat angles C4'-P-C4' energy: -46.255 flat angles P-C4'-P energy: -31.221 tors. eta vs tors. theta energy: -10.445 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: 1, replica: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -1195.484908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.484908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.884908 (E_RNA) where: Base-Base interactions energy: -704.522 where: short stacking energy: -274.619 Base-Backbone interact. energy: -2.667 local terms energy: -331.696164 where: bonds (distance) C4'-P energy: -64.301 bonds (distance) P-C4' energy: -67.170 flat angles C4'-P-C4' energy: -76.857 flat angles P-C4'-P energy: -52.464 tors. eta vs tors. theta energy: -70.904 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: 2, replica: 4 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -1113.781907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.781907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.981907 (E_RNA) where: Base-Base interactions energy: -640.816 where: short stacking energy: -290.249 Base-Backbone interact. energy: -0.525 local terms energy: -317.641204 where: bonds (distance) C4'-P energy: -63.139 bonds (distance) P-C4' energy: -65.866 flat angles C4'-P-C4' energy: -63.763 flat angles P-C4'-P energy: -53.248 tors. eta vs tors. theta energy: -71.626 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: 9 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -1040.364206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.364206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.564206 (E_RNA) where: Base-Base interactions energy: -636.661 where: short stacking energy: -278.535 Base-Backbone interact. energy: -2.737 local terms energy: -309.166029 where: bonds (distance) C4'-P energy: -59.768 bonds (distance) P-C4' energy: -68.840 flat angles C4'-P-C4' energy: -71.980 flat angles P-C4'-P energy: -36.121 tors. eta vs tors. theta energy: -72.458 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: 4, replica: 10 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -998.447030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.447030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.247030 (E_RNA) where: Base-Base interactions energy: -580.413 where: short stacking energy: -255.746 Base-Backbone interact. energy: 1.283 local terms energy: -295.116772 where: bonds (distance) C4'-P energy: -73.852 bonds (distance) P-C4' energy: -62.415 flat angles C4'-P-C4' energy: -62.824 flat angles P-C4'-P energy: -36.151 tors. eta vs tors. theta energy: -59.875 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: 5, replica: 3 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -813.977475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.977475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.177475 (E_RNA) where: Base-Base interactions energy: -510.773 where: short stacking energy: -201.617 Base-Backbone interact. energy: -2.148 local terms energy: -254.256255 where: bonds (distance) C4'-P energy: -64.196 bonds (distance) P-C4' energy: -46.220 flat angles C4'-P-C4' energy: -53.341 flat angles P-C4'-P energy: -43.188 tors. eta vs tors. theta energy: -47.312 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: 6, replica: 1 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -981.219996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.219996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.619996 (E_RNA) where: Base-Base interactions energy: -546.497 where: short stacking energy: -232.071 Base-Backbone interact. energy: 1.403 local terms energy: -279.526436 where: bonds (distance) C4'-P energy: -67.950 bonds (distance) P-C4' energy: -65.207 flat angles C4'-P-C4' energy: -58.043 flat angles P-C4'-P energy: -38.085 tors. eta vs tors. theta energy: -50.242 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: 8 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -835.559074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.559074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.359074 (E_RNA) where: Base-Base interactions energy: -494.969 where: short stacking energy: -187.390 Base-Backbone interact. energy: -1.846 local terms energy: -232.544116 where: bonds (distance) C4'-P energy: -45.160 bonds (distance) P-C4' energy: -62.568 flat angles C4'-P-C4' energy: -53.027 flat angles P-C4'-P energy: -39.120 tors. eta vs tors. theta energy: -32.669 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: 8, replica: 5 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -781.381628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.381628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.181628 (E_RNA) where: Base-Base interactions energy: -431.411 where: short stacking energy: -190.490 Base-Backbone interact. energy: -1.181 local terms energy: -242.589871 where: bonds (distance) C4'-P energy: -56.576 bonds (distance) P-C4' energy: -66.419 flat angles C4'-P-C4' energy: -58.298 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -38.503 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: 6 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -645.664963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.664963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.464963 (E_RNA) where: Base-Base interactions energy: -359.368 where: short stacking energy: -160.083 Base-Backbone interact. energy: 0.976 local terms energy: -217.072938 where: bonds (distance) C4'-P energy: -61.228 bonds (distance) P-C4' energy: -63.323 flat angles C4'-P-C4' energy: -55.449 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -16.396 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: 17 Temperature: 1.350000 Total energy: -513.801306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.801306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.401306 (E_RNA) where: Base-Base interactions energy: -246.295 where: short stacking energy: -123.022 Base-Backbone interact. energy: -1.038 local terms energy: -198.067868 where: bonds (distance) C4'-P energy: -65.332 bonds (distance) P-C4' energy: -58.970 flat angles C4'-P-C4' energy: -43.630 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -6.407 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: 1, replica: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -1165.111740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.111740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.711740 (E_RNA) where: Base-Base interactions energy: -704.566 where: short stacking energy: -268.048 Base-Backbone interact. energy: 0.877 local terms energy: -303.022656 where: bonds (distance) C4'-P energy: -67.655 bonds (distance) P-C4' energy: -68.743 flat angles C4'-P-C4' energy: -60.230 flat angles P-C4'-P energy: -47.352 tors. eta vs tors. theta energy: -59.042 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: 2, replica: 4 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -1154.471212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.471212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.671212 (E_RNA) where: Base-Base interactions energy: -686.139 where: short stacking energy: -296.339 Base-Backbone interact. energy: -0.948 local terms energy: -312.584365 where: bonds (distance) C4'-P energy: -51.715 bonds (distance) P-C4' energy: -66.413 flat angles C4'-P-C4' energy: -67.330 flat angles P-C4'-P energy: -52.753 tors. eta vs tors. theta energy: -74.373 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: 9 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -1029.292942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.292942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.692942 (E_RNA) where: Base-Base interactions energy: -611.855 where: short stacking energy: -261.138 Base-Backbone interact. energy: 0.594 local terms energy: -324.432067 where: bonds (distance) C4'-P energy: -67.377 bonds (distance) P-C4' energy: -69.486 flat angles C4'-P-C4' energy: -72.667 flat angles P-C4'-P energy: -47.282 tors. eta vs tors. theta energy: -67.620 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: 4, replica: 10 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -1121.635869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.635869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.235869 (E_RNA) where: Base-Base interactions energy: -687.843 where: short stacking energy: -301.426 Base-Backbone interact. energy: 1.382 local terms energy: -312.774220 where: bonds (distance) C4'-P energy: -72.703 bonds (distance) P-C4' energy: -67.374 flat angles C4'-P-C4' energy: -65.245 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -81.968 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: 1 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -981.772063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.772063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.772063 (E_RNA) where: Base-Base interactions energy: -565.742 where: short stacking energy: -262.582 Base-Backbone interact. energy: -1.136 local terms energy: -261.894747 where: bonds (distance) C4'-P energy: -58.858 bonds (distance) P-C4' energy: -60.010 flat angles C4'-P-C4' energy: -56.693 flat angles P-C4'-P energy: -36.724 tors. eta vs tors. theta energy: -49.609 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: 3 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -777.873660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.873660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.873660 (E_RNA) where: Base-Base interactions energy: -468.105 where: short stacking energy: -205.838 Base-Backbone interact. energy: 5.991 local terms energy: -261.759849 where: bonds (distance) C4'-P energy: -64.942 bonds (distance) P-C4' energy: -59.939 flat angles C4'-P-C4' energy: -63.788 flat angles P-C4'-P energy: -41.160 tors. eta vs tors. theta energy: -31.930 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: 8 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -877.201359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.201359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.001359 (E_RNA) where: Base-Base interactions energy: -525.657 where: short stacking energy: -220.985 Base-Backbone interact. energy: 4.006 local terms energy: -249.349978 where: bonds (distance) C4'-P energy: -57.420 bonds (distance) P-C4' energy: -64.906 flat angles C4'-P-C4' energy: -55.029 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -45.593 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: 8, replica: 5 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -739.611358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.611358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.611358 (E_RNA) where: Base-Base interactions energy: -376.078 where: short stacking energy: -176.463 Base-Backbone interact. energy: -0.297 local terms energy: -255.235426 where: bonds (distance) C4'-P energy: -61.524 bonds (distance) P-C4' energy: -58.637 flat angles C4'-P-C4' energy: -64.536 flat angles P-C4'-P energy: -38.193 tors. eta vs tors. theta energy: -32.345 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: 9, replica: 6 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -708.518515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.518515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.518515 (E_RNA) where: Base-Base interactions energy: -390.590 where: short stacking energy: -180.525 Base-Backbone interact. energy: -1.619 local terms energy: -244.308803 where: bonds (distance) C4'-P energy: -59.593 bonds (distance) P-C4' energy: -64.778 flat angles C4'-P-C4' energy: -57.078 flat angles P-C4'-P energy: -38.912 tors. eta vs tors. theta energy: -23.948 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: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -538.165688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.165688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.765688 (E_RNA) where: Base-Base interactions energy: -260.097 where: short stacking energy: -113.966 Base-Backbone interact. energy: 0.368 local terms energy: -192.037440 where: bonds (distance) C4'-P energy: -56.135 bonds (distance) P-C4' energy: -54.765 flat angles C4'-P-C4' energy: -47.291 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -10.636 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: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -1203.265564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.265564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.265564 (E_RNA) where: Base-Base interactions energy: -730.191 where: short stacking energy: -293.357 Base-Backbone interact. energy: 5.105 local terms energy: -325.179209 where: bonds (distance) C4'-P energy: -64.071 bonds (distance) P-C4' energy: -65.140 flat angles C4'-P-C4' energy: -75.490 flat angles P-C4'-P energy: -49.059 tors. eta vs tors. theta energy: -71.419 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: 2, replica: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -1185.456478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.456478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.656478 (E_RNA) where: Base-Base interactions energy: -694.972 where: short stacking energy: -284.858 Base-Backbone interact. energy: -2.760 local terms energy: -332.925179 where: bonds (distance) C4'-P energy: -63.191 bonds (distance) P-C4' energy: -73.098 flat angles C4'-P-C4' energy: -75.261 flat angles P-C4'-P energy: -49.740 tors. eta vs tors. theta energy: -71.635 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: 9 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -1034.980377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.980377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.980377 (E_RNA) where: Base-Base interactions energy: -627.640 where: short stacking energy: -282.437 Base-Backbone interact. energy: -1.847 local terms energy: -315.492773 where: bonds (distance) C4'-P energy: -67.510 bonds (distance) P-C4' energy: -63.293 flat angles C4'-P-C4' energy: -64.741 flat angles P-C4'-P energy: -43.932 tors. eta vs tors. theta energy: -76.018 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: 4, replica: 10 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -1123.880061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.880061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.480061 (E_RNA) where: Base-Base interactions energy: -694.804 where: short stacking energy: -293.721 Base-Backbone interact. energy: -2.455 local terms energy: -304.221275 where: bonds (distance) C4'-P energy: -54.703 bonds (distance) P-C4' energy: -52.890 flat angles C4'-P-C4' energy: -71.691 flat angles P-C4'-P energy: -38.169 tors. eta vs tors. theta energy: -86.768 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: 1 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -1012.882504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.882504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.482504 (E_RNA) where: Base-Base interactions energy: -555.846 where: short stacking energy: -233.094 Base-Backbone interact. energy: -2.336 local terms energy: -296.300646 where: bonds (distance) C4'-P energy: -62.308 bonds (distance) P-C4' energy: -74.656 flat angles C4'-P-C4' energy: -69.527 flat angles P-C4'-P energy: -31.630 tors. eta vs tors. theta energy: -58.179 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: 8 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -884.278584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.278584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.078584 (E_RNA) where: Base-Base interactions energy: -501.488 where: short stacking energy: -218.804 Base-Backbone interact. energy: -4.189 local terms energy: -272.401397 where: bonds (distance) C4'-P energy: -68.707 bonds (distance) P-C4' energy: -57.547 flat angles C4'-P-C4' energy: -66.109 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -52.790 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: 7, replica: 3 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -729.083426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.083426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.283426 (E_RNA) where: Base-Base interactions energy: -437.682 where: short stacking energy: -187.092 Base-Backbone interact. energy: 1.170 local terms energy: -236.771271 where: bonds (distance) C4'-P energy: -46.485 bonds (distance) P-C4' energy: -57.844 flat angles C4'-P-C4' energy: -59.504 flat angles P-C4'-P energy: -29.957 tors. eta vs tors. theta energy: -42.981 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -662.718086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.718086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.318086 (E_RNA) where: Base-Base interactions energy: -367.321 where: short stacking energy: -170.544 Base-Backbone interact. energy: -3.111 local terms energy: -223.886435 where: bonds (distance) C4'-P energy: -45.923 bonds (distance) P-C4' energy: -63.115 flat angles C4'-P-C4' energy: -56.086 flat angles P-C4'-P energy: -36.969 tors. eta vs tors. theta energy: -21.793 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: 9, replica: 5 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -706.663933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.663933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.663933 (E_RNA) where: Base-Base interactions energy: -361.531 where: short stacking energy: -163.769 Base-Backbone interact. energy: -1.622 local terms energy: -235.511079 where: bonds (distance) C4'-P energy: -55.070 bonds (distance) P-C4' energy: -59.635 flat angles C4'-P-C4' energy: -59.895 flat angles P-C4'-P energy: -26.700 tors. eta vs tors. theta energy: -34.210 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: 19 Temperature: 1.350000 Total energy: -605.203348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.203348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.803348 (E_RNA) where: Base-Base interactions energy: -293.232 where: short stacking energy: -148.395 Base-Backbone interact. energy: -1.768 local terms energy: -223.802878 where: bonds (distance) C4'-P energy: -51.153 bonds (distance) P-C4' energy: -53.830 flat angles C4'-P-C4' energy: -59.682 flat angles P-C4'-P energy: -37.900 tors. eta vs tors. theta energy: -21.237 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: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -1204.419535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.419535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.819535 (E_RNA) where: Base-Base interactions energy: -704.784 where: short stacking energy: -323.619 Base-Backbone interact. energy: -1.514 local terms energy: -341.521140 where: bonds (distance) C4'-P energy: -59.325 bonds (distance) P-C4' energy: -69.141 flat angles C4'-P-C4' energy: -83.465 flat angles P-C4'-P energy: -48.218 tors. eta vs tors. theta energy: -81.373 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: 2, replica: 7 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -1168.984833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.984833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.384833 (E_RNA) where: Base-Base interactions energy: -692.032 where: short stacking energy: -284.705 Base-Backbone interact. energy: -2.187 local terms energy: -318.165929 where: bonds (distance) C4'-P energy: -64.750 bonds (distance) P-C4' energy: -70.947 flat angles C4'-P-C4' energy: -66.996 flat angles P-C4'-P energy: -54.162 tors. eta vs tors. theta energy: -61.311 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: 10 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -1152.824916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.824916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.824916 (E_RNA) where: Base-Base interactions energy: -688.127 where: short stacking energy: -295.594 Base-Backbone interact. energy: -2.188 local terms energy: -336.509829 where: bonds (distance) C4'-P energy: -71.050 bonds (distance) P-C4' energy: -65.105 flat angles C4'-P-C4' energy: -70.680 flat angles P-C4'-P energy: -49.045 tors. eta vs tors. theta energy: -80.629 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: 4, replica: 9 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -999.498101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.498101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.698101 (E_RNA) where: Base-Base interactions energy: -611.118 where: short stacking energy: -267.854 Base-Backbone interact. energy: -0.840 local terms energy: -304.739802 where: bonds (distance) C4'-P energy: -61.327 bonds (distance) P-C4' energy: -62.294 flat angles C4'-P-C4' energy: -65.624 flat angles P-C4'-P energy: -44.929 tors. eta vs tors. theta energy: -70.566 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -1033.260223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.260223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.260223 (E_RNA) where: Base-Base interactions energy: -583.655 where: short stacking energy: -285.443 Base-Backbone interact. energy: -1.048 local terms energy: -295.557687 where: bonds (distance) C4'-P energy: -61.471 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -75.119 flat angles P-C4'-P energy: -47.037 tors. eta vs tors. theta energy: -70.778 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: 8 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -891.629480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.629480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.629480 (E_RNA) where: Base-Base interactions energy: -507.486 where: short stacking energy: -210.377 Base-Backbone interact. energy: 3.129 local terms energy: -279.272864 where: bonds (distance) C4'-P energy: -63.864 bonds (distance) P-C4' energy: -66.113 flat angles C4'-P-C4' energy: -67.366 flat angles P-C4'-P energy: -40.703 tors. eta vs tors. theta energy: -41.226 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: 3 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -786.007809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.007809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.007809 (E_RNA) where: Base-Base interactions energy: -488.717 where: short stacking energy: -221.972 Base-Backbone interact. energy: 1.224 local terms energy: -217.515187 where: bonds (distance) C4'-P energy: -46.555 bonds (distance) P-C4' energy: -40.931 flat angles C4'-P-C4' energy: -65.940 flat angles P-C4'-P energy: -28.449 tors. eta vs tors. theta energy: -35.641 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: 6 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -716.637519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.637519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.637519 (E_RNA) where: Base-Base interactions energy: -390.128 where: short stacking energy: -169.672 Base-Backbone interact. energy: -2.457 local terms energy: -252.053060 where: bonds (distance) C4'-P energy: -56.255 bonds (distance) P-C4' energy: -65.683 flat angles C4'-P-C4' energy: -51.751 flat angles P-C4'-P energy: -36.622 tors. eta vs tors. theta energy: -41.742 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: 9, replica: 5 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -688.607841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.607841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.407841 (E_RNA) where: Base-Base interactions energy: -358.697 where: short stacking energy: -147.159 Base-Backbone interact. energy: 0.193 local terms energy: -223.903727 where: bonds (distance) C4'-P energy: -63.363 bonds (distance) P-C4' energy: -59.267 flat angles C4'-P-C4' energy: -49.838 flat angles P-C4'-P energy: -35.554 tors. eta vs tors. theta energy: -15.881 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: 10, replica: 2 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -630.484000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.484000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.284000 (E_RNA) where: Base-Base interactions energy: -330.346 where: short stacking energy: -144.541 Base-Backbone interact. energy: -1.231 local terms energy: -201.706387 where: bonds (distance) C4'-P energy: -62.212 bonds (distance) P-C4' energy: -51.602 flat angles C4'-P-C4' energy: -52.600 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -14.378 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: 1, replica: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -1202.214114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.214114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.614114 (E_RNA) where: Base-Base interactions energy: -706.139 where: short stacking energy: -303.470 Base-Backbone interact. energy: 0.044 local terms energy: -339.518634 where: bonds (distance) C4'-P energy: -70.394 bonds (distance) P-C4' energy: -76.986 flat angles C4'-P-C4' energy: -71.313 flat angles P-C4'-P energy: -44.207 tors. eta vs tors. theta energy: -76.619 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: 2, replica: 10 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -1149.838762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.838762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.638762 (E_RNA) where: Base-Base interactions energy: -672.761 where: short stacking energy: -289.730 Base-Backbone interact. energy: -1.159 local terms energy: -351.719112 where: bonds (distance) C4'-P energy: -69.331 bonds (distance) P-C4' energy: -68.407 flat angles C4'-P-C4' energy: -73.640 flat angles P-C4'-P energy: -50.549 tors. eta vs tors. theta energy: -89.791 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: 3, replica: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -1172.253551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.253551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.253551 (E_RNA) where: Base-Base interactions energy: -719.873 where: short stacking energy: -284.226 Base-Backbone interact. energy: -0.373 local terms energy: -299.007607 where: bonds (distance) C4'-P energy: -57.246 bonds (distance) P-C4' energy: -64.348 flat angles C4'-P-C4' energy: -75.557 flat angles P-C4'-P energy: -36.307 tors. eta vs tors. theta energy: -65.549 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: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -1058.886604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.886604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.486604 (E_RNA) where: Base-Base interactions energy: -586.832 where: short stacking energy: -258.022 Base-Backbone interact. energy: -0.672 local terms energy: -312.982752 where: bonds (distance) C4'-P energy: -66.409 bonds (distance) P-C4' energy: -66.326 flat angles C4'-P-C4' energy: -68.836 flat angles P-C4'-P energy: -51.400 tors. eta vs tors. theta energy: -60.012 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: 9 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -985.109674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.109674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.309674 (E_RNA) where: Base-Base interactions energy: -596.353 where: short stacking energy: -247.405 Base-Backbone interact. energy: -1.420 local terms energy: -295.536971 where: bonds (distance) C4'-P energy: -68.544 bonds (distance) P-C4' energy: -61.401 flat angles C4'-P-C4' energy: -70.201 flat angles P-C4'-P energy: -40.709 tors. eta vs tors. theta energy: -54.682 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: 6, replica: 8 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -906.719012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.719012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.519012 (E_RNA) where: Base-Base interactions energy: -529.311 where: short stacking energy: -221.780 Base-Backbone interact. energy: -1.868 local terms energy: -269.340392 where: bonds (distance) C4'-P energy: -59.262 bonds (distance) P-C4' energy: -60.085 flat angles C4'-P-C4' energy: -62.574 flat angles P-C4'-P energy: -36.999 tors. eta vs tors. theta energy: -50.421 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: 7, replica: 3 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -691.594758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.594758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.394758 (E_RNA) where: Base-Base interactions energy: -412.746 where: short stacking energy: -177.775 Base-Backbone interact. energy: -1.307 local terms energy: -198.341783 where: bonds (distance) C4'-P energy: -44.963 bonds (distance) P-C4' energy: -60.632 flat angles C4'-P-C4' energy: -53.965 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -15.839 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: 5 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -726.378598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.378598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.778598 (E_RNA) where: Base-Base interactions energy: -376.948 where: short stacking energy: -174.886 Base-Backbone interact. energy: -0.634 local terms energy: -246.196367 where: bonds (distance) C4'-P energy: -54.239 bonds (distance) P-C4' energy: -62.179 flat angles C4'-P-C4' energy: -56.990 flat angles P-C4'-P energy: -37.968 tors. eta vs tors. theta energy: -34.819 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -638.420058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.420058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.220058 (E_RNA) where: Base-Base interactions energy: -381.136 where: short stacking energy: -152.213 Base-Backbone interact. energy: 1.963 local terms energy: -189.046977 where: bonds (distance) C4'-P energy: -59.475 bonds (distance) P-C4' energy: -42.375 flat angles C4'-P-C4' energy: -44.592 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -22.009 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: 21 Temperature: 1.350000 Total energy: -650.432464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.432464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.632464 (E_RNA) where: Base-Base interactions energy: -358.354 where: short stacking energy: -170.263 Base-Backbone interact. energy: 1.380 local terms energy: -192.658591 where: bonds (distance) C4'-P energy: -54.103 bonds (distance) P-C4' energy: -47.709 flat angles C4'-P-C4' energy: -45.407 flat angles P-C4'-P energy: -29.979 tors. eta vs tors. theta energy: -15.462 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: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -1218.320496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.320496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.720496 (E_RNA) where: Base-Base interactions energy: -710.278 where: short stacking energy: -304.618 Base-Backbone interact. energy: -3.404 local terms energy: -348.038776 where: bonds (distance) C4'-P energy: -64.990 bonds (distance) P-C4' energy: -61.674 flat angles C4'-P-C4' energy: -77.925 flat angles P-C4'-P energy: -51.787 tors. eta vs tors. theta energy: -91.662 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: 2, replica: 10 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -1177.619589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.619589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.019589 (E_RNA) where: Base-Base interactions energy: -710.410 where: short stacking energy: -307.314 Base-Backbone interact. energy: -2.362 local terms energy: -335.248070 where: bonds (distance) C4'-P energy: -55.924 bonds (distance) P-C4' energy: -74.639 flat angles C4'-P-C4' energy: -68.915 flat angles P-C4'-P energy: -46.634 tors. eta vs tors. theta energy: -89.136 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: 3, replica: 7 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -1213.435524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.435524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.835524 (E_RNA) where: Base-Base interactions energy: -740.401 where: short stacking energy: -288.565 Base-Backbone interact. energy: 0.067 local terms energy: -316.501497 where: bonds (distance) C4'-P energy: -72.195 bonds (distance) P-C4' energy: -67.844 flat angles C4'-P-C4' energy: -68.828 flat angles P-C4'-P energy: -39.668 tors. eta vs tors. theta energy: -67.966 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: 22 Temperature: 1.050000 Total energy: -1100.142086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.142086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.142086 (E_RNA) where: Base-Base interactions energy: -637.122 where: short stacking energy: -264.985 Base-Backbone interact. energy: -1.413 local terms energy: -308.606880 where: bonds (distance) C4'-P energy: -59.594 bonds (distance) P-C4' energy: -59.316 flat angles C4'-P-C4' energy: -73.437 flat angles P-C4'-P energy: -43.430 tors. eta vs tors. theta energy: -72.830 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: 9 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -938.797546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.797546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.797546 (E_RNA) where: Base-Base interactions energy: -571.197 where: short stacking energy: -240.505 Base-Backbone interact. energy: -1.836 local terms energy: -275.764509 where: bonds (distance) C4'-P energy: -52.147 bonds (distance) P-C4' energy: -70.946 flat angles C4'-P-C4' energy: -63.410 flat angles P-C4'-P energy: -35.982 tors. eta vs tors. theta energy: -53.279 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: 6, replica: 8 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -964.089106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.089106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.889106 (E_RNA) where: Base-Base interactions energy: -581.873 where: short stacking energy: -252.929 Base-Backbone interact. energy: -0.313 local terms energy: -275.703453 where: bonds (distance) C4'-P energy: -60.213 bonds (distance) P-C4' energy: -64.661 flat angles C4'-P-C4' energy: -54.876 flat angles P-C4'-P energy: -40.035 tors. eta vs tors. theta energy: -55.918 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: 7, replica: 3 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -756.387092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.387092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.187092 (E_RNA) where: Base-Base interactions energy: -429.470 where: short stacking energy: -172.506 Base-Backbone interact. energy: -1.811 local terms energy: -218.905821 where: bonds (distance) C4'-P energy: -51.927 bonds (distance) P-C4' energy: -50.130 flat angles C4'-P-C4' energy: -53.671 flat angles P-C4'-P energy: -40.891 tors. eta vs tors. theta energy: -22.287 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: 8, replica: 5 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -745.607453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.607453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.007453 (E_RNA) where: Base-Base interactions energy: -389.943 where: short stacking energy: -176.582 Base-Backbone interact. energy: -1.792 local terms energy: -251.271735 where: bonds (distance) C4'-P energy: -50.885 bonds (distance) P-C4' energy: -50.990 flat angles C4'-P-C4' energy: -59.974 flat angles P-C4'-P energy: -47.279 tors. eta vs tors. theta energy: -42.144 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -693.055687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.055687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.055687 (E_RNA) where: Base-Base interactions energy: -336.216 where: short stacking energy: -159.159 Base-Backbone interact. energy: 0.584 local terms energy: -249.424150 where: bonds (distance) C4'-P energy: -63.650 bonds (distance) P-C4' energy: -56.520 flat angles C4'-P-C4' energy: -62.029 flat angles P-C4'-P energy: -38.643 tors. eta vs tors. theta energy: -28.583 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: 6 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -644.403177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.403177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.603177 (E_RNA) where: Base-Base interactions energy: -343.459 where: short stacking energy: -139.409 Base-Backbone interact. energy: -3.978 local terms energy: -223.165883 where: bonds (distance) C4'-P energy: -57.148 bonds (distance) P-C4' energy: -74.992 flat angles C4'-P-C4' energy: -50.524 flat angles P-C4'-P energy: -29.457 tors. eta vs tors. theta energy: -11.045 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -1202.509429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.509429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.709429 (E_RNA) where: Base-Base interactions energy: -697.361 where: short stacking energy: -310.970 Base-Backbone interact. energy: -1.001 local terms energy: -349.347308 where: bonds (distance) C4'-P energy: -69.794 bonds (distance) P-C4' energy: -76.521 flat angles C4'-P-C4' energy: -70.505 flat angles P-C4'-P energy: -43.662 tors. eta vs tors. theta energy: -88.865 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: 2, replica: 10 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -1189.251655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.251655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.451655 (E_RNA) where: Base-Base interactions energy: -726.195 where: short stacking energy: -321.075 Base-Backbone interact. energy: -1.414 local terms energy: -333.842483 where: bonds (distance) C4'-P energy: -68.194 bonds (distance) P-C4' energy: -62.624 flat angles C4'-P-C4' energy: -72.017 flat angles P-C4'-P energy: -49.833 tors. eta vs tors. theta energy: -81.174 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: 3, replica: 7 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -1171.987557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.987557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.587557 (E_RNA) where: Base-Base interactions energy: -687.477 where: short stacking energy: -275.746 Base-Backbone interact. energy: -0.389 local terms energy: -325.721594 where: bonds (distance) C4'-P energy: -68.460 bonds (distance) P-C4' energy: -68.205 flat angles C4'-P-C4' energy: -74.539 flat angles P-C4'-P energy: -43.482 tors. eta vs tors. theta energy: -71.036 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: 1 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -1168.125335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.125335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.325335 (E_RNA) where: Base-Base interactions energy: -690.709 where: short stacking energy: -292.549 Base-Backbone interact. energy: 2.385 local terms energy: -325.001327 where: bonds (distance) C4'-P energy: -65.221 bonds (distance) P-C4' energy: -61.407 flat angles C4'-P-C4' energy: -77.881 flat angles P-C4'-P energy: -45.363 tors. eta vs tors. theta energy: -75.130 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: 9 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -984.354851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.354851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.554851 (E_RNA) where: Base-Base interactions energy: -607.521 where: short stacking energy: -250.370 Base-Backbone interact. energy: -1.654 local terms energy: -283.379778 where: bonds (distance) C4'-P energy: -59.033 bonds (distance) P-C4' energy: -64.226 flat angles C4'-P-C4' energy: -56.879 flat angles P-C4'-P energy: -42.873 tors. eta vs tors. theta energy: -60.368 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: 6, replica: 8 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -962.643845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.643845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.643845 (E_RNA) where: Base-Base interactions energy: -580.706 where: short stacking energy: -240.916 Base-Backbone interact. energy: 2.738 local terms energy: -276.675973 where: bonds (distance) C4'-P energy: -51.965 bonds (distance) P-C4' energy: -57.187 flat angles C4'-P-C4' energy: -66.272 flat angles P-C4'-P energy: -40.004 tors. eta vs tors. theta energy: -61.248 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: 3 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -774.276453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.276453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.876453 (E_RNA) where: Base-Base interactions energy: -428.279 where: short stacking energy: -171.191 Base-Backbone interact. energy: -0.450 local terms energy: -232.147459 where: bonds (distance) C4'-P energy: -67.853 bonds (distance) P-C4' energy: -56.188 flat angles C4'-P-C4' energy: -59.799 flat angles P-C4'-P energy: -32.786 tors. eta vs tors. theta energy: -15.521 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: 23 Temperature: 1.250000 Total energy: -756.290170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.290170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.290170 (E_RNA) where: Base-Base interactions energy: -411.576 where: short stacking energy: -161.956 Base-Backbone interact. energy: 0.150 local terms energy: -227.864949 where: bonds (distance) C4'-P energy: -54.562 bonds (distance) P-C4' energy: -59.467 flat angles C4'-P-C4' energy: -60.277 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -26.011 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: 23 Temperature: 1.300000 Total energy: -715.727260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.727260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.727260 (E_RNA) where: Base-Base interactions energy: -386.057 where: short stacking energy: -190.390 Base-Backbone interact. energy: -1.597 local terms energy: -220.072479 where: bonds (distance) C4'-P energy: -40.661 bonds (distance) P-C4' energy: -50.210 flat angles C4'-P-C4' energy: -57.660 flat angles P-C4'-P energy: -31.097 tors. eta vs tors. theta energy: -40.444 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: 6 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -620.294664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.294664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.294664 (E_RNA) where: Base-Base interactions energy: -337.982 where: short stacking energy: -134.510 Base-Backbone interact. energy: -0.270 local terms energy: -210.042791 where: bonds (distance) C4'-P energy: -54.229 bonds (distance) P-C4' energy: -50.279 flat angles C4'-P-C4' energy: -52.512 flat angles P-C4'-P energy: -43.951 tors. eta vs tors. theta energy: -9.072 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: 1, replica: 10 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -1195.546534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.546534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.546534 (E_RNA) where: Base-Base interactions energy: -723.775 where: short stacking energy: -314.312 Base-Backbone interact. energy: -2.656 local terms energy: -343.115553 where: bonds (distance) C4'-P energy: -64.915 bonds (distance) P-C4' energy: -63.851 flat angles C4'-P-C4' energy: -78.358 flat angles P-C4'-P energy: -44.937 tors. eta vs tors. theta energy: -91.055 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: 2, replica: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -1195.899573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.899573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.299573 (E_RNA) where: Base-Base interactions energy: -691.552 where: short stacking energy: -300.907 Base-Backbone interact. energy: -1.163 local terms energy: -346.584276 where: bonds (distance) C4'-P energy: -70.702 bonds (distance) P-C4' energy: -73.351 flat angles C4'-P-C4' energy: -71.292 flat angles P-C4'-P energy: -47.700 tors. eta vs tors. theta energy: -83.539 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: 1 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -1198.951813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.951813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.551813 (E_RNA) where: Base-Base interactions energy: -707.634 where: short stacking energy: -304.431 Base-Backbone interact. energy: -0.869 local terms energy: -332.049191 where: bonds (distance) C4'-P energy: -68.652 bonds (distance) P-C4' energy: -58.995 flat angles C4'-P-C4' energy: -74.736 flat angles P-C4'-P energy: -51.503 tors. eta vs tors. theta energy: -78.163 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: 24 Temperature: 1.050000 Total energy: -1181.212693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.212693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.812693 (E_RNA) where: Base-Base interactions energy: -716.979 where: short stacking energy: -294.973 Base-Backbone interact. energy: -2.673 local terms energy: -303.159838 where: bonds (distance) C4'-P energy: -64.617 bonds (distance) P-C4' energy: -65.683 flat angles C4'-P-C4' energy: -53.761 flat angles P-C4'-P energy: -45.549 tors. eta vs tors. theta energy: -73.550 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: 9 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -960.831232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.831232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.031232 (E_RNA) where: Base-Base interactions energy: -604.308 where: short stacking energy: -233.082 Base-Backbone interact. energy: 2.819 local terms energy: -267.542510 where: bonds (distance) C4'-P energy: -49.988 bonds (distance) P-C4' energy: -64.668 flat angles C4'-P-C4' energy: -64.096 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -60.522 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: 6, replica: 8 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -964.221548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.221548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.821548 (E_RNA) where: Base-Base interactions energy: -571.688 where: short stacking energy: -238.743 Base-Backbone interact. energy: -1.395 local terms energy: -286.738020 where: bonds (distance) C4'-P energy: -68.745 bonds (distance) P-C4' energy: -54.004 flat angles C4'-P-C4' energy: -67.201 flat angles P-C4'-P energy: -41.479 tors. eta vs tors. theta energy: -55.309 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: 7, replica: 3 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -765.103575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.103575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.103575 (E_RNA) where: Base-Base interactions energy: -422.912 where: short stacking energy: -174.363 Base-Backbone interact. energy: 5.064 local terms energy: -212.255680 where: bonds (distance) C4'-P energy: -53.140 bonds (distance) P-C4' energy: -61.276 flat angles C4'-P-C4' energy: -55.900 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -24.848 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -814.793731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.793731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.993731 (E_RNA) where: Base-Base interactions energy: -415.403 where: short stacking energy: -177.419 Base-Backbone interact. energy: 0.050 local terms energy: -262.640766 where: bonds (distance) C4'-P energy: -58.405 bonds (distance) P-C4' energy: -54.343 flat angles C4'-P-C4' energy: -66.362 flat angles P-C4'-P energy: -41.315 tors. eta vs tors. theta energy: -42.214 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: 2 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -713.127558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.127558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.927558 (E_RNA) where: Base-Base interactions energy: -381.581 where: short stacking energy: -178.783 Base-Backbone interact. energy: 1.213 local terms energy: -226.559752 where: bonds (distance) C4'-P energy: -49.348 bonds (distance) P-C4' energy: -47.506 flat angles C4'-P-C4' energy: -56.903 flat angles P-C4'-P energy: -33.131 tors. eta vs tors. theta energy: -39.672 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: 10, replica: 6 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -614.893654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.893654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.493654 (E_RNA) where: Base-Base interactions energy: -332.794 where: short stacking energy: -127.142 Base-Backbone interact. energy: 2.867 local terms energy: -216.566172 where: bonds (distance) C4'-P energy: -55.455 bonds (distance) P-C4' energy: -55.254 flat angles C4'-P-C4' energy: -46.933 flat angles P-C4'-P energy: -43.685 tors. eta vs tors. theta energy: -15.238 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: 1, replica: 10 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -1205.660133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.660133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.060133 (E_RNA) where: Base-Base interactions energy: -722.972 where: short stacking energy: -301.880 Base-Backbone interact. energy: -1.027 local terms energy: -352.061828 where: bonds (distance) C4'-P energy: -54.989 bonds (distance) P-C4' energy: -78.677 flat angles C4'-P-C4' energy: -75.577 flat angles P-C4'-P energy: -49.175 tors. eta vs tors. theta energy: -93.643 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: 2, replica: 1 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -1216.585212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.585212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.185212 (E_RNA) where: Base-Base interactions energy: -729.596 where: short stacking energy: -319.146 Base-Backbone interact. energy: -1.448 local terms energy: -327.141475 where: bonds (distance) C4'-P energy: -67.196 bonds (distance) P-C4' energy: -60.081 flat angles C4'-P-C4' energy: -71.574 flat angles P-C4'-P energy: -44.719 tors. eta vs tors. theta energy: -83.572 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: 3, replica: 4 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -1178.558033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.558033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.158033 (E_RNA) where: Base-Base interactions energy: -701.673 where: short stacking energy: -313.028 Base-Backbone interact. energy: -0.056 local terms energy: -318.428745 where: bonds (distance) C4'-P energy: -56.248 bonds (distance) P-C4' energy: -63.384 flat angles C4'-P-C4' energy: -73.477 flat angles P-C4'-P energy: -42.587 tors. eta vs tors. theta energy: -82.732 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: 25 Temperature: 1.050000 Total energy: -1161.711558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.711558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.311558 (E_RNA) where: Base-Base interactions energy: -695.415 where: short stacking energy: -287.999 Base-Backbone interact. energy: -0.303 local terms energy: -307.594175 where: bonds (distance) C4'-P energy: -52.510 bonds (distance) P-C4' energy: -65.751 flat angles C4'-P-C4' energy: -68.134 flat angles P-C4'-P energy: -45.428 tors. eta vs tors. theta energy: -75.771 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: 9 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -951.378639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.378639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.578639 (E_RNA) where: Base-Base interactions energy: -571.288 where: short stacking energy: -236.893 Base-Backbone interact. energy: -2.456 local terms energy: -285.834614 where: bonds (distance) C4'-P energy: -57.047 bonds (distance) P-C4' energy: -60.677 flat angles C4'-P-C4' energy: -56.111 flat angles P-C4'-P energy: -42.850 tors. eta vs tors. theta energy: -69.150 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: 6, replica: 8 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -935.576450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.576450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.176450 (E_RNA) where: Base-Base interactions energy: -568.700 where: short stacking energy: -236.727 Base-Backbone interact. energy: 1.272 local terms energy: -263.748379 where: bonds (distance) C4'-P energy: -46.139 bonds (distance) P-C4' energy: -52.603 flat angles C4'-P-C4' energy: -64.692 flat angles P-C4'-P energy: -44.241 tors. eta vs tors. theta energy: -56.074 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: 7, replica: 3 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -874.923016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.923016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.923016 (E_RNA) where: Base-Base interactions energy: -473.460 where: short stacking energy: -187.589 Base-Backbone interact. energy: -0.252 local terms energy: -257.211487 where: bonds (distance) C4'-P energy: -68.065 bonds (distance) P-C4' energy: -64.142 flat angles C4'-P-C4' energy: -67.616 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -30.686 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: 8, replica: 5 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -827.527312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.527312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.927312 (E_RNA) where: Base-Base interactions energy: -455.601 where: short stacking energy: -201.953 Base-Backbone interact. energy: 4.301 local terms energy: -228.628035 where: bonds (distance) C4'-P energy: -46.225 bonds (distance) P-C4' energy: -61.770 flat angles C4'-P-C4' energy: -37.620 flat angles P-C4'-P energy: -47.110 tors. eta vs tors. theta energy: -35.903 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: 2 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -723.179363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.179363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.779363 (E_RNA) where: Base-Base interactions energy: -382.563 where: short stacking energy: -188.647 Base-Backbone interact. energy: 1.491 local terms energy: -237.707006 where: bonds (distance) C4'-P energy: -49.791 bonds (distance) P-C4' energy: -61.637 flat angles C4'-P-C4' energy: -56.263 flat angles P-C4'-P energy: -32.242 tors. eta vs tors. theta energy: -37.774 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -661.969952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.969952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.969952 (E_RNA) where: Base-Base interactions energy: -381.190 where: short stacking energy: -148.384 Base-Backbone interact. energy: 2.744 local terms energy: -211.523921 where: bonds (distance) C4'-P energy: -46.410 bonds (distance) P-C4' energy: -57.329 flat angles C4'-P-C4' energy: -41.933 flat angles P-C4'-P energy: -41.062 tors. eta vs tors. theta energy: -24.790 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: 1, replica: 1 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -1233.983383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.983383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.583383 (E_RNA) where: Base-Base interactions energy: -739.341 where: short stacking energy: -332.479 Base-Backbone interact. energy: -0.864 local terms energy: -335.378155 where: bonds (distance) C4'-P energy: -70.318 bonds (distance) P-C4' energy: -64.136 flat angles C4'-P-C4' energy: -74.059 flat angles P-C4'-P energy: -42.970 tors. eta vs tors. theta energy: -83.896 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: 2, replica: 10 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -1196.688380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.688380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.488380 (E_RNA) where: Base-Base interactions energy: -722.780 where: short stacking energy: -295.962 Base-Backbone interact. energy: -1.270 local terms energy: -348.438176 where: bonds (distance) C4'-P energy: -65.074 bonds (distance) P-C4' energy: -68.205 flat angles C4'-P-C4' energy: -71.072 flat angles P-C4'-P energy: -52.674 tors. eta vs tors. theta energy: -91.413 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: 3, replica: 7 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -1180.278760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.278760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.678760 (E_RNA) where: Base-Base interactions energy: -715.324 where: short stacking energy: -289.363 Base-Backbone interact. energy: 3.765 local terms energy: -312.120314 where: bonds (distance) C4'-P energy: -59.984 bonds (distance) P-C4' energy: -60.742 flat angles C4'-P-C4' energy: -71.394 flat angles P-C4'-P energy: -43.506 tors. eta vs tors. theta energy: -76.495 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: 4 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -1143.476696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.476696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.876696 (E_RNA) where: Base-Base interactions energy: -682.989 where: short stacking energy: -287.634 Base-Backbone interact. energy: -3.375 local terms energy: -300.512855 where: bonds (distance) C4'-P energy: -55.686 bonds (distance) P-C4' energy: -52.726 flat angles C4'-P-C4' energy: -63.163 flat angles P-C4'-P energy: -49.529 tors. eta vs tors. theta energy: -79.408 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: 9 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -971.059694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.059694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.059694 (E_RNA) where: Base-Base interactions energy: -600.514 where: short stacking energy: -244.973 Base-Backbone interact. energy: 1.019 local terms energy: -281.564224 where: bonds (distance) C4'-P energy: -51.789 bonds (distance) P-C4' energy: -70.020 flat angles C4'-P-C4' energy: -57.949 flat angles P-C4'-P energy: -30.870 tors. eta vs tors. theta energy: -70.935 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: 6, replica: 8 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -948.569323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.569323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.569323 (E_RNA) where: Base-Base interactions energy: -553.808 where: short stacking energy: -207.672 Base-Backbone interact. energy: -2.450 local terms energy: -284.311772 where: bonds (distance) C4'-P energy: -68.015 bonds (distance) P-C4' energy: -68.081 flat angles C4'-P-C4' energy: -68.949 flat angles P-C4'-P energy: -38.061 tors. eta vs tors. theta energy: -41.207 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: 5 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -874.097971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.097971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.097971 (E_RNA) where: Base-Base interactions energy: -486.817 where: short stacking energy: -209.718 Base-Backbone interact. energy: -3.386 local terms energy: -230.895256 where: bonds (distance) C4'-P energy: -54.737 bonds (distance) P-C4' energy: -53.820 flat angles C4'-P-C4' energy: -50.453 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -44.748 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: 26 Temperature: 1.250000 Total energy: -847.236138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.236138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.836138 (E_RNA) where: Base-Base interactions energy: -466.233 where: short stacking energy: -187.754 Base-Backbone interact. energy: -0.696 local terms energy: -239.907470 where: bonds (distance) C4'-P energy: -65.804 bonds (distance) P-C4' energy: -60.366 flat angles C4'-P-C4' energy: -56.975 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -29.945 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: 2 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -728.079935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.079935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.079935 (E_RNA) where: Base-Base interactions energy: -365.581 where: short stacking energy: -163.971 Base-Backbone interact. energy: -1.745 local terms energy: -252.753563 where: bonds (distance) C4'-P energy: -62.900 bonds (distance) P-C4' energy: -57.087 flat angles C4'-P-C4' energy: -52.521 flat angles P-C4'-P energy: -48.063 tors. eta vs tors. theta energy: -32.182 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: 6 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -648.868079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.868079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.668079 (E_RNA) where: Base-Base interactions energy: -385.355 where: short stacking energy: -151.304 Base-Backbone interact. energy: -1.246 local terms energy: -183.066134 where: bonds (distance) C4'-P energy: -34.961 bonds (distance) P-C4' energy: -63.452 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -39.921 tors. eta vs tors. theta energy: -21.679 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: 1 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -1258.078032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.078032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.678032 (E_RNA) where: Base-Base interactions energy: -751.708 where: short stacking energy: -323.387 Base-Backbone interact. energy: -0.826 local terms energy: -347.143466 where: bonds (distance) C4'-P energy: -62.918 bonds (distance) P-C4' energy: -67.161 flat angles C4'-P-C4' energy: -79.100 flat angles P-C4'-P energy: -48.851 tors. eta vs tors. theta energy: -89.113 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: 2, replica: 10 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -1183.221358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.221358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.221358 (E_RNA) where: Base-Base interactions energy: -707.414 where: short stacking energy: -299.478 Base-Backbone interact. energy: -1.518 local terms energy: -348.289552 where: bonds (distance) C4'-P energy: -65.415 bonds (distance) P-C4' energy: -71.267 flat angles C4'-P-C4' energy: -75.690 flat angles P-C4'-P energy: -49.171 tors. eta vs tors. theta energy: -86.746 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: 3, replica: 7 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -1151.752149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.752149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.352149 (E_RNA) where: Base-Base interactions energy: -692.707 where: short stacking energy: -289.065 Base-Backbone interact. energy: -3.072 local terms energy: -297.572888 where: bonds (distance) C4'-P energy: -61.945 bonds (distance) P-C4' energy: -58.152 flat angles C4'-P-C4' energy: -72.490 flat angles P-C4'-P energy: -38.193 tors. eta vs tors. theta energy: -66.793 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: 4 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -1152.341908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.341908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.941908 (E_RNA) where: Base-Base interactions energy: -678.288 where: short stacking energy: -279.702 Base-Backbone interact. energy: 3.110 local terms energy: -318.763738 where: bonds (distance) C4'-P energy: -64.714 bonds (distance) P-C4' energy: -61.128 flat angles C4'-P-C4' energy: -71.443 flat angles P-C4'-P energy: -50.073 tors. eta vs tors. theta energy: -71.406 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: 9 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -997.411332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.411332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.811332 (E_RNA) where: Base-Base interactions energy: -591.205 where: short stacking energy: -256.867 Base-Backbone interact. energy: -0.564 local terms energy: -312.042845 where: bonds (distance) C4'-P energy: -65.819 bonds (distance) P-C4' energy: -67.932 flat angles C4'-P-C4' energy: -72.070 flat angles P-C4'-P energy: -38.922 tors. eta vs tors. theta energy: -67.299 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: 6, replica: 8 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -919.150174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.150174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.950174 (E_RNA) where: Base-Base interactions energy: -541.392 where: short stacking energy: -226.702 Base-Backbone interact. energy: -1.988 local terms energy: -269.569449 where: bonds (distance) C4'-P energy: -58.002 bonds (distance) P-C4' energy: -67.038 flat angles C4'-P-C4' energy: -57.441 flat angles P-C4'-P energy: -39.806 tors. eta vs tors. theta energy: -47.283 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: 7, replica: 5 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -886.785116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.785116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.385116 (E_RNA) where: Base-Base interactions energy: -474.367 where: short stacking energy: -211.146 Base-Backbone interact. energy: -0.375 local terms energy: -262.642757 where: bonds (distance) C4'-P energy: -54.682 bonds (distance) P-C4' energy: -65.020 flat angles C4'-P-C4' energy: -57.694 flat angles P-C4'-P energy: -45.168 tors. eta vs tors. theta energy: -40.079 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: 3 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -876.827711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.827711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.227711 (E_RNA) where: Base-Base interactions energy: -491.820 where: short stacking energy: -214.220 Base-Backbone interact. energy: 0.839 local terms energy: -238.246635 where: bonds (distance) C4'-P energy: -58.675 bonds (distance) P-C4' energy: -61.301 flat angles C4'-P-C4' energy: -43.325 flat angles P-C4'-P energy: -30.962 tors. eta vs tors. theta energy: -43.983 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: 2 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -757.794303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.794303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.394303 (E_RNA) where: Base-Base interactions energy: -391.368 where: short stacking energy: -159.055 Base-Backbone interact. energy: -1.675 local terms energy: -251.351559 where: bonds (distance) C4'-P energy: -58.399 bonds (distance) P-C4' energy: -56.553 flat angles C4'-P-C4' energy: -67.719 flat angles P-C4'-P energy: -35.537 tors. eta vs tors. theta energy: -33.144 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: 10, replica: 6 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -632.239798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.239798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.039798 (E_RNA) where: Base-Base interactions energy: -345.210 where: short stacking energy: -140.447 Base-Backbone interact. energy: -0.471 local terms energy: -216.358624 where: bonds (distance) C4'-P energy: -55.721 bonds (distance) P-C4' energy: -47.321 flat angles C4'-P-C4' energy: -67.455 flat angles P-C4'-P energy: -34.583 tors. eta vs tors. theta energy: -11.279 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: 1 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -1279.313692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.313692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.913692 (E_RNA) where: Base-Base interactions energy: -756.224 where: short stacking energy: -351.678 Base-Backbone interact. energy: -1.437 local terms energy: -363.253132 where: bonds (distance) C4'-P energy: -61.362 bonds (distance) P-C4' energy: -73.350 flat angles C4'-P-C4' energy: -82.136 flat angles P-C4'-P energy: -56.676 tors. eta vs tors. theta energy: -89.730 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: 2, replica: 10 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -1201.662340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.662340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.662340 (E_RNA) where: Base-Base interactions energy: -712.797 where: short stacking energy: -308.517 Base-Backbone interact. energy: 0.804 local terms energy: -363.669622 where: bonds (distance) C4'-P energy: -67.059 bonds (distance) P-C4' energy: -72.814 flat angles C4'-P-C4' energy: -81.908 flat angles P-C4'-P energy: -52.535 tors. eta vs tors. theta energy: -89.353 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: 3, replica: 4 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -1152.460763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.460763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.060763 (E_RNA) where: Base-Base interactions energy: -660.592 where: short stacking energy: -270.937 Base-Backbone interact. energy: 0.865 local terms energy: -334.332898 where: bonds (distance) C4'-P energy: -68.119 bonds (distance) P-C4' energy: -61.606 flat angles C4'-P-C4' energy: -72.343 flat angles P-C4'-P energy: -55.969 tors. eta vs tors. theta energy: -76.295 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: 28 Temperature: 1.050000 Total energy: -1137.005484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.005484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.405484 (E_RNA) where: Base-Base interactions energy: -676.441 where: short stacking energy: -291.127 Base-Backbone interact. energy: 0.386 local terms energy: -304.350180 where: bonds (distance) C4'-P energy: -49.514 bonds (distance) P-C4' energy: -62.677 flat angles C4'-P-C4' energy: -77.907 flat angles P-C4'-P energy: -31.525 tors. eta vs tors. theta energy: -82.728 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: 9 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -907.170627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.170627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.370627 (E_RNA) where: Base-Base interactions energy: -533.531 where: short stacking energy: -237.359 Base-Backbone interact. energy: -0.088 local terms energy: -281.751640 where: bonds (distance) C4'-P energy: -56.151 bonds (distance) P-C4' energy: -63.948 flat angles C4'-P-C4' energy: -67.381 flat angles P-C4'-P energy: -36.413 tors. eta vs tors. theta energy: -57.859 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: 6, replica: 8 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -938.316310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.316310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.116310 (E_RNA) where: Base-Base interactions energy: -576.204 where: short stacking energy: -240.047 Base-Backbone interact. energy: 3.074 local terms energy: -258.986467 where: bonds (distance) C4'-P energy: -60.353 bonds (distance) P-C4' energy: -54.784 flat angles C4'-P-C4' energy: -60.152 flat angles P-C4'-P energy: -30.747 tors. eta vs tors. theta energy: -52.950 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: 7, replica: 5 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -896.328582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.328582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.928582 (E_RNA) where: Base-Base interactions energy: -484.399 where: short stacking energy: -214.457 Base-Backbone interact. energy: -0.612 local terms energy: -261.917141 where: bonds (distance) C4'-P energy: -48.997 bonds (distance) P-C4' energy: -63.028 flat angles C4'-P-C4' energy: -69.512 flat angles P-C4'-P energy: -39.939 tors. eta vs tors. theta energy: -40.441 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: 3 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -918.064129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.064129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.464129 (E_RNA) where: Base-Base interactions energy: -522.335 where: short stacking energy: -200.932 Base-Backbone interact. energy: 0.386 local terms energy: -248.515550 where: bonds (distance) C4'-P energy: -55.192 bonds (distance) P-C4' energy: -69.897 flat angles C4'-P-C4' energy: -45.292 flat angles P-C4'-P energy: -40.704 tors. eta vs tors. theta energy: -37.431 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: 2 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -822.850293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.850293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.850293 (E_RNA) where: Base-Base interactions energy: -431.021 where: short stacking energy: -201.012 Base-Backbone interact. energy: -0.487 local terms energy: -265.342062 where: bonds (distance) C4'-P energy: -53.649 bonds (distance) P-C4' energy: -64.985 flat angles C4'-P-C4' energy: -62.188 flat angles P-C4'-P energy: -38.223 tors. eta vs tors. theta energy: -46.297 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: 10, replica: 6 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -636.097978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.097978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.697978 (E_RNA) where: Base-Base interactions energy: -348.804 where: short stacking energy: -136.184 Base-Backbone interact. energy: 0.485 local terms energy: -210.378559 where: bonds (distance) C4'-P energy: -57.611 bonds (distance) P-C4' energy: -61.035 flat angles C4'-P-C4' energy: -48.319 flat angles P-C4'-P energy: -33.044 tors. eta vs tors. theta energy: -10.370 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: 1, replica: 1 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -1259.978233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.978233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.178233 (E_RNA) where: Base-Base interactions energy: -754.895 where: short stacking energy: -343.658 Base-Backbone interact. energy: -1.763 local terms energy: -348.520511 where: bonds (distance) C4'-P energy: -63.728 bonds (distance) P-C4' energy: -66.489 flat angles C4'-P-C4' energy: -72.929 flat angles P-C4'-P energy: -47.195 tors. eta vs tors. theta energy: -98.180 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: 2, replica: 10 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -1184.491807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.491807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.291807 (E_RNA) where: Base-Base interactions energy: -717.727 where: short stacking energy: -309.075 Base-Backbone interact. energy: 2.656 local terms energy: -345.221185 where: bonds (distance) C4'-P energy: -61.693 bonds (distance) P-C4' energy: -75.489 flat angles C4'-P-C4' energy: -73.433 flat angles P-C4'-P energy: -44.774 tors. eta vs tors. theta energy: -89.832 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: 3, replica: 4 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -1163.587683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.587683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.187683 (E_RNA) where: Base-Base interactions energy: -672.209 where: short stacking energy: -282.085 Base-Backbone interact. energy: -0.887 local terms energy: -332.091504 where: bonds (distance) C4'-P energy: -62.042 bonds (distance) P-C4' energy: -70.398 flat angles C4'-P-C4' energy: -75.275 flat angles P-C4'-P energy: -37.280 tors. eta vs tors. theta energy: -87.096 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: 29 Temperature: 1.050000 Total energy: -1149.853578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.853578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.053578 (E_RNA) where: Base-Base interactions energy: -685.514 where: short stacking energy: -289.329 Base-Backbone interact. energy: 1.269 local terms energy: -310.809128 where: bonds (distance) C4'-P energy: -66.688 bonds (distance) P-C4' energy: -62.630 flat angles C4'-P-C4' energy: -61.600 flat angles P-C4'-P energy: -44.219 tors. eta vs tors. theta energy: -75.672 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: 9 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -953.935189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.935189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.535189 (E_RNA) where: Base-Base interactions energy: -569.186 where: short stacking energy: -237.118 Base-Backbone interact. energy: -1.569 local terms energy: -296.780036 where: bonds (distance) C4'-P energy: -65.641 bonds (distance) P-C4' energy: -61.143 flat angles C4'-P-C4' energy: -69.700 flat angles P-C4'-P energy: -34.464 tors. eta vs tors. theta energy: -65.832 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -943.150942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.150942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.350942 (E_RNA) where: Base-Base interactions energy: -503.853 where: short stacking energy: -214.222 Base-Backbone interact. energy: -1.284 local terms energy: -292.213954 where: bonds (distance) C4'-P energy: -58.394 bonds (distance) P-C4' energy: -64.026 flat angles C4'-P-C4' energy: -69.599 flat angles P-C4'-P energy: -44.374 tors. eta vs tors. theta energy: -55.820 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: 8 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -927.163617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.163617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.763617 (E_RNA) where: Base-Base interactions energy: -562.761 where: short stacking energy: -230.983 Base-Backbone interact. energy: -1.558 local terms energy: -258.445218 where: bonds (distance) C4'-P energy: -50.339 bonds (distance) P-C4' energy: -57.519 flat angles C4'-P-C4' energy: -51.637 flat angles P-C4'-P energy: -44.955 tors. eta vs tors. theta energy: -53.994 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: 8, replica: 2 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -895.105322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.105322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.905322 (E_RNA) where: Base-Base interactions energy: -512.220 where: short stacking energy: -239.859 Base-Backbone interact. energy: 2.691 local terms energy: -252.375981 where: bonds (distance) C4'-P energy: -63.365 bonds (distance) P-C4' energy: -47.030 flat angles C4'-P-C4' energy: -53.060 flat angles P-C4'-P energy: -36.982 tors. eta vs tors. theta energy: -51.939 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -863.222037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.222037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.222037 (E_RNA) where: Base-Base interactions energy: -481.039 where: short stacking energy: -200.953 Base-Backbone interact. energy: -1.858 local terms energy: -227.324921 where: bonds (distance) C4'-P energy: -43.813 bonds (distance) P-C4' energy: -46.133 flat angles C4'-P-C4' energy: -61.292 flat angles P-C4'-P energy: -45.068 tors. eta vs tors. theta energy: -31.019 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: 6 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -607.734689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.734689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.734689 (E_RNA) where: Base-Base interactions energy: -350.286 where: short stacking energy: -140.835 Base-Backbone interact. energy: 0.739 local terms energy: -186.187418 where: bonds (distance) C4'-P energy: -50.669 bonds (distance) P-C4' energy: -47.327 flat angles C4'-P-C4' energy: -40.670 flat angles P-C4'-P energy: -36.937 tors. eta vs tors. theta energy: -10.584 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: 1, replica: 1 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -1277.902999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.902999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.102999 (E_RNA) where: Base-Base interactions energy: -757.061 where: short stacking energy: -337.477 Base-Backbone interact. energy: 0.239 local terms energy: -366.280871 where: bonds (distance) C4'-P energy: -73.650 bonds (distance) P-C4' energy: -70.863 flat angles C4'-P-C4' energy: -73.955 flat angles P-C4'-P energy: -51.502 tors. eta vs tors. theta energy: -96.311 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: 2, replica: 10 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -1170.719051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.719051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.119051 (E_RNA) where: Base-Base interactions energy: -692.670 where: short stacking energy: -284.619 Base-Backbone interact. energy: -2.824 local terms energy: -354.625862 where: bonds (distance) C4'-P energy: -68.636 bonds (distance) P-C4' energy: -77.841 flat angles C4'-P-C4' energy: -71.506 flat angles P-C4'-P energy: -48.607 tors. eta vs tors. theta energy: -88.037 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: 4 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -1185.359195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.359195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.959195 (E_RNA) where: Base-Base interactions energy: -701.462 where: short stacking energy: -302.614 Base-Backbone interact. energy: 0.563 local terms energy: -326.060524 where: bonds (distance) C4'-P energy: -52.321 bonds (distance) P-C4' energy: -66.278 flat angles C4'-P-C4' energy: -68.609 flat angles P-C4'-P energy: -52.051 tors. eta vs tors. theta energy: -86.801 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: 30 Temperature: 1.050000 Total energy: -1148.560333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.560333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.760333 (E_RNA) where: Base-Base interactions energy: -698.641 where: short stacking energy: -271.852 Base-Backbone interact. energy: -0.671 local terms energy: -294.448528 where: bonds (distance) C4'-P energy: -49.984 bonds (distance) P-C4' energy: -56.930 flat angles C4'-P-C4' energy: -62.898 flat angles P-C4'-P energy: -50.165 tors. eta vs tors. theta energy: -74.472 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: 30 Temperature: 1.100000 Total energy: -944.584637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.584637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.984637 (E_RNA) where: Base-Base interactions energy: -533.646 where: short stacking energy: -243.597 Base-Backbone interact. energy: -2.347 local terms energy: -251.992192 where: bonds (distance) C4'-P energy: -59.010 bonds (distance) P-C4' energy: -49.251 flat angles C4'-P-C4' energy: -57.600 flat angles P-C4'-P energy: -35.055 tors. eta vs tors. theta energy: -51.076 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: 9 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -966.915623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.915623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.315623 (E_RNA) where: Base-Base interactions energy: -595.100 where: short stacking energy: -215.166 Base-Backbone interact. energy: 0.876 local terms energy: -279.090891 where: bonds (distance) C4'-P energy: -64.030 bonds (distance) P-C4' energy: -57.775 flat angles C4'-P-C4' energy: -63.120 flat angles P-C4'-P energy: -47.853 tors. eta vs tors. theta energy: -46.314 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: 7, replica: 2 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -919.897754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.897754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.897754 (E_RNA) where: Base-Base interactions energy: -495.114 where: short stacking energy: -217.753 Base-Backbone interact. energy: 4.495 local terms energy: -285.279165 where: bonds (distance) C4'-P energy: -61.494 bonds (distance) P-C4' energy: -57.905 flat angles C4'-P-C4' energy: -67.199 flat angles P-C4'-P energy: -39.271 tors. eta vs tors. theta energy: -59.410 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: 8, replica: 8 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -878.378671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.378671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.978671 (E_RNA) where: Base-Base interactions energy: -516.324 where: short stacking energy: -221.681 Base-Backbone interact. energy: 0.506 local terms energy: -267.160090 where: bonds (distance) C4'-P energy: -70.220 bonds (distance) P-C4' energy: -56.223 flat angles C4'-P-C4' energy: -53.593 flat angles P-C4'-P energy: -44.573 tors. eta vs tors. theta energy: -42.552 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: 3 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -868.359080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.359080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.959080 (E_RNA) where: Base-Base interactions energy: -499.327 where: short stacking energy: -194.447 Base-Backbone interact. energy: -0.612 local terms energy: -228.019998 where: bonds (distance) C4'-P energy: -34.615 bonds (distance) P-C4' energy: -64.097 flat angles C4'-P-C4' energy: -60.013 flat angles P-C4'-P energy: -34.902 tors. eta vs tors. theta energy: -34.394 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: 6 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -635.349240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.349240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.749240 (E_RNA) where: Base-Base interactions energy: -360.750 where: short stacking energy: -165.318 Base-Backbone interact. energy: 3.872 local terms energy: -202.871760 where: bonds (distance) C4'-P energy: -55.840 bonds (distance) P-C4' energy: -52.552 flat angles C4'-P-C4' energy: -42.827 flat angles P-C4'-P energy: -29.958 tors. eta vs tors. theta energy: -21.695 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: 1 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -1293.796071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.796071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.996071 (E_RNA) where: Base-Base interactions energy: -793.762 where: short stacking energy: -322.155 Base-Backbone interact. energy: -1.155 local terms energy: -344.078549 where: bonds (distance) C4'-P energy: -64.614 bonds (distance) P-C4' energy: -68.677 flat angles C4'-P-C4' energy: -73.503 flat angles P-C4'-P energy: -46.609 tors. eta vs tors. theta energy: -90.676 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: 2, replica: 10 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -1176.079897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.079897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.879897 (E_RNA) where: Base-Base interactions energy: -715.105 where: short stacking energy: -305.037 Base-Backbone interact. energy: -0.388 local terms energy: -336.387370 where: bonds (distance) C4'-P energy: -68.410 bonds (distance) P-C4' energy: -60.074 flat angles C4'-P-C4' energy: -74.671 flat angles P-C4'-P energy: -52.049 tors. eta vs tors. theta energy: -81.183 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: 3, replica: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -1163.523988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.523988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.523988 (E_RNA) where: Base-Base interactions energy: -699.993 where: short stacking energy: -285.728 Base-Backbone interact. energy: -1.810 local terms energy: -308.720956 where: bonds (distance) C4'-P energy: -58.849 bonds (distance) P-C4' energy: -65.995 flat angles C4'-P-C4' energy: -66.804 flat angles P-C4'-P energy: -41.049 tors. eta vs tors. theta energy: -76.025 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: 31 Temperature: 1.050000 Total energy: -1171.834596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.834596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.834596 (E_RNA) where: Base-Base interactions energy: -698.998 where: short stacking energy: -296.436 Base-Backbone interact. energy: -1.723 local terms energy: -318.112868 where: bonds (distance) C4'-P energy: -56.849 bonds (distance) P-C4' energy: -64.198 flat angles C4'-P-C4' energy: -75.910 flat angles P-C4'-P energy: -38.906 tors. eta vs tors. theta energy: -82.251 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: 5 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -996.931203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.931203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.531203 (E_RNA) where: Base-Base interactions energy: -568.023 where: short stacking energy: -243.279 Base-Backbone interact. energy: -0.614 local terms energy: -269.894239 where: bonds (distance) C4'-P energy: -64.402 bonds (distance) P-C4' energy: -48.100 flat angles C4'-P-C4' energy: -57.858 flat angles P-C4'-P energy: -36.295 tors. eta vs tors. theta energy: -63.239 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: 9 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -969.124116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.124116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.724116 (E_RNA) where: Base-Base interactions energy: -600.113 where: short stacking energy: -211.938 Base-Backbone interact. energy: 1.072 local terms energy: -274.682472 where: bonds (distance) C4'-P energy: -65.359 bonds (distance) P-C4' energy: -61.565 flat angles C4'-P-C4' energy: -64.527 flat angles P-C4'-P energy: -32.860 tors. eta vs tors. theta energy: -50.371 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: 7, replica: 2 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -950.693280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.693280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.293280 (E_RNA) where: Base-Base interactions energy: -543.849 where: short stacking energy: -244.714 Base-Backbone interact. energy: -0.867 local terms energy: -256.577459 where: bonds (distance) C4'-P energy: -49.964 bonds (distance) P-C4' energy: -54.116 flat angles C4'-P-C4' energy: -56.571 flat angles P-C4'-P energy: -33.035 tors. eta vs tors. theta energy: -62.891 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: 8 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -842.235965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.235965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.635965 (E_RNA) where: Base-Base interactions energy: -482.624 where: short stacking energy: -199.326 Base-Backbone interact. energy: 0.077 local terms energy: -257.088368 where: bonds (distance) C4'-P energy: -57.766 bonds (distance) P-C4' energy: -55.978 flat angles C4'-P-C4' energy: -56.063 flat angles P-C4'-P energy: -41.474 tors. eta vs tors. theta energy: -45.807 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -889.124363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.124363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.124363 (E_RNA) where: Base-Base interactions energy: -511.464 where: short stacking energy: -223.293 Base-Backbone interact. energy: 4.572 local terms energy: -238.232758 where: bonds (distance) C4'-P energy: -51.279 bonds (distance) P-C4' energy: -52.901 flat angles C4'-P-C4' energy: -43.091 flat angles P-C4'-P energy: -38.467 tors. eta vs tors. theta energy: -52.495 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: 6 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -632.588389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.588389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.188389 (E_RNA) where: Base-Base interactions energy: -366.904 where: short stacking energy: -158.626 Base-Backbone interact. energy: 0.114 local terms energy: -188.397940 where: bonds (distance) C4'-P energy: -50.205 bonds (distance) P-C4' energy: -39.547 flat angles C4'-P-C4' energy: -54.340 flat angles P-C4'-P energy: -28.850 tors. eta vs tors. theta energy: -15.455 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: 1, replica: 1 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -1301.648338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.648338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.048338 (E_RNA) where: Base-Base interactions energy: -783.042 where: short stacking energy: -336.773 Base-Backbone interact. energy: -0.527 local terms energy: -361.479320 where: bonds (distance) C4'-P energy: -61.134 bonds (distance) P-C4' energy: -69.100 flat angles C4'-P-C4' energy: -79.418 flat angles P-C4'-P energy: -51.177 tors. eta vs tors. theta energy: -100.650 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: 2, replica: 10 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -1175.534918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.534918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.134918 (E_RNA) where: Base-Base interactions energy: -714.746 where: short stacking energy: -298.448 Base-Backbone interact. energy: 0.778 local terms energy: -339.166354 where: bonds (distance) C4'-P energy: -65.353 bonds (distance) P-C4' energy: -64.099 flat angles C4'-P-C4' energy: -78.015 flat angles P-C4'-P energy: -52.309 tors. eta vs tors. theta energy: -79.390 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: 32 Temperature: 1.000000 Total energy: -1210.546930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.546930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.146930 (E_RNA) where: Base-Base interactions energy: -727.961 where: short stacking energy: -288.012 Base-Backbone interact. energy: 0.125 local terms energy: -324.310750 where: bonds (distance) C4'-P energy: -63.854 bonds (distance) P-C4' energy: -66.867 flat angles C4'-P-C4' energy: -60.653 flat angles P-C4'-P energy: -42.273 tors. eta vs tors. theta energy: -90.664 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: 4 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -1154.002337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.002337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.202337 (E_RNA) where: Base-Base interactions energy: -674.552 where: short stacking energy: -287.522 Base-Backbone interact. energy: -0.943 local terms energy: -323.707145 where: bonds (distance) C4'-P energy: -53.779 bonds (distance) P-C4' energy: -59.596 flat angles C4'-P-C4' energy: -78.346 flat angles P-C4'-P energy: -48.604 tors. eta vs tors. theta energy: -83.382 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: 9 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -974.881833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.881833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.281833 (E_RNA) where: Base-Base interactions energy: -587.062 where: short stacking energy: -259.805 Base-Backbone interact. energy: -2.737 local terms energy: -291.482663 where: bonds (distance) C4'-P energy: -59.447 bonds (distance) P-C4' energy: -66.459 flat angles C4'-P-C4' energy: -65.059 flat angles P-C4'-P energy: -37.565 tors. eta vs tors. theta energy: -62.953 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: 6, replica: 5 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -994.711559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.711559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.311559 (E_RNA) where: Base-Base interactions energy: -558.164 where: short stacking energy: -235.144 Base-Backbone interact. energy: -0.980 local terms energy: -286.167210 where: bonds (distance) C4'-P energy: -65.103 bonds (distance) P-C4' energy: -62.647 flat angles C4'-P-C4' energy: -60.602 flat angles P-C4'-P energy: -41.397 tors. eta vs tors. theta energy: -56.418 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: 2 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -983.614673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.614673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.814673 (E_RNA) where: Base-Base interactions energy: -547.176 where: short stacking energy: -253.228 Base-Backbone interact. energy: -0.009 local terms energy: -290.630232 where: bonds (distance) C4'-P energy: -61.876 bonds (distance) P-C4' energy: -62.034 flat angles C4'-P-C4' energy: -65.325 flat angles P-C4'-P energy: -42.983 tors. eta vs tors. theta energy: -58.412 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: 8 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -820.039661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.039661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.639661 (E_RNA) where: Base-Base interactions energy: -455.988 where: short stacking energy: -205.563 Base-Backbone interact. energy: 3.573 local terms energy: -263.225294 where: bonds (distance) C4'-P energy: -55.859 bonds (distance) P-C4' energy: -66.198 flat angles C4'-P-C4' energy: -69.065 flat angles P-C4'-P energy: -34.153 tors. eta vs tors. theta energy: -37.951 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -923.075612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.075612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.475612 (E_RNA) where: Base-Base interactions energy: -532.321 where: short stacking energy: -236.110 Base-Backbone interact. energy: 4.211 local terms energy: -238.365088 where: bonds (distance) C4'-P energy: -48.707 bonds (distance) P-C4' energy: -63.076 flat angles C4'-P-C4' energy: -40.927 flat angles P-C4'-P energy: -30.109 tors. eta vs tors. theta energy: -55.546 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: 6 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -595.968122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.968122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.568122 (E_RNA) where: Base-Base interactions energy: -309.581 where: short stacking energy: -122.783 Base-Backbone interact. energy: -2.566 local terms energy: -215.420912 where: bonds (distance) C4'-P energy: -56.606 bonds (distance) P-C4' energy: -63.927 flat angles C4'-P-C4' energy: -41.215 flat angles P-C4'-P energy: -36.138 tors. eta vs tors. theta energy: -17.535 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: 1, replica: 1 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -1307.841470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.841470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.241470 (E_RNA) where: Base-Base interactions energy: -781.399 where: short stacking energy: -335.321 Base-Backbone interact. energy: -1.759 local terms energy: -368.083584 where: bonds (distance) C4'-P energy: -68.440 bonds (distance) P-C4' energy: -65.050 flat angles C4'-P-C4' energy: -78.105 flat angles P-C4'-P energy: -57.978 tors. eta vs tors. theta energy: -98.511 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: 2, replica: 7 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -1254.236705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.236705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.836705 (E_RNA) where: Base-Base interactions energy: -746.728 where: short stacking energy: -315.377 Base-Backbone interact. energy: 0.525 local terms energy: -349.633979 where: bonds (distance) C4'-P energy: -63.145 bonds (distance) P-C4' energy: -74.792 flat angles C4'-P-C4' energy: -77.324 flat angles P-C4'-P energy: -43.553 tors. eta vs tors. theta energy: -90.820 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: 3, replica: 10 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -1142.262765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.262765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.262765 (E_RNA) where: Base-Base interactions energy: -682.484 where: short stacking energy: -303.665 Base-Backbone interact. energy: -2.891 local terms energy: -330.887805 where: bonds (distance) C4'-P energy: -65.610 bonds (distance) P-C4' energy: -55.943 flat angles C4'-P-C4' energy: -78.588 flat angles P-C4'-P energy: -40.489 tors. eta vs tors. theta energy: -90.259 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: 4, replica: 4 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -1134.027375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.027375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.427375 (E_RNA) where: Base-Base interactions energy: -651.229 where: short stacking energy: -276.501 Base-Backbone interact. energy: -1.271 local terms energy: -324.927127 where: bonds (distance) C4'-P energy: -61.584 bonds (distance) P-C4' energy: -71.099 flat angles C4'-P-C4' energy: -73.874 flat angles P-C4'-P energy: -39.849 tors. eta vs tors. theta energy: -78.521 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: 9 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -930.128080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.128080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.928080 (E_RNA) where: Base-Base interactions energy: -551.467 where: short stacking energy: -257.492 Base-Backbone interact. energy: -1.269 local terms energy: -289.192548 where: bonds (distance) C4'-P energy: -57.580 bonds (distance) P-C4' energy: -68.985 flat angles C4'-P-C4' energy: -67.911 flat angles P-C4'-P energy: -29.163 tors. eta vs tors. theta energy: -65.554 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -1019.254327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.254327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.854327 (E_RNA) where: Base-Base interactions energy: -599.530 where: short stacking energy: -240.827 Base-Backbone interact. energy: -1.449 local terms energy: -259.875368 where: bonds (distance) C4'-P energy: -51.110 bonds (distance) P-C4' energy: -59.151 flat angles C4'-P-C4' energy: -58.534 flat angles P-C4'-P energy: -35.472 tors. eta vs tors. theta energy: -55.609 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: 2 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -975.670412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.670412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.670412 (E_RNA) where: Base-Base interactions energy: -525.644 where: short stacking energy: -236.742 Base-Backbone interact. energy: 0.729 local terms energy: -297.755402 where: bonds (distance) C4'-P energy: -68.241 bonds (distance) P-C4' energy: -61.237 flat angles C4'-P-C4' energy: -61.349 flat angles P-C4'-P energy: -45.309 tors. eta vs tors. theta energy: -61.619 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: 33 Temperature: 1.250000 Total energy: -920.002782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.002782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.002782 (E_RNA) where: Base-Base interactions energy: -513.162 where: short stacking energy: -214.276 Base-Backbone interact. energy: 4.810 local terms energy: -258.650938 where: bonds (distance) C4'-P energy: -52.236 bonds (distance) P-C4' energy: -48.180 flat angles C4'-P-C4' energy: -67.356 flat angles P-C4'-P energy: -36.499 tors. eta vs tors. theta energy: -54.379 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: 8 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -746.719501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.719501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.319501 (E_RNA) where: Base-Base interactions energy: -407.437 where: short stacking energy: -178.613 Base-Backbone interact. energy: -1.750 local terms energy: -224.132964 where: bonds (distance) C4'-P energy: -52.475 bonds (distance) P-C4' energy: -52.530 flat angles C4'-P-C4' energy: -59.451 flat angles P-C4'-P energy: -33.048 tors. eta vs tors. theta energy: -26.629 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: 10, replica: 6 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -653.051893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.051893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.451893 (E_RNA) where: Base-Base interactions energy: -354.919 where: short stacking energy: -150.816 Base-Backbone interact. energy: -4.212 local terms energy: -218.321035 where: bonds (distance) C4'-P energy: -47.052 bonds (distance) P-C4' energy: -54.977 flat angles C4'-P-C4' energy: -58.304 flat angles P-C4'-P energy: -38.349 tors. eta vs tors. theta energy: -19.639 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: 1 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -1286.817746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.817746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.217746 (E_RNA) where: Base-Base interactions energy: -766.236 where: short stacking energy: -307.001 Base-Backbone interact. energy: -1.636 local terms energy: -362.345593 where: bonds (distance) C4'-P energy: -72.935 bonds (distance) P-C4' energy: -71.714 flat angles C4'-P-C4' energy: -72.356 flat angles P-C4'-P energy: -53.798 tors. eta vs tors. theta energy: -91.543 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: 2, replica: 7 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -1276.462735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.462735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.062735 (E_RNA) where: Base-Base interactions energy: -793.476 where: short stacking energy: -331.953 Base-Backbone interact. energy: 0.256 local terms energy: -324.843175 where: bonds (distance) C4'-P energy: -63.172 bonds (distance) P-C4' energy: -63.076 flat angles C4'-P-C4' energy: -61.031 flat angles P-C4'-P energy: -48.825 tors. eta vs tors. theta energy: -88.739 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: 3, replica: 4 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -1189.446606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.446606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.046606 (E_RNA) where: Base-Base interactions energy: -717.196 where: short stacking energy: -302.896 Base-Backbone interact. energy: -2.707 local terms energy: -311.144092 where: bonds (distance) C4'-P energy: -57.550 bonds (distance) P-C4' energy: -56.063 flat angles C4'-P-C4' energy: -70.194 flat angles P-C4'-P energy: -46.450 tors. eta vs tors. theta energy: -80.889 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: 10 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -1114.595321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.595321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.195321 (E_RNA) where: Base-Base interactions energy: -687.755 where: short stacking energy: -273.859 Base-Backbone interact. energy: -0.298 local terms energy: -304.141774 where: bonds (distance) C4'-P energy: -58.171 bonds (distance) P-C4' energy: -62.592 flat angles C4'-P-C4' energy: -65.340 flat angles P-C4'-P energy: -32.497 tors. eta vs tors. theta energy: -85.541 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: 5 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -1080.749677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.749677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.149677 (E_RNA) where: Base-Base interactions energy: -625.322 where: short stacking energy: -276.257 Base-Backbone interact. energy: 0.889 local terms energy: -299.716802 where: bonds (distance) C4'-P energy: -59.967 bonds (distance) P-C4' energy: -68.984 flat angles C4'-P-C4' energy: -65.661 flat angles P-C4'-P energy: -39.789 tors. eta vs tors. theta energy: -65.316 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: 9 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -935.738582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.738582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.138582 (E_RNA) where: Base-Base interactions energy: -569.647 where: short stacking energy: -239.350 Base-Backbone interact. energy: -1.178 local terms energy: -280.313461 where: bonds (distance) C4'-P energy: -59.124 bonds (distance) P-C4' energy: -60.008 flat angles C4'-P-C4' energy: -70.411 flat angles P-C4'-P energy: -41.070 tors. eta vs tors. theta energy: -49.702 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: 7, replica: 2 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -971.957995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.957995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.357995 (E_RNA) where: Base-Base interactions energy: -536.920 where: short stacking energy: -249.060 Base-Backbone interact. energy: -0.023 local terms energy: -278.414999 where: bonds (distance) C4'-P energy: -65.189 bonds (distance) P-C4' energy: -48.831 flat angles C4'-P-C4' energy: -62.957 flat angles P-C4'-P energy: -47.355 tors. eta vs tors. theta energy: -54.083 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: 34 Temperature: 1.250000 Total energy: -926.609877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.609877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.809877 (E_RNA) where: Base-Base interactions energy: -516.591 where: short stacking energy: -223.545 Base-Backbone interact. energy: -1.396 local terms energy: -253.822933 where: bonds (distance) C4'-P energy: -49.283 bonds (distance) P-C4' energy: -57.944 flat angles C4'-P-C4' energy: -65.741 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -57.425 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: 8 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -755.952324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.952324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.952324 (E_RNA) where: Base-Base interactions energy: -389.274 where: short stacking energy: -159.361 Base-Backbone interact. energy: 2.418 local terms energy: -234.096826 where: bonds (distance) C4'-P energy: -54.408 bonds (distance) P-C4' energy: -68.737 flat angles C4'-P-C4' energy: -48.615 flat angles P-C4'-P energy: -39.979 tors. eta vs tors. theta energy: -22.358 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: 6 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -665.669670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.669670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.269670 (E_RNA) where: Base-Base interactions energy: -352.152 where: short stacking energy: -150.191 Base-Backbone interact. energy: -2.083 local terms energy: -234.034672 where: bonds (distance) C4'-P energy: -56.201 bonds (distance) P-C4' energy: -51.384 flat angles C4'-P-C4' energy: -61.195 flat angles P-C4'-P energy: -42.370 tors. eta vs tors. theta energy: -22.885 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: 1, replica: 1 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -1281.320985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.320985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.520985 (E_RNA) where: Base-Base interactions energy: -769.809 where: short stacking energy: -331.552 Base-Backbone interact. energy: -0.686 local terms energy: -356.025811 where: bonds (distance) C4'-P energy: -69.129 bonds (distance) P-C4' energy: -63.034 flat angles C4'-P-C4' energy: -75.634 flat angles P-C4'-P energy: -49.794 tors. eta vs tors. theta energy: -98.435 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: 2, replica: 7 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -1275.463156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.463156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.863156 (E_RNA) where: Base-Base interactions energy: -785.302 where: short stacking energy: -326.270 Base-Backbone interact. energy: -0.339 local terms energy: -333.221900 where: bonds (distance) C4'-P energy: -62.572 bonds (distance) P-C4' energy: -68.854 flat angles C4'-P-C4' energy: -67.241 flat angles P-C4'-P energy: -49.720 tors. eta vs tors. theta energy: -84.835 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: 4 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -1265.517856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.517856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.117856 (E_RNA) where: Base-Base interactions energy: -755.326 where: short stacking energy: -310.192 Base-Backbone interact. energy: 0.528 local terms energy: -352.320358 where: bonds (distance) C4'-P energy: -69.481 bonds (distance) P-C4' energy: -65.854 flat angles C4'-P-C4' energy: -71.682 flat angles P-C4'-P energy: -51.623 tors. eta vs tors. theta energy: -93.680 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: 10 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -1115.359439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.359439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.959439 (E_RNA) where: Base-Base interactions energy: -679.597 where: short stacking energy: -280.817 Base-Backbone interact. energy: -0.424 local terms energy: -312.938637 where: bonds (distance) C4'-P energy: -64.138 bonds (distance) P-C4' energy: -56.575 flat angles C4'-P-C4' energy: -60.022 flat angles P-C4'-P energy: -52.734 tors. eta vs tors. theta energy: -79.471 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: 5 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -1063.087353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.087353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.687353 (E_RNA) where: Base-Base interactions energy: -590.290 where: short stacking energy: -252.575 Base-Backbone interact. energy: -0.499 local terms energy: -313.898254 where: bonds (distance) C4'-P energy: -66.264 bonds (distance) P-C4' energy: -65.612 flat angles C4'-P-C4' energy: -69.020 flat angles P-C4'-P energy: -42.393 tors. eta vs tors. theta energy: -70.608 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: 2 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -989.770306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.770306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.370306 (E_RNA) where: Base-Base interactions energy: -545.337 where: short stacking energy: -240.422 Base-Backbone interact. energy: -0.874 local terms energy: -285.159795 where: bonds (distance) C4'-P energy: -50.370 bonds (distance) P-C4' energy: -59.721 flat angles C4'-P-C4' energy: -75.531 flat angles P-C4'-P energy: -40.462 tors. eta vs tors. theta energy: -59.076 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -815.642028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.642028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.442028 (E_RNA) where: Base-Base interactions energy: -463.294 where: short stacking energy: -198.379 Base-Backbone interact. energy: 0.921 local terms energy: -265.068490 where: bonds (distance) C4'-P energy: -60.619 bonds (distance) P-C4' energy: -65.125 flat angles C4'-P-C4' energy: -52.571 flat angles P-C4'-P energy: -40.708 tors. eta vs tors. theta energy: -46.046 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: 8, replica: 3 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -912.258906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.258906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.458906 (E_RNA) where: Base-Base interactions energy: -519.710 where: short stacking energy: -221.874 Base-Backbone interact. energy: -0.920 local terms energy: -236.828619 where: bonds (distance) C4'-P energy: -42.153 bonds (distance) P-C4' energy: -49.118 flat angles C4'-P-C4' energy: -60.450 flat angles P-C4'-P energy: -32.639 tors. eta vs tors. theta energy: -52.469 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: 8 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -804.475386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.475386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.675386 (E_RNA) where: Base-Base interactions energy: -453.220 where: short stacking energy: -174.869 Base-Backbone interact. energy: -0.762 local terms energy: -213.693236 where: bonds (distance) C4'-P energy: -44.834 bonds (distance) P-C4' energy: -56.609 flat angles C4'-P-C4' energy: -52.840 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -38.137 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: 10, replica: 6 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -610.499898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.499898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.499898 (E_RNA) where: Base-Base interactions energy: -335.025 where: short stacking energy: -149.428 Base-Backbone interact. energy: 1.918 local terms energy: -205.392875 where: bonds (distance) C4'-P energy: -49.706 bonds (distance) P-C4' energy: -58.813 flat angles C4'-P-C4' energy: -56.777 flat angles P-C4'-P energy: -28.363 tors. eta vs tors. theta energy: -11.734 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: 1, replica: 1 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -1311.940608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.940608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.340608 (E_RNA) where: Base-Base interactions energy: -790.550 where: short stacking energy: -331.807 Base-Backbone interact. energy: -1.367 local terms energy: -363.424055 where: bonds (distance) C4'-P energy: -72.771 bonds (distance) P-C4' energy: -67.276 flat angles C4'-P-C4' energy: -72.485 flat angles P-C4'-P energy: -55.450 tors. eta vs tors. theta energy: -95.443 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: 2, replica: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -1256.339720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.339720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.739720 (E_RNA) where: Base-Base interactions energy: -772.675 where: short stacking energy: -331.478 Base-Backbone interact. energy: 0.485 local terms energy: -327.549431 where: bonds (distance) C4'-P energy: -53.991 bonds (distance) P-C4' energy: -63.962 flat angles C4'-P-C4' energy: -73.403 flat angles P-C4'-P energy: -45.237 tors. eta vs tors. theta energy: -90.956 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: 4 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -1236.099265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.099265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.499265 (E_RNA) where: Base-Base interactions energy: -738.897 where: short stacking energy: -319.862 Base-Backbone interact. energy: -1.317 local terms energy: -339.285799 where: bonds (distance) C4'-P energy: -53.400 bonds (distance) P-C4' energy: -66.814 flat angles C4'-P-C4' energy: -74.127 flat angles P-C4'-P energy: -51.901 tors. eta vs tors. theta energy: -93.044 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: 36 Temperature: 1.050000 Total energy: -1096.774989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.774989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.974989 (E_RNA) where: Base-Base interactions energy: -663.170 where: short stacking energy: -282.453 Base-Backbone interact. energy: -0.787 local terms energy: -305.018253 where: bonds (distance) C4'-P energy: -57.031 bonds (distance) P-C4' energy: -61.822 flat angles C4'-P-C4' energy: -73.556 flat angles P-C4'-P energy: -44.543 tors. eta vs tors. theta energy: -68.066 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: 5, replica: 5 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -1064.669516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.669516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.069516 (E_RNA) where: Base-Base interactions energy: -630.436 where: short stacking energy: -274.943 Base-Backbone interact. energy: -0.335 local terms energy: -277.298220 where: bonds (distance) C4'-P energy: -48.359 bonds (distance) P-C4' energy: -62.155 flat angles C4'-P-C4' energy: -59.764 flat angles P-C4'-P energy: -31.457 tors. eta vs tors. theta energy: -75.564 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: 2 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -1020.906519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.906519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.506519 (E_RNA) where: Base-Base interactions energy: -573.133 where: short stacking energy: -264.938 Base-Backbone interact. energy: 0.571 local terms energy: -289.944546 where: bonds (distance) C4'-P energy: -64.663 bonds (distance) P-C4' energy: -46.658 flat angles C4'-P-C4' energy: -69.371 flat angles P-C4'-P energy: -42.875 tors. eta vs tors. theta energy: -66.378 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: 36 Temperature: 1.200000 Total energy: -959.062597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.062597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.262597 (E_RNA) where: Base-Base interactions energy: -541.160 where: short stacking energy: -237.141 Base-Backbone interact. energy: -1.242 local terms energy: -261.861111 where: bonds (distance) C4'-P energy: -61.074 bonds (distance) P-C4' energy: -55.377 flat angles C4'-P-C4' energy: -63.284 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -59.325 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: 9 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -754.180366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.180366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.180366 (E_RNA) where: Base-Base interactions energy: -411.775 where: short stacking energy: -199.368 Base-Backbone interact. energy: -1.595 local terms energy: -250.810493 where: bonds (distance) C4'-P energy: -64.456 bonds (distance) P-C4' energy: -55.928 flat angles C4'-P-C4' energy: -63.614 flat angles P-C4'-P energy: -33.146 tors. eta vs tors. theta energy: -33.667 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: 9, replica: 8 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -868.767084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.767084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.967084 (E_RNA) where: Base-Base interactions energy: -477.011 where: short stacking energy: -209.307 Base-Backbone interact. energy: -1.001 local terms energy: -244.954892 where: bonds (distance) C4'-P energy: -54.873 bonds (distance) P-C4' energy: -55.294 flat angles C4'-P-C4' energy: -58.056 flat angles P-C4'-P energy: -31.854 tors. eta vs tors. theta energy: -44.879 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: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -593.851926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.851926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.251926 (E_RNA) where: Base-Base interactions energy: -328.367 where: short stacking energy: -137.624 Base-Backbone interact. energy: 2.047 local terms energy: -200.931549 where: bonds (distance) C4'-P energy: -50.487 bonds (distance) P-C4' energy: -59.964 flat angles C4'-P-C4' energy: -39.619 flat angles P-C4'-P energy: -36.091 tors. eta vs tors. theta energy: -14.770 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: 37 Temperature: 0.900000 Total energy: -1308.617491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.617491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.217491 (E_RNA) where: Base-Base interactions energy: -792.671 where: short stacking energy: -332.070 Base-Backbone interact. energy: -1.249 local terms energy: -356.297715 where: bonds (distance) C4'-P energy: -66.906 bonds (distance) P-C4' energy: -69.088 flat angles C4'-P-C4' energy: -70.560 flat angles P-C4'-P energy: -56.528 tors. eta vs tors. theta energy: -93.216 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: 2, replica: 7 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -1272.556618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.556618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.156618 (E_RNA) where: Base-Base interactions energy: -755.062 where: short stacking energy: -318.386 Base-Backbone interact. energy: -0.953 local terms energy: -358.141913 where: bonds (distance) C4'-P energy: -63.348 bonds (distance) P-C4' energy: -67.562 flat angles C4'-P-C4' energy: -80.725 flat angles P-C4'-P energy: -52.974 tors. eta vs tors. theta energy: -93.533 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: 3, replica: 4 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -1197.437306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.437306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.637306 (E_RNA) where: Base-Base interactions energy: -704.717 where: short stacking energy: -305.266 Base-Backbone interact. energy: -0.273 local terms energy: -337.647563 where: bonds (distance) C4'-P energy: -65.386 bonds (distance) P-C4' energy: -66.800 flat angles C4'-P-C4' energy: -63.551 flat angles P-C4'-P energy: -45.322 tors. eta vs tors. theta energy: -96.587 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: 10 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -1131.943756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.943756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.343756 (E_RNA) where: Base-Base interactions energy: -670.552 where: short stacking energy: -290.771 Base-Backbone interact. energy: -1.178 local terms energy: -339.613836 where: bonds (distance) C4'-P energy: -71.792 bonds (distance) P-C4' energy: -71.898 flat angles C4'-P-C4' energy: -68.838 flat angles P-C4'-P energy: -45.524 tors. eta vs tors. theta energy: -81.562 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: 5 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -1094.574585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.574585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.974585 (E_RNA) where: Base-Base interactions energy: -629.240 where: short stacking energy: -266.560 Base-Backbone interact. energy: -0.466 local terms energy: -308.268987 where: bonds (distance) C4'-P energy: -56.264 bonds (distance) P-C4' energy: -71.124 flat angles C4'-P-C4' energy: -66.581 flat angles P-C4'-P energy: -46.283 tors. eta vs tors. theta energy: -68.016 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: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -999.040330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.040330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.440330 (E_RNA) where: Base-Base interactions energy: -535.419 where: short stacking energy: -238.473 Base-Backbone interact. energy: -2.756 local terms energy: -304.265198 where: bonds (distance) C4'-P energy: -62.372 bonds (distance) P-C4' energy: -68.543 flat angles C4'-P-C4' energy: -68.617 flat angles P-C4'-P energy: -49.144 tors. eta vs tors. theta energy: -55.589 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: 37 Temperature: 1.200000 Total energy: -973.099467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.099467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.299467 (E_RNA) where: Base-Base interactions energy: -540.802 where: short stacking energy: -228.569 Base-Backbone interact. energy: -1.800 local terms energy: -275.697564 where: bonds (distance) C4'-P energy: -48.673 bonds (distance) P-C4' energy: -62.139 flat angles C4'-P-C4' energy: -63.834 flat angles P-C4'-P energy: -40.570 tors. eta vs tors. theta energy: -60.482 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: 8 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -868.062107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.062107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.262107 (E_RNA) where: Base-Base interactions energy: -469.620 where: short stacking energy: -202.176 Base-Backbone interact. energy: -1.457 local terms energy: -251.184912 where: bonds (distance) C4'-P energy: -58.407 bonds (distance) P-C4' energy: -59.130 flat angles C4'-P-C4' energy: -47.849 flat angles P-C4'-P energy: -41.418 tors. eta vs tors. theta energy: -44.381 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: 9, replica: 9 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -697.686120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.686120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.886120 (E_RNA) where: Base-Base interactions energy: -402.708 where: short stacking energy: -166.348 Base-Backbone interact. energy: -1.927 local terms energy: -210.250454 where: bonds (distance) C4'-P energy: -47.882 bonds (distance) P-C4' energy: -53.722 flat angles C4'-P-C4' energy: -51.972 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -38.831 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: 10, replica: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -577.681395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.681395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.481395 (E_RNA) where: Base-Base interactions energy: -320.587 where: short stacking energy: -122.259 Base-Backbone interact. energy: 0.639 local terms energy: -187.533957 where: bonds (distance) C4'-P energy: -50.274 bonds (distance) P-C4' energy: -52.205 flat angles C4'-P-C4' energy: -53.063 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -8.375 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: 1 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -1305.042958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.042958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.442958 (E_RNA) where: Base-Base interactions energy: -788.320 where: short stacking energy: -326.110 Base-Backbone interact. energy: -1.241 local terms energy: -358.881293 where: bonds (distance) C4'-P energy: -76.529 bonds (distance) P-C4' energy: -64.097 flat angles C4'-P-C4' energy: -76.451 flat angles P-C4'-P energy: -50.600 tors. eta vs tors. theta energy: -91.205 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: 2, replica: 7 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -1264.637828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.637828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.237828 (E_RNA) where: Base-Base interactions energy: -770.206 where: short stacking energy: -321.561 Base-Backbone interact. energy: -2.197 local terms energy: -333.834768 where: bonds (distance) C4'-P energy: -54.461 bonds (distance) P-C4' energy: -67.915 flat angles C4'-P-C4' energy: -73.814 flat angles P-C4'-P energy: -46.003 tors. eta vs tors. theta energy: -91.642 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: 3, replica: 4 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -1225.762126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.762126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.162126 (E_RNA) where: Base-Base interactions energy: -737.571 where: short stacking energy: -305.598 Base-Backbone interact. energy: -1.169 local terms energy: -330.421376 where: bonds (distance) C4'-P energy: -57.766 bonds (distance) P-C4' energy: -68.374 flat angles C4'-P-C4' energy: -80.830 flat angles P-C4'-P energy: -38.663 tors. eta vs tors. theta energy: -84.787 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: 38 Temperature: 1.050000 Total energy: -1129.322344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.322344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.922344 (E_RNA) where: Base-Base interactions energy: -690.381 where: short stacking energy: -291.867 Base-Backbone interact. energy: 0.332 local terms energy: -316.873346 where: bonds (distance) C4'-P energy: -59.805 bonds (distance) P-C4' energy: -57.227 flat angles C4'-P-C4' energy: -65.683 flat angles P-C4'-P energy: -52.939 tors. eta vs tors. theta energy: -81.219 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: 5 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -1094.431661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.431661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.031661 (E_RNA) where: Base-Base interactions energy: -648.275 where: short stacking energy: -282.189 Base-Backbone interact. energy: -1.612 local terms energy: -286.145511 where: bonds (distance) C4'-P energy: -59.181 bonds (distance) P-C4' energy: -45.498 flat angles C4'-P-C4' energy: -73.115 flat angles P-C4'-P energy: -39.817 tors. eta vs tors. theta energy: -68.535 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: 2 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -1044.894404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.894404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.894404 (E_RNA) where: Base-Base interactions energy: -587.852 where: short stacking energy: -268.673 Base-Backbone interact. energy: -1.199 local terms energy: -302.842675 where: bonds (distance) C4'-P energy: -63.437 bonds (distance) P-C4' energy: -60.246 flat angles C4'-P-C4' energy: -69.769 flat angles P-C4'-P energy: -43.630 tors. eta vs tors. theta energy: -65.760 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: 38 Temperature: 1.200000 Total energy: -961.758276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.758276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.158276 (E_RNA) where: Base-Base interactions energy: -541.128 where: short stacking energy: -241.777 Base-Backbone interact. energy: -1.244 local terms energy: -262.786347 where: bonds (distance) C4'-P energy: -54.176 bonds (distance) P-C4' energy: -65.168 flat angles C4'-P-C4' energy: -58.701 flat angles P-C4'-P energy: -32.282 tors. eta vs tors. theta energy: -52.460 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: 8 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -890.522379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.522379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.922379 (E_RNA) where: Base-Base interactions energy: -483.327 where: short stacking energy: -196.627 Base-Backbone interact. energy: 0.898 local terms energy: -251.493030 where: bonds (distance) C4'-P energy: -47.189 bonds (distance) P-C4' energy: -62.464 flat angles C4'-P-C4' energy: -51.617 flat angles P-C4'-P energy: -42.008 tors. eta vs tors. theta energy: -48.214 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: 38 Temperature: 1.300000 Total energy: -674.303078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.303078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.303078 (E_RNA) where: Base-Base interactions energy: -358.463 where: short stacking energy: -177.484 Base-Backbone interact. energy: 2.710 local terms energy: -237.549753 where: bonds (distance) C4'-P energy: -57.583 bonds (distance) P-C4' energy: -62.288 flat angles C4'-P-C4' energy: -68.427 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -27.212 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: 10, replica: 6 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -584.705812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.705812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.705812 (E_RNA) where: Base-Base interactions energy: -301.122 where: short stacking energy: -134.453 Base-Backbone interact. energy: 1.455 local terms energy: -213.038360 where: bonds (distance) C4'-P energy: -54.134 bonds (distance) P-C4' energy: -53.022 flat angles C4'-P-C4' energy: -55.576 flat angles P-C4'-P energy: -34.914 tors. eta vs tors. theta energy: -15.392 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: 1, replica: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -1323.168321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.168321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.768321 (E_RNA) where: Base-Base interactions energy: -812.778 where: short stacking energy: -345.066 Base-Backbone interact. energy: 0.545 local terms energy: -352.534853 where: bonds (distance) C4'-P energy: -57.810 bonds (distance) P-C4' energy: -67.456 flat angles C4'-P-C4' energy: -74.232 flat angles P-C4'-P energy: -53.916 tors. eta vs tors. theta energy: -99.120 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: 2, replica: 7 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -1280.619807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.619807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.219807 (E_RNA) where: Base-Base interactions energy: -786.248 where: short stacking energy: -315.547 Base-Backbone interact. energy: -2.286 local terms energy: -333.686111 where: bonds (distance) C4'-P energy: -69.960 bonds (distance) P-C4' energy: -56.283 flat angles C4'-P-C4' energy: -70.424 flat angles P-C4'-P energy: -50.593 tors. eta vs tors. theta energy: -86.427 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: 3, replica: 4 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -1271.654103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.654103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.254103 (E_RNA) where: Base-Base interactions energy: -758.249 where: short stacking energy: -330.732 Base-Backbone interact. energy: -0.762 local terms energy: -354.242822 where: bonds (distance) C4'-P energy: -63.259 bonds (distance) P-C4' energy: -67.485 flat angles C4'-P-C4' energy: -74.507 flat angles P-C4'-P energy: -52.224 tors. eta vs tors. theta energy: -96.768 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: 10 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -1124.214627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.214627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.414627 (E_RNA) where: Base-Base interactions energy: -679.025 where: short stacking energy: -288.239 Base-Backbone interact. energy: -0.755 local terms energy: -316.634713 where: bonds (distance) C4'-P energy: -71.038 bonds (distance) P-C4' energy: -64.435 flat angles C4'-P-C4' energy: -67.211 flat angles P-C4'-P energy: -34.996 tors. eta vs tors. theta energy: -78.955 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: 5, replica: 5 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -1107.299616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.299616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.899616 (E_RNA) where: Base-Base interactions energy: -618.013 where: short stacking energy: -271.883 Base-Backbone interact. energy: -0.923 local terms energy: -329.963556 where: bonds (distance) C4'-P energy: -71.429 bonds (distance) P-C4' energy: -68.521 flat angles C4'-P-C4' energy: -69.955 flat angles P-C4'-P energy: -42.980 tors. eta vs tors. theta energy: -77.078 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: 2 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -1035.622564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.622564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.422564 (E_RNA) where: Base-Base interactions energy: -603.802 where: short stacking energy: -263.568 Base-Backbone interact. energy: 1.069 local terms energy: -281.689425 where: bonds (distance) C4'-P energy: -51.755 bonds (distance) P-C4' energy: -60.676 flat angles C4'-P-C4' energy: -55.673 flat angles P-C4'-P energy: -46.580 tors. eta vs tors. theta energy: -67.006 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: 39 Temperature: 1.200000 Total energy: -985.367924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.367924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.167924 (E_RNA) where: Base-Base interactions energy: -577.730 where: short stacking energy: -236.005 Base-Backbone interact. energy: -2.131 local terms energy: -254.306901 where: bonds (distance) C4'-P energy: -49.700 bonds (distance) P-C4' energy: -51.793 flat angles C4'-P-C4' energy: -62.407 flat angles P-C4'-P energy: -40.399 tors. eta vs tors. theta energy: -50.009 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: 8 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -894.839411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.839411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.839411 (E_RNA) where: Base-Base interactions energy: -478.293 where: short stacking energy: -211.662 Base-Backbone interact. energy: 0.278 local terms energy: -263.823906 where: bonds (distance) C4'-P energy: -55.286 bonds (distance) P-C4' energy: -56.848 flat angles C4'-P-C4' energy: -71.584 flat angles P-C4'-P energy: -34.506 tors. eta vs tors. theta energy: -45.601 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: 9 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -676.997395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.997395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.997395 (E_RNA) where: Base-Base interactions energy: -350.514 where: short stacking energy: -154.987 Base-Backbone interact. energy: 1.261 local terms energy: -237.744706 where: bonds (distance) C4'-P energy: -69.231 bonds (distance) P-C4' energy: -63.925 flat angles C4'-P-C4' energy: -62.640 flat angles P-C4'-P energy: -32.624 tors. eta vs tors. theta energy: -9.325 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: 10, replica: 6 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -570.215694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.215694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.215694 (E_RNA) where: Base-Base interactions energy: -307.255 where: short stacking energy: -115.070 Base-Backbone interact. energy: 2.276 local terms energy: -193.237046 where: bonds (distance) C4'-P energy: -54.139 bonds (distance) P-C4' energy: -66.206 flat angles C4'-P-C4' energy: -39.238 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -8.428 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: 1, replica: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -1306.924897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.924897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.524897 (E_RNA) where: Base-Base interactions energy: -776.934 where: short stacking energy: -323.221 Base-Backbone interact. energy: -0.778 local terms energy: -370.812319 where: bonds (distance) C4'-P energy: -70.622 bonds (distance) P-C4' energy: -70.905 flat angles C4'-P-C4' energy: -78.521 flat angles P-C4'-P energy: -53.452 tors. eta vs tors. theta energy: -97.312 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: 2, replica: 7 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -1287.186279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.186279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.186279 (E_RNA) where: Base-Base interactions energy: -789.530 where: short stacking energy: -323.054 Base-Backbone interact. energy: -1.329 local terms energy: -343.327506 where: bonds (distance) C4'-P energy: -62.691 bonds (distance) P-C4' energy: -62.101 flat angles C4'-P-C4' energy: -77.567 flat angles P-C4'-P energy: -46.591 tors. eta vs tors. theta energy: -94.377 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: 4 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -1259.940433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.940433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.540433 (E_RNA) where: Base-Base interactions energy: -754.689 where: short stacking energy: -318.993 Base-Backbone interact. energy: -2.323 local terms energy: -344.528568 where: bonds (distance) C4'-P energy: -68.044 bonds (distance) P-C4' energy: -64.799 flat angles C4'-P-C4' energy: -67.474 flat angles P-C4'-P energy: -49.876 tors. eta vs tors. theta energy: -94.335 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: 10 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -1143.925433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.925433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.525433 (E_RNA) where: Base-Base interactions energy: -672.810 where: short stacking energy: -289.955 Base-Backbone interact. energy: -2.475 local terms energy: -337.241013 where: bonds (distance) C4'-P energy: -69.672 bonds (distance) P-C4' energy: -68.546 flat angles C4'-P-C4' energy: -69.063 flat angles P-C4'-P energy: -42.579 tors. eta vs tors. theta energy: -87.381 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: 5, replica: 5 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -1116.804040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.804040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.204040 (E_RNA) where: Base-Base interactions energy: -637.807 where: short stacking energy: -279.597 Base-Backbone interact. energy: -1.514 local terms energy: -320.883168 where: bonds (distance) C4'-P energy: -65.392 bonds (distance) P-C4' energy: -66.116 flat angles C4'-P-C4' energy: -69.889 flat angles P-C4'-P energy: -48.271 tors. eta vs tors. theta energy: -71.215 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: 6, replica: 2 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -1050.630116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.630116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.630116 (E_RNA) where: Base-Base interactions energy: -596.301 where: short stacking energy: -251.361 Base-Backbone interact. energy: 0.360 local terms energy: -301.688507 where: bonds (distance) C4'-P energy: -49.164 bonds (distance) P-C4' energy: -61.088 flat angles C4'-P-C4' energy: -68.933 flat angles P-C4'-P energy: -51.547 tors. eta vs tors. theta energy: -70.957 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: 40 Temperature: 1.200000 Total energy: -1020.124319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.124319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.524319 (E_RNA) where: Base-Base interactions energy: -570.024 where: short stacking energy: -225.372 Base-Backbone interact. energy: -0.773 local terms energy: -292.727679 where: bonds (distance) C4'-P energy: -61.130 bonds (distance) P-C4' energy: -66.736 flat angles C4'-P-C4' energy: -65.989 flat angles P-C4'-P energy: -42.129 tors. eta vs tors. theta energy: -56.743 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: 8 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -898.712872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.712872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.912872 (E_RNA) where: Base-Base interactions energy: -495.177 where: short stacking energy: -213.667 Base-Backbone interact. energy: 2.077 local terms energy: -250.813250 where: bonds (distance) C4'-P energy: -58.693 bonds (distance) P-C4' energy: -64.259 flat angles C4'-P-C4' energy: -55.441 flat angles P-C4'-P energy: -35.767 tors. eta vs tors. theta energy: -36.652 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: 9 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -677.966355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.966355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.966355 (E_RNA) where: Base-Base interactions energy: -360.312 where: short stacking energy: -167.562 Base-Backbone interact. energy: 1.825 local terms energy: -229.479584 where: bonds (distance) C4'-P energy: -57.153 bonds (distance) P-C4' energy: -53.296 flat angles C4'-P-C4' energy: -49.400 flat angles P-C4'-P energy: -34.399 tors. eta vs tors. theta energy: -35.231 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: 10, replica: 6 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -621.900548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.900548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.700548 (E_RNA) where: Base-Base interactions energy: -317.720 where: short stacking energy: -133.398 Base-Backbone interact. energy: 0.333 local terms energy: -207.313259 where: bonds (distance) C4'-P energy: -44.024 bonds (distance) P-C4' energy: -69.902 flat angles C4'-P-C4' energy: -57.331 flat angles P-C4'-P energy: -30.228 tors. eta vs tors. theta energy: -5.828 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: 1, replica: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -1307.898573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.898573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.298573 (E_RNA) where: Base-Base interactions energy: -789.120 where: short stacking energy: -324.506 Base-Backbone interact. energy: -1.095 local terms energy: -361.083203 where: bonds (distance) C4'-P energy: -72.656 bonds (distance) P-C4' energy: -70.901 flat angles C4'-P-C4' energy: -71.779 flat angles P-C4'-P energy: -53.845 tors. eta vs tors. theta energy: -91.903 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: 2, replica: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -1276.273273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.273273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.873273 (E_RNA) where: Base-Base interactions energy: -780.696 where: short stacking energy: -317.011 Base-Backbone interact. energy: -0.018 local terms energy: -337.159376 where: bonds (distance) C4'-P energy: -60.139 bonds (distance) P-C4' energy: -61.610 flat angles C4'-P-C4' energy: -79.279 flat angles P-C4'-P energy: -45.060 tors. eta vs tors. theta energy: -91.071 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: 3, replica: 4 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -1266.006734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.006734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.806734 (E_RNA) where: Base-Base interactions energy: -773.523 where: short stacking energy: -339.536 Base-Backbone interact. energy: -1.046 local terms energy: -340.238231 where: bonds (distance) C4'-P energy: -55.234 bonds (distance) P-C4' energy: -63.590 flat angles C4'-P-C4' energy: -73.926 flat angles P-C4'-P energy: -47.590 tors. eta vs tors. theta energy: -99.899 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: 5 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -1220.629843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.629843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.829843 (E_RNA) where: Base-Base interactions energy: -736.984 where: short stacking energy: -311.580 Base-Backbone interact. energy: -0.375 local terms energy: -328.470820 where: bonds (distance) C4'-P energy: -60.179 bonds (distance) P-C4' energy: -63.827 flat angles C4'-P-C4' energy: -72.006 flat angles P-C4'-P energy: -52.606 tors. eta vs tors. theta energy: -79.852 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: 10 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -1074.649000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.649000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.849000 (E_RNA) where: Base-Base interactions energy: -648.333 where: short stacking energy: -248.385 Base-Backbone interact. energy: -0.967 local terms energy: -297.548631 where: bonds (distance) C4'-P energy: -64.438 bonds (distance) P-C4' energy: -63.045 flat angles C4'-P-C4' energy: -65.358 flat angles P-C4'-P energy: -37.837 tors. eta vs tors. theta energy: -66.870 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -1052.248309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.248309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.648309 (E_RNA) where: Base-Base interactions energy: -615.319 where: short stacking energy: -245.655 Base-Backbone interact. energy: -0.913 local terms energy: -279.415999 where: bonds (distance) C4'-P energy: -61.527 bonds (distance) P-C4' energy: -58.386 flat angles C4'-P-C4' energy: -65.052 flat angles P-C4'-P energy: -35.320 tors. eta vs tors. theta energy: -59.131 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: 2 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -1000.963985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.963985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.363985 (E_RNA) where: Base-Base interactions energy: -561.129 where: short stacking energy: -252.070 Base-Backbone interact. energy: 2.704 local terms energy: -285.938784 where: bonds (distance) C4'-P energy: -65.168 bonds (distance) P-C4' energy: -59.577 flat angles C4'-P-C4' energy: -61.656 flat angles P-C4'-P energy: -38.626 tors. eta vs tors. theta energy: -60.913 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: 8 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -938.672867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.672867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.672867 (E_RNA) where: Base-Base interactions energy: -543.304 where: short stacking energy: -245.913 Base-Backbone interact. energy: 1.898 local terms energy: -244.267061 where: bonds (distance) C4'-P energy: -53.580 bonds (distance) P-C4' energy: -60.979 flat angles C4'-P-C4' energy: -46.721 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -54.619 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: 9 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -682.112732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.112732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.512732 (E_RNA) where: Base-Base interactions energy: -345.765 where: short stacking energy: -149.155 Base-Backbone interact. energy: 0.770 local terms energy: -243.517180 where: bonds (distance) C4'-P energy: -60.761 bonds (distance) P-C4' energy: -59.144 flat angles C4'-P-C4' energy: -56.943 flat angles P-C4'-P energy: -38.936 tors. eta vs tors. theta energy: -27.734 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: 10, replica: 6 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -614.190737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.190737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.590737 (E_RNA) where: Base-Base interactions energy: -319.017 where: short stacking energy: -128.057 Base-Backbone interact. energy: 0.381 local terms energy: -201.954552 where: bonds (distance) C4'-P energy: -58.034 bonds (distance) P-C4' energy: -55.073 flat angles C4'-P-C4' energy: -55.767 flat angles P-C4'-P energy: -35.365 tors. eta vs tors. theta energy: 2.284 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: 1, replica: 1 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -1311.315988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.315988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.915988 (E_RNA) where: Base-Base interactions energy: -808.027 where: short stacking energy: -353.179 Base-Backbone interact. energy: -2.196 local terms energy: -342.692631 where: bonds (distance) C4'-P energy: -56.420 bonds (distance) P-C4' energy: -74.990 flat angles C4'-P-C4' energy: -72.582 flat angles P-C4'-P energy: -43.664 tors. eta vs tors. theta energy: -95.036 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: 2, replica: 7 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -1262.474618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.474618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.074618 (E_RNA) where: Base-Base interactions energy: -767.823 where: short stacking energy: -312.647 Base-Backbone interact. energy: 1.380 local terms energy: -337.632124 where: bonds (distance) C4'-P energy: -67.916 bonds (distance) P-C4' energy: -64.763 flat angles C4'-P-C4' energy: -69.663 flat angles P-C4'-P energy: -48.247 tors. eta vs tors. theta energy: -87.043 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: 3, replica: 4 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -1283.158223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.158223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.558223 (E_RNA) where: Base-Base interactions energy: -777.517 where: short stacking energy: -322.767 Base-Backbone interact. energy: -1.655 local terms energy: -347.386229 where: bonds (distance) C4'-P energy: -64.596 bonds (distance) P-C4' energy: -65.642 flat angles C4'-P-C4' energy: -72.434 flat angles P-C4'-P energy: -41.452 tors. eta vs tors. theta energy: -103.263 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: 5 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -1182.000099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.000099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.600099 (E_RNA) where: Base-Base interactions energy: -692.323 where: short stacking energy: -280.605 Base-Backbone interact. energy: -1.744 local terms energy: -329.533571 where: bonds (distance) C4'-P energy: -63.188 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -68.719 flat angles P-C4'-P energy: -52.401 tors. eta vs tors. theta energy: -81.705 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: 3 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -1099.678034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.678034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.878034 (E_RNA) where: Base-Base interactions energy: -629.914 where: short stacking energy: -283.297 Base-Backbone interact. energy: -1.218 local terms energy: -313.746925 where: bonds (distance) C4'-P energy: -57.072 bonds (distance) P-C4' energy: -60.783 flat angles C4'-P-C4' energy: -68.577 flat angles P-C4'-P energy: -38.599 tors. eta vs tors. theta energy: -88.717 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: 42 Temperature: 1.150000 Total energy: -1089.699838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.699838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.299838 (E_RNA) where: Base-Base interactions energy: -650.897 where: short stacking energy: -263.459 Base-Backbone interact. energy: -1.263 local terms energy: -306.139940 where: bonds (distance) C4'-P energy: -62.358 bonds (distance) P-C4' energy: -67.069 flat angles C4'-P-C4' energy: -63.792 flat angles P-C4'-P energy: -40.676 tors. eta vs tors. theta energy: -72.245 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -982.390288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.390288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.190288 (E_RNA) where: Base-Base interactions energy: -545.138 where: short stacking energy: -235.892 Base-Backbone interact. energy: 0.417 local terms energy: -286.468625 where: bonds (distance) C4'-P energy: -61.932 bonds (distance) P-C4' energy: -61.150 flat angles C4'-P-C4' energy: -61.024 flat angles P-C4'-P energy: -40.674 tors. eta vs tors. theta energy: -61.689 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: 2 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -977.530877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.530877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.930877 (E_RNA) where: Base-Base interactions energy: -550.359 where: short stacking energy: -231.307 Base-Backbone interact. energy: 1.250 local terms energy: -271.821796 where: bonds (distance) C4'-P energy: -60.659 bonds (distance) P-C4' energy: -53.989 flat angles C4'-P-C4' energy: -58.564 flat angles P-C4'-P energy: -39.428 tors. eta vs tors. theta energy: -59.182 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: 6 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -645.831798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.831798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.431798 (E_RNA) where: Base-Base interactions energy: -333.728 where: short stacking energy: -139.523 Base-Backbone interact. energy: -0.551 local terms energy: -207.152390 where: bonds (distance) C4'-P energy: -56.935 bonds (distance) P-C4' energy: -60.713 flat angles C4'-P-C4' energy: -45.068 flat angles P-C4'-P energy: -28.232 tors. eta vs tors. theta energy: -16.205 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -641.146864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.146864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.946864 (E_RNA) where: Base-Base interactions energy: -320.176 where: short stacking energy: -144.394 Base-Backbone interact. energy: -0.432 local terms energy: -232.338762 where: bonds (distance) C4'-P energy: -54.242 bonds (distance) P-C4' energy: -56.072 flat angles C4'-P-C4' energy: -47.098 flat angles P-C4'-P energy: -42.010 tors. eta vs tors. theta energy: -32.917 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: 1 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -1316.456244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.456244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.656244 (E_RNA) where: Base-Base interactions energy: -794.317 where: short stacking energy: -335.298 Base-Backbone interact. energy: -0.717 local terms energy: -366.622335 where: bonds (distance) C4'-P energy: -72.783 bonds (distance) P-C4' energy: -68.005 flat angles C4'-P-C4' energy: -76.623 flat angles P-C4'-P energy: -59.032 tors. eta vs tors. theta energy: -90.178 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: 2, replica: 4 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -1294.970915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.970915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.570915 (E_RNA) where: Base-Base interactions energy: -761.712 where: short stacking energy: -345.047 Base-Backbone interact. energy: 0.900 local terms energy: -375.758984 where: bonds (distance) C4'-P energy: -67.441 bonds (distance) P-C4' energy: -70.127 flat angles C4'-P-C4' energy: -76.442 flat angles P-C4'-P energy: -56.669 tors. eta vs tors. theta energy: -105.080 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: 3, replica: 7 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -1263.017913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.017913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.217913 (E_RNA) where: Base-Base interactions energy: -767.692 where: short stacking energy: -320.360 Base-Backbone interact. energy: 0.116 local terms energy: -340.641458 where: bonds (distance) C4'-P energy: -64.398 bonds (distance) P-C4' energy: -68.159 flat angles C4'-P-C4' energy: -70.062 flat angles P-C4'-P energy: -46.586 tors. eta vs tors. theta energy: -91.437 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: 5 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -1181.638738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.638738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.638738 (E_RNA) where: Base-Base interactions energy: -710.633 where: short stacking energy: -291.486 Base-Backbone interact. energy: -0.895 local terms energy: -317.110518 where: bonds (distance) C4'-P energy: -66.359 bonds (distance) P-C4' energy: -61.791 flat angles C4'-P-C4' energy: -72.673 flat angles P-C4'-P energy: -39.264 tors. eta vs tors. theta energy: -77.023 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: 3 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -1126.469518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.469518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.869518 (E_RNA) where: Base-Base interactions energy: -657.131 where: short stacking energy: -278.064 Base-Backbone interact. energy: -0.748 local terms energy: -311.991039 where: bonds (distance) C4'-P energy: -58.879 bonds (distance) P-C4' energy: -62.875 flat angles C4'-P-C4' energy: -66.790 flat angles P-C4'-P energy: -46.707 tors. eta vs tors. theta energy: -76.740 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: 43 Temperature: 1.150000 Total energy: -1056.151710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.151710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.951710 (E_RNA) where: Base-Base interactions energy: -618.521 where: short stacking energy: -254.851 Base-Backbone interact. energy: -2.061 local terms energy: -302.369215 where: bonds (distance) C4'-P energy: -59.736 bonds (distance) P-C4' energy: -50.112 flat angles C4'-P-C4' energy: -69.292 flat angles P-C4'-P energy: -54.236 tors. eta vs tors. theta energy: -68.992 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: 7, replica: 8 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -997.985710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.985710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.185710 (E_RNA) where: Base-Base interactions energy: -551.700 where: short stacking energy: -230.456 Base-Backbone interact. energy: -2.357 local terms energy: -289.129581 where: bonds (distance) C4'-P energy: -57.614 bonds (distance) P-C4' energy: -65.512 flat angles C4'-P-C4' energy: -62.353 flat angles P-C4'-P energy: -34.917 tors. eta vs tors. theta energy: -68.733 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: 2 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -955.328766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.328766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.528766 (E_RNA) where: Base-Base interactions energy: -528.193 where: short stacking energy: -231.673 Base-Backbone interact. energy: -1.337 local terms energy: -270.998241 where: bonds (distance) C4'-P energy: -53.912 bonds (distance) P-C4' energy: -59.186 flat angles C4'-P-C4' energy: -60.159 flat angles P-C4'-P energy: -40.182 tors. eta vs tors. theta energy: -57.558 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: 6 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -655.991639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.991639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.991639 (E_RNA) where: Base-Base interactions energy: -339.196 where: short stacking energy: -149.100 Base-Backbone interact. energy: 3.249 local terms energy: -221.044322 where: bonds (distance) C4'-P energy: -43.223 bonds (distance) P-C4' energy: -61.881 flat angles C4'-P-C4' energy: -61.275 flat angles P-C4'-P energy: -34.377 tors. eta vs tors. theta energy: -20.289 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: 10, replica: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -681.552202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.552202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.752202 (E_RNA) where: Base-Base interactions energy: -356.527 where: short stacking energy: -161.501 Base-Backbone interact. energy: -2.099 local terms energy: -231.126412 where: bonds (distance) C4'-P energy: -55.310 bonds (distance) P-C4' energy: -66.490 flat angles C4'-P-C4' energy: -46.239 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -36.527 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: 4 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1329.440861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.440861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.840861 (E_RNA) where: Base-Base interactions energy: -797.145 where: short stacking energy: -345.185 Base-Backbone interact. energy: -1.731 local terms energy: -373.964778 where: bonds (distance) C4'-P energy: -72.594 bonds (distance) P-C4' energy: -65.490 flat angles C4'-P-C4' energy: -77.921 flat angles P-C4'-P energy: -57.702 tors. eta vs tors. theta energy: -100.258 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: 2, replica: 1 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -1282.296146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.296146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.896146 (E_RNA) where: Base-Base interactions energy: -778.924 where: short stacking energy: -325.822 Base-Backbone interact. energy: -0.571 local terms energy: -344.401191 where: bonds (distance) C4'-P energy: -60.746 bonds (distance) P-C4' energy: -69.922 flat angles C4'-P-C4' energy: -72.286 flat angles P-C4'-P energy: -56.005 tors. eta vs tors. theta energy: -85.441 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: 3, replica: 7 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -1271.664616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.664616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.264616 (E_RNA) where: Base-Base interactions energy: -787.022 where: short stacking energy: -330.966 Base-Backbone interact. energy: -2.237 local terms energy: -324.006517 where: bonds (distance) C4'-P energy: -52.282 bonds (distance) P-C4' energy: -57.887 flat angles C4'-P-C4' energy: -75.367 flat angles P-C4'-P energy: -51.203 tors. eta vs tors. theta energy: -87.268 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: 5 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -1192.436870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.436870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.836870 (E_RNA) where: Base-Base interactions energy: -705.058 where: short stacking energy: -294.135 Base-Backbone interact. energy: -1.708 local terms energy: -329.071130 where: bonds (distance) C4'-P energy: -57.644 bonds (distance) P-C4' energy: -57.940 flat angles C4'-P-C4' energy: -69.930 flat angles P-C4'-P energy: -51.158 tors. eta vs tors. theta energy: -92.399 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: 10 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -1090.718404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.718404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.718404 (E_RNA) where: Base-Base interactions energy: -649.522 where: short stacking energy: -270.870 Base-Backbone interact. energy: -0.707 local terms energy: -305.489060 where: bonds (distance) C4'-P energy: -47.208 bonds (distance) P-C4' energy: -64.547 flat angles C4'-P-C4' energy: -75.244 flat angles P-C4'-P energy: -44.232 tors. eta vs tors. theta energy: -74.257 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: 6, replica: 3 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -1096.675313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.675313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.075313 (E_RNA) where: Base-Base interactions energy: -655.967 where: short stacking energy: -278.082 Base-Backbone interact. energy: -0.318 local terms energy: -283.790000 where: bonds (distance) C4'-P energy: -44.256 bonds (distance) P-C4' energy: -63.644 flat angles C4'-P-C4' energy: -59.990 flat angles P-C4'-P energy: -42.012 tors. eta vs tors. theta energy: -73.888 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: 8 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -968.087408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.087408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.487408 (E_RNA) where: Base-Base interactions energy: -525.917 where: short stacking energy: -215.042 Base-Backbone interact. energy: -1.081 local terms energy: -284.489455 where: bonds (distance) C4'-P energy: -63.838 bonds (distance) P-C4' energy: -59.764 flat angles C4'-P-C4' energy: -70.402 flat angles P-C4'-P energy: -32.907 tors. eta vs tors. theta energy: -57.578 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: 2 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -928.197699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.197699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.797699 (E_RNA) where: Base-Base interactions energy: -532.153 where: short stacking energy: -226.684 Base-Backbone interact. energy: -0.366 local terms energy: -237.278671 where: bonds (distance) C4'-P energy: -44.480 bonds (distance) P-C4' energy: -38.228 flat angles C4'-P-C4' energy: -65.420 flat angles P-C4'-P energy: -30.950 tors. eta vs tors. theta energy: -58.200 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: 9, replica: 6 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -704.265036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.265036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.665036 (E_RNA) where: Base-Base interactions energy: -351.904 where: short stacking energy: -164.635 Base-Backbone interact. energy: 0.079 local terms energy: -240.840085 where: bonds (distance) C4'-P energy: -51.246 bonds (distance) P-C4' energy: -62.989 flat angles C4'-P-C4' energy: -54.408 flat angles P-C4'-P energy: -33.691 tors. eta vs tors. theta energy: -38.505 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: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -652.329773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.329773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.129773 (E_RNA) where: Base-Base interactions energy: -381.831 where: short stacking energy: -147.540 Base-Backbone interact. energy: -0.867 local terms energy: -181.431967 where: bonds (distance) C4'-P energy: -44.047 bonds (distance) P-C4' energy: -60.224 flat angles C4'-P-C4' energy: -38.550 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -22.135 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: 4 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -1340.813942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.813942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.413942 (E_RNA) where: Base-Base interactions energy: -822.310 where: short stacking energy: -356.159 Base-Backbone interact. energy: 0.809 local terms energy: -360.912171 where: bonds (distance) C4'-P energy: -63.869 bonds (distance) P-C4' energy: -68.550 flat angles C4'-P-C4' energy: -74.781 flat angles P-C4'-P energy: -52.674 tors. eta vs tors. theta energy: -101.038 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: 2, replica: 7 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -1326.065906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.065906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.065906 (E_RNA) where: Base-Base interactions energy: -839.473 where: short stacking energy: -365.843 Base-Backbone interact. energy: -1.921 local terms energy: -331.671617 where: bonds (distance) C4'-P energy: -59.075 bonds (distance) P-C4' energy: -57.115 flat angles C4'-P-C4' energy: -71.468 flat angles P-C4'-P energy: -45.223 tors. eta vs tors. theta energy: -98.791 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: 1 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -1271.113417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.113417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.513417 (E_RNA) where: Base-Base interactions energy: -776.243 where: short stacking energy: -309.613 Base-Backbone interact. energy: -2.116 local terms energy: -336.154631 where: bonds (distance) C4'-P energy: -65.449 bonds (distance) P-C4' energy: -53.043 flat angles C4'-P-C4' energy: -73.595 flat angles P-C4'-P energy: -54.500 tors. eta vs tors. theta energy: -89.567 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: 5 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -1192.315633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.315633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.915633 (E_RNA) where: Base-Base interactions energy: -692.795 where: short stacking energy: -305.995 Base-Backbone interact. energy: -1.230 local terms energy: -339.890894 where: bonds (distance) C4'-P energy: -64.178 bonds (distance) P-C4' energy: -63.863 flat angles C4'-P-C4' energy: -74.525 flat angles P-C4'-P energy: -52.306 tors. eta vs tors. theta energy: -85.019 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: 10 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -1126.414247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.414247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.214247 (E_RNA) where: Base-Base interactions energy: -672.057 where: short stacking energy: -269.836 Base-Backbone interact. energy: -0.807 local terms energy: -320.349946 where: bonds (distance) C4'-P energy: -67.128 bonds (distance) P-C4' energy: -70.896 flat angles C4'-P-C4' energy: -59.180 flat angles P-C4'-P energy: -40.957 tors. eta vs tors. theta energy: -82.189 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: 6, replica: 3 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -1083.705023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.705023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.105023 (E_RNA) where: Base-Base interactions energy: -626.135 where: short stacking energy: -257.773 Base-Backbone interact. energy: 0.171 local terms energy: -301.141854 where: bonds (distance) C4'-P energy: -58.679 bonds (distance) P-C4' energy: -49.846 flat angles C4'-P-C4' energy: -74.919 flat angles P-C4'-P energy: -45.954 tors. eta vs tors. theta energy: -71.744 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: 8 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -984.550192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.550192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.350192 (E_RNA) where: Base-Base interactions energy: -554.701 where: short stacking energy: -229.154 Base-Backbone interact. energy: -2.507 local terms energy: -276.141881 where: bonds (distance) C4'-P energy: -63.482 bonds (distance) P-C4' energy: -68.198 flat angles C4'-P-C4' energy: -56.795 flat angles P-C4'-P energy: -37.680 tors. eta vs tors. theta energy: -49.988 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: 2 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -943.167377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.167377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.367377 (E_RNA) where: Base-Base interactions energy: -543.251 where: short stacking energy: -213.284 Base-Backbone interact. energy: -0.623 local terms energy: -244.493904 where: bonds (distance) C4'-P energy: -51.679 bonds (distance) P-C4' energy: -56.564 flat angles C4'-P-C4' energy: -60.324 flat angles P-C4'-P energy: -28.263 tors. eta vs tors. theta energy: -47.665 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: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -739.136668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.136668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.936668 (E_RNA) where: Base-Base interactions energy: -389.588 where: short stacking energy: -176.739 Base-Backbone interact. energy: -0.107 local terms energy: -234.241677 where: bonds (distance) C4'-P energy: -56.757 bonds (distance) P-C4' energy: -55.201 flat angles C4'-P-C4' energy: -52.522 flat angles P-C4'-P energy: -30.962 tors. eta vs tors. theta energy: -38.799 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: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -650.687949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.687949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.087949 (E_RNA) where: Base-Base interactions energy: -345.663 where: short stacking energy: -142.561 Base-Backbone interact. energy: -2.787 local terms energy: -217.637527 where: bonds (distance) C4'-P energy: -55.482 bonds (distance) P-C4' energy: -45.517 flat angles C4'-P-C4' energy: -50.867 flat angles P-C4'-P energy: -35.684 tors. eta vs tors. theta energy: -30.088 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: 4 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -1343.297279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.297279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.897279 (E_RNA) where: Base-Base interactions energy: -813.367 where: short stacking energy: -360.831 Base-Backbone interact. energy: -3.200 local terms energy: -368.329897 where: bonds (distance) C4'-P energy: -70.971 bonds (distance) P-C4' energy: -58.745 flat angles C4'-P-C4' energy: -80.893 flat angles P-C4'-P energy: -50.483 tors. eta vs tors. theta energy: -107.238 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: 2, replica: 7 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -1333.394939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.394939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.994939 (E_RNA) where: Base-Base interactions energy: -829.949 where: short stacking energy: -347.236 Base-Backbone interact. energy: -2.606 local terms energy: -342.439583 where: bonds (distance) C4'-P energy: -60.864 bonds (distance) P-C4' energy: -64.047 flat angles C4'-P-C4' energy: -81.080 flat angles P-C4'-P energy: -44.400 tors. eta vs tors. theta energy: -92.048 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: 3, replica: 1 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -1253.183855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.183855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.383855 (E_RNA) where: Base-Base interactions energy: -770.942 where: short stacking energy: -328.935 Base-Backbone interact. energy: 0.312 local terms energy: -327.753351 where: bonds (distance) C4'-P energy: -63.123 bonds (distance) P-C4' energy: -63.273 flat angles C4'-P-C4' energy: -69.245 flat angles P-C4'-P energy: -44.920 tors. eta vs tors. theta energy: -87.192 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: 5 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -1186.174596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.174596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.374596 (E_RNA) where: Base-Base interactions energy: -695.985 where: short stacking energy: -287.094 Base-Backbone interact. energy: -1.369 local terms energy: -334.021526 where: bonds (distance) C4'-P energy: -62.947 bonds (distance) P-C4' energy: -54.643 flat angles C4'-P-C4' energy: -70.823 flat angles P-C4'-P energy: -60.223 tors. eta vs tors. theta energy: -85.386 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: 3 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -1136.296024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.296024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.096024 (E_RNA) where: Base-Base interactions energy: -687.490 where: short stacking energy: -292.276 Base-Backbone interact. energy: -0.857 local terms energy: -296.749300 where: bonds (distance) C4'-P energy: -51.141 bonds (distance) P-C4' energy: -62.234 flat angles C4'-P-C4' energy: -72.557 flat angles P-C4'-P energy: -37.566 tors. eta vs tors. theta energy: -73.252 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: 46 Temperature: 1.150000 Total energy: -1115.573366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.573366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.773366 (E_RNA) where: Base-Base interactions energy: -663.351 where: short stacking energy: -289.280 Base-Backbone interact. energy: -1.887 local terms energy: -313.535344 where: bonds (distance) C4'-P energy: -60.465 bonds (distance) P-C4' energy: -52.437 flat angles C4'-P-C4' energy: -71.025 flat angles P-C4'-P energy: -45.807 tors. eta vs tors. theta energy: -83.801 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -975.357893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.357893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.557893 (E_RNA) where: Base-Base interactions energy: -533.108 where: short stacking energy: -238.409 Base-Backbone interact. energy: -1.376 local terms energy: -286.073738 where: bonds (distance) C4'-P energy: -63.689 bonds (distance) P-C4' energy: -62.184 flat angles C4'-P-C4' energy: -55.790 flat angles P-C4'-P energy: -38.369 tors. eta vs tors. theta energy: -66.041 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: 8 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -946.852329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.852329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.452329 (E_RNA) where: Base-Base interactions energy: -542.585 where: short stacking energy: -224.509 Base-Backbone interact. energy: 0.457 local terms energy: -246.323661 where: bonds (distance) C4'-P energy: -51.994 bonds (distance) P-C4' energy: -60.473 flat angles C4'-P-C4' energy: -43.534 flat angles P-C4'-P energy: -33.349 tors. eta vs tors. theta energy: -56.974 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: 9, replica: 6 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -740.406381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.406381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.606381 (E_RNA) where: Base-Base interactions energy: -400.264 where: short stacking energy: -171.834 Base-Backbone interact. energy: 0.214 local terms energy: -212.556073 where: bonds (distance) C4'-P energy: -40.920 bonds (distance) P-C4' energy: -56.847 flat angles C4'-P-C4' energy: -54.700 flat angles P-C4'-P energy: -32.451 tors. eta vs tors. theta energy: -27.639 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: 10, replica: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -655.863938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.863938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.463938 (E_RNA) where: Base-Base interactions energy: -349.167 where: short stacking energy: -155.173 Base-Backbone interact. energy: -1.722 local terms energy: -200.574611 where: bonds (distance) C4'-P energy: -45.279 bonds (distance) P-C4' energy: -61.307 flat angles C4'-P-C4' energy: -49.819 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -19.391 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1352.174430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.174430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.574430 (E_RNA) where: Base-Base interactions energy: -820.969 where: short stacking energy: -347.224 Base-Backbone interact. energy: 0.110 local terms energy: -374.715411 where: bonds (distance) C4'-P energy: -62.738 bonds (distance) P-C4' energy: -74.446 flat angles C4'-P-C4' energy: -78.980 flat angles P-C4'-P energy: -55.336 tors. eta vs tors. theta energy: -103.215 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: 2, replica: 7 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -1295.445638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.445638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.045638 (E_RNA) where: Base-Base interactions energy: -790.883 where: short stacking energy: -340.089 Base-Backbone interact. energy: -0.482 local terms energy: -345.681116 where: bonds (distance) C4'-P energy: -62.543 bonds (distance) P-C4' energy: -78.946 flat angles C4'-P-C4' energy: -72.457 flat angles P-C4'-P energy: -41.126 tors. eta vs tors. theta energy: -90.609 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: 3, replica: 1 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -1250.731250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.731250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.931250 (E_RNA) where: Base-Base interactions energy: -773.564 where: short stacking energy: -325.057 Base-Backbone interact. energy: -2.741 local terms energy: -319.626377 where: bonds (distance) C4'-P energy: -54.052 bonds (distance) P-C4' energy: -63.833 flat angles C4'-P-C4' energy: -68.992 flat angles P-C4'-P energy: -38.008 tors. eta vs tors. theta energy: -94.741 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: 4, replica: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -1181.201715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.201715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.801715 (E_RNA) where: Base-Base interactions energy: -706.836 where: short stacking energy: -296.847 Base-Backbone interact. energy: 1.484 local terms energy: -317.449996 where: bonds (distance) C4'-P energy: -63.186 bonds (distance) P-C4' energy: -50.208 flat angles C4'-P-C4' energy: -68.733 flat angles P-C4'-P energy: -48.497 tors. eta vs tors. theta energy: -86.826 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: 3 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -1123.645199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.645199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.845199 (E_RNA) where: Base-Base interactions energy: -639.891 where: short stacking energy: -284.741 Base-Backbone interact. energy: -1.126 local terms energy: -327.828187 where: bonds (distance) C4'-P energy: -69.648 bonds (distance) P-C4' energy: -63.275 flat angles C4'-P-C4' energy: -70.793 flat angles P-C4'-P energy: -46.652 tors. eta vs tors. theta energy: -77.461 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: 47 Temperature: 1.150000 Total energy: -1106.518136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.518136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.718136 (E_RNA) where: Base-Base interactions energy: -652.510 where: short stacking energy: -260.490 Base-Backbone interact. energy: 0.141 local terms energy: -317.349725 where: bonds (distance) C4'-P energy: -56.210 bonds (distance) P-C4' energy: -67.674 flat angles C4'-P-C4' energy: -73.336 flat angles P-C4'-P energy: -46.793 tors. eta vs tors. theta energy: -73.336 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -984.018035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.018035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.218035 (E_RNA) where: Base-Base interactions energy: -548.508 where: short stacking energy: -236.776 Base-Backbone interact. energy: -2.372 local terms energy: -278.337880 where: bonds (distance) C4'-P energy: -55.402 bonds (distance) P-C4' energy: -58.325 flat angles C4'-P-C4' energy: -51.523 flat angles P-C4'-P energy: -52.818 tors. eta vs tors. theta energy: -60.270 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: 8 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -1021.632963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.632963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.232963 (E_RNA) where: Base-Base interactions energy: -572.448 where: short stacking energy: -253.087 Base-Backbone interact. energy: -0.600 local terms energy: -299.185580 where: bonds (distance) C4'-P energy: -67.902 bonds (distance) P-C4' energy: -58.927 flat angles C4'-P-C4' energy: -68.723 flat angles P-C4'-P energy: -41.516 tors. eta vs tors. theta energy: -62.118 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -774.367668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.367668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.767668 (E_RNA) where: Base-Base interactions energy: -383.370 where: short stacking energy: -159.433 Base-Backbone interact. energy: 3.587 local terms energy: -255.984637 where: bonds (distance) C4'-P energy: -46.659 bonds (distance) P-C4' energy: -69.086 flat angles C4'-P-C4' energy: -53.963 flat angles P-C4'-P energy: -43.167 tors. eta vs tors. theta energy: -43.109 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: 10, replica: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -660.147664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.147664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.747664 (E_RNA) where: Base-Base interactions energy: -328.914 where: short stacking energy: -133.065 Base-Backbone interact. energy: -0.630 local terms energy: -217.203598 where: bonds (distance) C4'-P energy: -56.698 bonds (distance) P-C4' energy: -48.614 flat angles C4'-P-C4' energy: -57.654 flat angles P-C4'-P energy: -35.567 tors. eta vs tors. theta energy: -18.671 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: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1344.140884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.140884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.540884 (E_RNA) where: Base-Base interactions energy: -813.977 where: short stacking energy: -354.401 Base-Backbone interact. energy: -1.320 local terms energy: -372.243001 where: bonds (distance) C4'-P energy: -70.487 bonds (distance) P-C4' energy: -68.305 flat angles C4'-P-C4' energy: -79.978 flat angles P-C4'-P energy: -47.023 tors. eta vs tors. theta energy: -106.450 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: 2, replica: 7 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -1324.879564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.879564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.479564 (E_RNA) where: Base-Base interactions energy: -825.217 where: short stacking energy: -329.878 Base-Backbone interact. energy: 0.822 local terms energy: -342.084223 where: bonds (distance) C4'-P energy: -59.239 bonds (distance) P-C4' energy: -67.271 flat angles C4'-P-C4' energy: -73.818 flat angles P-C4'-P energy: -47.240 tors. eta vs tors. theta energy: -94.515 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: 3, replica: 1 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -1248.793733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.793733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.993733 (E_RNA) where: Base-Base interactions energy: -766.291 where: short stacking energy: -328.313 Base-Backbone interact. energy: -1.750 local terms energy: -325.952812 where: bonds (distance) C4'-P energy: -58.395 bonds (distance) P-C4' energy: -56.929 flat angles C4'-P-C4' energy: -72.420 flat angles P-C4'-P energy: -51.365 tors. eta vs tors. theta energy: -86.844 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: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -1175.905127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.905127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.305127 (E_RNA) where: Base-Base interactions energy: -691.389 where: short stacking energy: -305.517 Base-Backbone interact. energy: 0.076 local terms energy: -327.991395 where: bonds (distance) C4'-P energy: -58.728 bonds (distance) P-C4' energy: -60.481 flat angles C4'-P-C4' energy: -73.334 flat angles P-C4'-P energy: -45.380 tors. eta vs tors. theta energy: -90.070 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: 48 Temperature: 1.100000 Total energy: -1125.913402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.913402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.313402 (E_RNA) where: Base-Base interactions energy: -663.084 where: short stacking energy: -299.105 Base-Backbone interact. energy: -2.733 local terms energy: -303.497241 where: bonds (distance) C4'-P energy: -57.919 bonds (distance) P-C4' energy: -50.263 flat angles C4'-P-C4' energy: -68.736 flat angles P-C4'-P energy: -52.876 tors. eta vs tors. theta energy: -73.703 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: 6, replica: 10 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -1090.881747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.881747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.881747 (E_RNA) where: Base-Base interactions energy: -654.349 where: short stacking energy: -273.770 Base-Backbone interact. energy: -0.720 local terms energy: -300.812424 where: bonds (distance) C4'-P energy: -70.739 bonds (distance) P-C4' energy: -62.888 flat angles C4'-P-C4' energy: -66.804 flat angles P-C4'-P energy: -39.876 tors. eta vs tors. theta energy: -60.506 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: 7, replica: 8 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -971.041283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.041283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.241283 (E_RNA) where: Base-Base interactions energy: -533.517 where: short stacking energy: -224.494 Base-Backbone interact. energy: -0.467 local terms energy: -282.257088 where: bonds (distance) C4'-P energy: -67.828 bonds (distance) P-C4' energy: -57.584 flat angles C4'-P-C4' energy: -65.054 flat angles P-C4'-P energy: -41.854 tors. eta vs tors. theta energy: -49.937 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: 2 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -975.814790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.814790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.414790 (E_RNA) where: Base-Base interactions energy: -534.209 where: short stacking energy: -229.119 Base-Backbone interact. energy: -1.852 local terms energy: -281.354368 where: bonds (distance) C4'-P energy: -56.996 bonds (distance) P-C4' energy: -68.495 flat angles C4'-P-C4' energy: -76.435 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -54.713 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: 9, replica: 6 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -812.204009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.204009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.004009 (E_RNA) where: Base-Base interactions energy: -436.306 where: short stacking energy: -195.634 Base-Backbone interact. energy: -1.429 local terms energy: -232.269009 where: bonds (distance) C4'-P energy: -48.596 bonds (distance) P-C4' energy: -52.926 flat angles C4'-P-C4' energy: -55.964 flat angles P-C4'-P energy: -36.567 tors. eta vs tors. theta energy: -38.216 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: 10, replica: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -788.868834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.868834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.668834 (E_RNA) where: Base-Base interactions energy: -435.049 where: short stacking energy: -178.828 Base-Backbone interact. energy: -0.984 local terms energy: -210.635372 where: bonds (distance) C4'-P energy: -37.029 bonds (distance) P-C4' energy: -56.044 flat angles C4'-P-C4' energy: -47.132 flat angles P-C4'-P energy: -38.162 tors. eta vs tors. theta energy: -32.268 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -1347.831409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.831409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.231409 (E_RNA) where: Base-Base interactions energy: -819.703 where: short stacking energy: -352.920 Base-Backbone interact. energy: -0.869 local terms energy: -370.659135 where: bonds (distance) C4'-P energy: -74.107 bonds (distance) P-C4' energy: -62.795 flat angles C4'-P-C4' energy: -76.332 flat angles P-C4'-P energy: -48.193 tors. eta vs tors. theta energy: -109.232 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: 2, replica: 7 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -1333.550871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.550871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.150871 (E_RNA) where: Base-Base interactions energy: -828.788 where: short stacking energy: -339.891 Base-Backbone interact. energy: -1.733 local terms energy: -344.629635 where: bonds (distance) C4'-P energy: -69.446 bonds (distance) P-C4' energy: -58.056 flat angles C4'-P-C4' energy: -69.897 flat angles P-C4'-P energy: -47.003 tors. eta vs tors. theta energy: -100.228 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: 3, replica: 1 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -1240.101150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.101150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.101150 (E_RNA) where: Base-Base interactions energy: -748.939 where: short stacking energy: -313.887 Base-Backbone interact. energy: -3.225 local terms energy: -334.937112 where: bonds (distance) C4'-P energy: -70.740 bonds (distance) P-C4' energy: -55.895 flat angles C4'-P-C4' energy: -70.624 flat angles P-C4'-P energy: -49.918 tors. eta vs tors. theta energy: -87.760 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: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -1178.807124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.807124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.207124 (E_RNA) where: Base-Base interactions energy: -716.160 where: short stacking energy: -304.438 Base-Backbone interact. energy: -0.124 local terms energy: -305.923233 where: bonds (distance) C4'-P energy: -52.504 bonds (distance) P-C4' energy: -64.499 flat angles C4'-P-C4' energy: -60.529 flat angles P-C4'-P energy: -40.653 tors. eta vs tors. theta energy: -87.739 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: 49 Temperature: 1.100000 Total energy: -1094.248235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.248235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.248235 (E_RNA) where: Base-Base interactions energy: -621.028 where: short stacking energy: -272.307 Base-Backbone interact. energy: -1.907 local terms energy: -318.313311 where: bonds (distance) C4'-P energy: -62.264 bonds (distance) P-C4' energy: -63.663 flat angles C4'-P-C4' energy: -70.267 flat angles P-C4'-P energy: -47.902 tors. eta vs tors. theta energy: -74.217 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: 10 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -1110.786088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.786088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.786088 (E_RNA) where: Base-Base interactions energy: -676.448 where: short stacking energy: -287.600 Base-Backbone interact. energy: -0.880 local terms energy: -298.457701 where: bonds (distance) C4'-P energy: -59.918 bonds (distance) P-C4' energy: -39.949 flat angles C4'-P-C4' energy: -69.619 flat angles P-C4'-P energy: -48.474 tors. eta vs tors. theta energy: -80.499 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: 7, replica: 8 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -961.073388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.073388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.673388 (E_RNA) where: Base-Base interactions energy: -512.223 where: short stacking energy: -217.205 Base-Backbone interact. energy: -0.969 local terms energy: -289.481495 where: bonds (distance) C4'-P energy: -65.391 bonds (distance) P-C4' energy: -58.844 flat angles C4'-P-C4' energy: -67.929 flat angles P-C4'-P energy: -40.095 tors. eta vs tors. theta energy: -57.222 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: 2 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -945.669778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.669778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.069778 (E_RNA) where: Base-Base interactions energy: -527.537 where: short stacking energy: -218.124 Base-Backbone interact. energy: -2.671 local terms energy: -258.862745 where: bonds (distance) C4'-P energy: -45.695 bonds (distance) P-C4' energy: -58.838 flat angles C4'-P-C4' energy: -58.061 flat angles P-C4'-P energy: -42.053 tors. eta vs tors. theta energy: -54.216 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: 6 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -854.194099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.194099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.194099 (E_RNA) where: Base-Base interactions energy: -455.956 where: short stacking energy: -185.691 Base-Backbone interact. energy: -2.413 local terms energy: -242.825297 where: bonds (distance) C4'-P energy: -56.470 bonds (distance) P-C4' energy: -66.674 flat angles C4'-P-C4' energy: -65.216 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -29.365 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: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -812.597532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.597532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.197532 (E_RNA) where: Base-Base interactions energy: -442.514 where: short stacking energy: -179.034 Base-Backbone interact. energy: -1.174 local terms energy: -228.509398 where: bonds (distance) C4'-P energy: -41.237 bonds (distance) P-C4' energy: -66.081 flat angles C4'-P-C4' energy: -50.155 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -45.416 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: 1, replica: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1371.328267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.328267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.928267 (E_RNA) where: Base-Base interactions energy: -829.855 where: short stacking energy: -355.389 Base-Backbone interact. energy: -0.296 local terms energy: -382.778239 where: bonds (distance) C4'-P energy: -75.089 bonds (distance) P-C4' energy: -69.379 flat angles C4'-P-C4' energy: -77.649 flat angles P-C4'-P energy: -55.630 tors. eta vs tors. theta energy: -105.031 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: 2, replica: 7 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -1323.487564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.487564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.887564 (E_RNA) where: Base-Base interactions energy: -805.856 where: short stacking energy: -343.252 Base-Backbone interact. energy: 1.434 local terms energy: -362.465573 where: bonds (distance) C4'-P energy: -68.488 bonds (distance) P-C4' energy: -60.044 flat angles C4'-P-C4' energy: -77.038 flat angles P-C4'-P energy: -56.250 tors. eta vs tors. theta energy: -100.646 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: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -1226.983334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.983334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.583334 (E_RNA) where: Base-Base interactions energy: -735.561 where: short stacking energy: -336.520 Base-Backbone interact. energy: 1.077 local terms energy: -334.099173 where: bonds (distance) C4'-P energy: -77.720 bonds (distance) P-C4' energy: -51.282 flat angles C4'-P-C4' energy: -68.428 flat angles P-C4'-P energy: -45.284 tors. eta vs tors. theta energy: -91.385 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: 1 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -1219.519475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.519475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.119475 (E_RNA) where: Base-Base interactions energy: -729.890 where: short stacking energy: -317.540 Base-Backbone interact. energy: -2.539 local terms energy: -328.689962 where: bonds (distance) C4'-P energy: -58.175 bonds (distance) P-C4' energy: -63.715 flat angles C4'-P-C4' energy: -70.289 flat angles P-C4'-P energy: -47.292 tors. eta vs tors. theta energy: -89.219 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: 10 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -1134.697943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.697943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.497943 (E_RNA) where: Base-Base interactions energy: -687.630 where: short stacking energy: -281.128 Base-Backbone interact. energy: -2.180 local terms energy: -311.687761 where: bonds (distance) C4'-P energy: -63.162 bonds (distance) P-C4' energy: -60.348 flat angles C4'-P-C4' energy: -67.716 flat angles P-C4'-P energy: -43.964 tors. eta vs tors. theta energy: -76.498 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: 6, replica: 3 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -1097.008429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.008429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.408429 (E_RNA) where: Base-Base interactions energy: -649.606 where: short stacking energy: -272.791 Base-Backbone interact. energy: 4.842 local terms energy: -304.644963 where: bonds (distance) C4'-P energy: -66.653 bonds (distance) P-C4' energy: -63.389 flat angles C4'-P-C4' energy: -63.643 flat angles P-C4'-P energy: -41.491 tors. eta vs tors. theta energy: -69.470 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: 2 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -1000.970125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.970125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.170125 (E_RNA) where: Base-Base interactions energy: -574.129 where: short stacking energy: -252.849 Base-Backbone interact. energy: -1.007 local terms energy: -271.034828 where: bonds (distance) C4'-P energy: -65.766 bonds (distance) P-C4' energy: -46.692 flat angles C4'-P-C4' energy: -62.759 flat angles P-C4'-P energy: -38.835 tors. eta vs tors. theta energy: -56.983 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: 8 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -963.850196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.850196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.250196 (E_RNA) where: Base-Base interactions energy: -536.770 where: short stacking energy: -231.273 Base-Backbone interact. energy: -0.710 local terms energy: -269.770497 where: bonds (distance) C4'-P energy: -62.300 bonds (distance) P-C4' energy: -49.508 flat angles C4'-P-C4' energy: -63.983 flat angles P-C4'-P energy: -34.357 tors. eta vs tors. theta energy: -59.622 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: 6 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -856.720097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.720097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.920097 (E_RNA) where: Base-Base interactions energy: -455.250 where: short stacking energy: -182.388 Base-Backbone interact. energy: 3.795 local terms energy: -250.465340 where: bonds (distance) C4'-P energy: -60.481 bonds (distance) P-C4' energy: -57.481 flat angles C4'-P-C4' energy: -63.635 flat angles P-C4'-P energy: -32.438 tors. eta vs tors. theta energy: -36.430 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: 50 Temperature: 1.350000 Total energy: -821.830044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.830044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.430044 (E_RNA) where: Base-Base interactions energy: -447.771 where: short stacking energy: -186.422 Base-Backbone interact. energy: 1.412 local terms energy: -244.071104 where: bonds (distance) C4'-P energy: -53.183 bonds (distance) P-C4' energy: -63.649 flat angles C4'-P-C4' energy: -53.237 flat angles P-C4'-P energy: -35.004 tors. eta vs tors. theta energy: -38.998 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: 1, replica: 4 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -1364.251175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.251175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.651175 (E_RNA) where: Base-Base interactions energy: -845.989 where: short stacking energy: -347.176 Base-Backbone interact. energy: -1.184 local terms energy: -360.477640 where: bonds (distance) C4'-P energy: -68.904 bonds (distance) P-C4' energy: -55.671 flat angles C4'-P-C4' energy: -77.826 flat angles P-C4'-P energy: -52.768 tors. eta vs tors. theta energy: -105.309 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: 2, replica: 7 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -1313.363588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.363588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.563588 (E_RNA) where: Base-Base interactions energy: -814.059 where: short stacking energy: -339.065 Base-Backbone interact. energy: -2.463 local terms energy: -342.042370 where: bonds (distance) C4'-P energy: -58.736 bonds (distance) P-C4' energy: -69.648 flat angles C4'-P-C4' energy: -73.322 flat angles P-C4'-P energy: -43.721 tors. eta vs tors. theta energy: -96.615 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: 5 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -1226.790511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.790511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.190511 (E_RNA) where: Base-Base interactions energy: -740.098 where: short stacking energy: -309.029 Base-Backbone interact. energy: -2.002 local terms energy: -328.090717 where: bonds (distance) C4'-P energy: -54.658 bonds (distance) P-C4' energy: -62.145 flat angles C4'-P-C4' energy: -78.807 flat angles P-C4'-P energy: -49.246 tors. eta vs tors. theta energy: -83.235 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: 51 Temperature: 1.050000 Total energy: -1194.978500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.978500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.778500 (E_RNA) where: Base-Base interactions energy: -727.707 where: short stacking energy: -304.502 Base-Backbone interact. energy: -1.314 local terms energy: -314.758065 where: bonds (distance) C4'-P energy: -48.063 bonds (distance) P-C4' energy: -66.145 flat angles C4'-P-C4' energy: -73.831 flat angles P-C4'-P energy: -46.218 tors. eta vs tors. theta energy: -80.500 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: 5, replica: 10 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -1123.702092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.702092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.902092 (E_RNA) where: Base-Base interactions energy: -685.190 where: short stacking energy: -298.516 Base-Backbone interact. energy: -1.376 local terms energy: -300.336111 where: bonds (distance) C4'-P energy: -49.951 bonds (distance) P-C4' energy: -58.339 flat angles C4'-P-C4' energy: -64.967 flat angles P-C4'-P energy: -49.890 tors. eta vs tors. theta energy: -77.189 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -1105.357800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.357800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.757800 (E_RNA) where: Base-Base interactions energy: -638.430 where: short stacking energy: -271.278 Base-Backbone interact. energy: -2.299 local terms energy: -308.029403 where: bonds (distance) C4'-P energy: -61.362 bonds (distance) P-C4' energy: -56.344 flat angles C4'-P-C4' energy: -76.259 flat angles P-C4'-P energy: -44.133 tors. eta vs tors. theta energy: -69.931 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: 2 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -989.539874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.539874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.539874 (E_RNA) where: Base-Base interactions energy: -562.151 where: short stacking energy: -258.158 Base-Backbone interact. energy: -0.025 local terms energy: -274.363723 where: bonds (distance) C4'-P energy: -52.236 bonds (distance) P-C4' energy: -63.067 flat angles C4'-P-C4' energy: -60.589 flat angles P-C4'-P energy: -35.461 tors. eta vs tors. theta energy: -63.011 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: 8 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -962.654991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.654991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.454991 (E_RNA) where: Base-Base interactions energy: -530.349 where: short stacking energy: -227.773 Base-Backbone interact. energy: -1.593 local terms energy: -279.512808 where: bonds (distance) C4'-P energy: -60.468 bonds (distance) P-C4' energy: -60.134 flat angles C4'-P-C4' energy: -52.605 flat angles P-C4'-P energy: -47.011 tors. eta vs tors. theta energy: -59.295 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: 6 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -877.292182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.292182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.492182 (E_RNA) where: Base-Base interactions energy: -470.595 where: short stacking energy: -202.618 Base-Backbone interact. energy: -1.374 local terms energy: -259.523224 where: bonds (distance) C4'-P energy: -60.039 bonds (distance) P-C4' energy: -49.323 flat angles C4'-P-C4' energy: -63.487 flat angles P-C4'-P energy: -50.438 tors. eta vs tors. theta energy: -36.236 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: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -802.507217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.507217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.507217 (E_RNA) where: Base-Base interactions energy: -451.642 where: short stacking energy: -200.001 Base-Backbone interact. energy: 0.025 local terms energy: -215.890812 where: bonds (distance) C4'-P energy: -54.444 bonds (distance) P-C4' energy: -51.346 flat angles C4'-P-C4' energy: -43.379 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -44.007 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: 1, replica: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1347.801433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.801433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.401433 (E_RNA) where: Base-Base interactions energy: -834.348 where: short stacking energy: -345.607 Base-Backbone interact. energy: 1.111 local terms energy: -356.165112 where: bonds (distance) C4'-P energy: -53.669 bonds (distance) P-C4' energy: -66.495 flat angles C4'-P-C4' energy: -80.956 flat angles P-C4'-P energy: -49.391 tors. eta vs tors. theta energy: -105.654 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: 2, replica: 7 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -1318.634231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.634231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.234231 (E_RNA) where: Base-Base interactions energy: -814.064 where: short stacking energy: -333.308 Base-Backbone interact. energy: -0.532 local terms energy: -345.638694 where: bonds (distance) C4'-P energy: -60.339 bonds (distance) P-C4' energy: -60.399 flat angles C4'-P-C4' energy: -78.045 flat angles P-C4'-P energy: -47.657 tors. eta vs tors. theta energy: -99.199 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: 3, replica: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -1241.340557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.340557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.940557 (E_RNA) where: Base-Base interactions energy: -758.679 where: short stacking energy: -324.693 Base-Backbone interact. energy: -1.006 local terms energy: -323.256298 where: bonds (distance) C4'-P energy: -50.561 bonds (distance) P-C4' energy: -68.033 flat angles C4'-P-C4' energy: -64.678 flat angles P-C4'-P energy: -49.690 tors. eta vs tors. theta energy: -90.294 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: 1 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -1173.407036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.407036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.607036 (E_RNA) where: Base-Base interactions energy: -706.898 where: short stacking energy: -302.824 Base-Backbone interact. energy: -0.779 local terms energy: -310.929966 where: bonds (distance) C4'-P energy: -58.942 bonds (distance) P-C4' energy: -59.652 flat angles C4'-P-C4' energy: -70.001 flat angles P-C4'-P energy: -43.835 tors. eta vs tors. theta energy: -78.500 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: 3 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -1174.739274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.739274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.339274 (E_RNA) where: Base-Base interactions energy: -707.701 where: short stacking energy: -287.005 Base-Backbone interact. energy: -0.591 local terms energy: -308.046833 where: bonds (distance) C4'-P energy: -60.473 bonds (distance) P-C4' energy: -58.583 flat angles C4'-P-C4' energy: -74.131 flat angles P-C4'-P energy: -48.281 tors. eta vs tors. theta energy: -66.579 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: 52 Temperature: 1.150000 Total energy: -1095.113958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.113958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.313958 (E_RNA) where: Base-Base interactions energy: -660.767 where: short stacking energy: -272.259 Base-Backbone interact. energy: 0.898 local terms energy: -307.444894 where: bonds (distance) C4'-P energy: -50.097 bonds (distance) P-C4' energy: -61.923 flat angles C4'-P-C4' energy: -72.219 flat angles P-C4'-P energy: -40.208 tors. eta vs tors. theta energy: -82.997 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: 7, replica: 2 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -971.801763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.801763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.801763 (E_RNA) where: Base-Base interactions energy: -532.022 where: short stacking energy: -233.832 Base-Backbone interact. energy: -1.451 local terms energy: -285.329512 where: bonds (distance) C4'-P energy: -64.722 bonds (distance) P-C4' energy: -56.969 flat angles C4'-P-C4' energy: -68.124 flat angles P-C4'-P energy: -32.843 tors. eta vs tors. theta energy: -62.670 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: 8 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -950.969816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.969816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.969816 (E_RNA) where: Base-Base interactions energy: -535.535 where: short stacking energy: -232.491 Base-Backbone interact. energy: -1.051 local terms energy: -261.383037 where: bonds (distance) C4'-P energy: -58.893 bonds (distance) P-C4' energy: -41.108 flat angles C4'-P-C4' energy: -67.883 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -66.200 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: 6 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -860.127409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.127409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.927409 (E_RNA) where: Base-Base interactions energy: -486.628 where: short stacking energy: -215.914 Base-Backbone interact. energy: -0.552 local terms energy: -221.747277 where: bonds (distance) C4'-P energy: -48.428 bonds (distance) P-C4' energy: -51.954 flat angles C4'-P-C4' energy: -47.503 flat angles P-C4'-P energy: -35.796 tors. eta vs tors. theta energy: -38.066 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: 10, replica: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -810.091723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.091723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.291723 (E_RNA) where: Base-Base interactions energy: -434.821 where: short stacking energy: -192.542 Base-Backbone interact. energy: 1.854 local terms energy: -240.323814 where: bonds (distance) C4'-P energy: -62.015 bonds (distance) P-C4' energy: -54.123 flat angles C4'-P-C4' energy: -56.863 flat angles P-C4'-P energy: -40.449 tors. eta vs tors. theta energy: -26.875 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: 1, replica: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1338.572578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.572578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.972578 (E_RNA) where: Base-Base interactions energy: -803.932 where: short stacking energy: -352.750 Base-Backbone interact. energy: 0.148 local terms energy: -378.187789 where: bonds (distance) C4'-P energy: -63.336 bonds (distance) P-C4' energy: -75.886 flat angles C4'-P-C4' energy: -80.512 flat angles P-C4'-P energy: -52.259 tors. eta vs tors. theta energy: -106.195 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: 2, replica: 7 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -1322.045510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.045510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.445510 (E_RNA) where: Base-Base interactions energy: -823.612 where: short stacking energy: -322.606 Base-Backbone interact. energy: -0.454 local terms energy: -341.379253 where: bonds (distance) C4'-P energy: -63.262 bonds (distance) P-C4' energy: -66.090 flat angles C4'-P-C4' energy: -74.949 flat angles P-C4'-P energy: -48.444 tors. eta vs tors. theta energy: -88.634 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: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -1268.764626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.764626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.764626 (E_RNA) where: Base-Base interactions energy: -765.549 where: short stacking energy: -303.682 Base-Backbone interact. energy: -0.394 local terms energy: -349.822300 where: bonds (distance) C4'-P energy: -61.904 bonds (distance) P-C4' energy: -68.526 flat angles C4'-P-C4' energy: -76.423 flat angles P-C4'-P energy: -53.326 tors. eta vs tors. theta energy: -89.643 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: 3 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -1217.123087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.123087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.323087 (E_RNA) where: Base-Base interactions energy: -731.580 where: short stacking energy: -299.048 Base-Backbone interact. energy: -2.713 local terms energy: -328.029652 where: bonds (distance) C4'-P energy: -60.148 bonds (distance) P-C4' energy: -64.004 flat angles C4'-P-C4' energy: -68.798 flat angles P-C4'-P energy: -50.350 tors. eta vs tors. theta energy: -84.729 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: 53 Temperature: 1.100000 Total energy: -1186.773558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.773558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.973558 (E_RNA) where: Base-Base interactions energy: -704.005 where: short stacking energy: -297.168 Base-Backbone interact. energy: -1.390 local terms energy: -326.578149 where: bonds (distance) C4'-P energy: -59.870 bonds (distance) P-C4' energy: -66.777 flat angles C4'-P-C4' energy: -77.666 flat angles P-C4'-P energy: -44.175 tors. eta vs tors. theta energy: -78.090 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: 53 Temperature: 1.150000 Total energy: -1135.157204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.157204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.957204 (E_RNA) where: Base-Base interactions energy: -701.756 where: short stacking energy: -291.236 Base-Backbone interact. energy: 0.638 local terms energy: -300.838358 where: bonds (distance) C4'-P energy: -63.365 bonds (distance) P-C4' energy: -52.709 flat angles C4'-P-C4' energy: -61.824 flat angles P-C4'-P energy: -49.116 tors. eta vs tors. theta energy: -73.824 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: 7, replica: 2 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -997.542345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.542345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.742345 (E_RNA) where: Base-Base interactions energy: -562.929 where: short stacking energy: -234.785 Base-Backbone interact. energy: 1.115 local terms energy: -280.928854 where: bonds (distance) C4'-P energy: -59.304 bonds (distance) P-C4' energy: -61.743 flat angles C4'-P-C4' energy: -61.484 flat angles P-C4'-P energy: -41.339 tors. eta vs tors. theta energy: -57.059 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: 8 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -976.689950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.689950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.689950 (E_RNA) where: Base-Base interactions energy: -557.423 where: short stacking energy: -230.219 Base-Backbone interact. energy: 3.269 local terms energy: -269.535731 where: bonds (distance) C4'-P energy: -52.211 bonds (distance) P-C4' energy: -48.582 flat angles C4'-P-C4' energy: -62.812 flat angles P-C4'-P energy: -48.460 tors. eta vs tors. theta energy: -57.471 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: 6 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -863.143342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.143342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.143342 (E_RNA) where: Base-Base interactions energy: -443.903 where: short stacking energy: -196.563 Base-Backbone interact. energy: -0.984 local terms energy: -274.256632 where: bonds (distance) C4'-P energy: -67.677 bonds (distance) P-C4' energy: -63.698 flat angles C4'-P-C4' energy: -46.858 flat angles P-C4'-P energy: -48.353 tors. eta vs tors. theta energy: -47.670 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: 53 Temperature: 1.350000 Total energy: -806.582892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.582892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.382892 (E_RNA) where: Base-Base interactions energy: -461.184 where: short stacking energy: -196.346 Base-Backbone interact. energy: -0.673 local terms energy: -202.526091 where: bonds (distance) C4'-P energy: -49.073 bonds (distance) P-C4' energy: -49.878 flat angles C4'-P-C4' energy: -41.664 flat angles P-C4'-P energy: -31.996 tors. eta vs tors. theta energy: -29.916 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -1357.289194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.289194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.689194 (E_RNA) where: Base-Base interactions energy: -848.468 where: short stacking energy: -337.953 Base-Backbone interact. energy: -1.541 local terms energy: -350.679644 where: bonds (distance) C4'-P energy: -67.688 bonds (distance) P-C4' energy: -65.375 flat angles C4'-P-C4' energy: -69.971 flat angles P-C4'-P energy: -52.815 tors. eta vs tors. theta energy: -94.831 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: 2, replica: 4 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -1322.618655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.618655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.218655 (E_RNA) where: Base-Base interactions energy: -807.435 where: short stacking energy: -331.440 Base-Backbone interact. energy: -1.408 local terms energy: -355.375274 where: bonds (distance) C4'-P energy: -69.960 bonds (distance) P-C4' energy: -66.310 flat angles C4'-P-C4' energy: -70.285 flat angles P-C4'-P energy: -45.313 tors. eta vs tors. theta energy: -103.506 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: 3, replica: 5 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -1290.795626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.795626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.395626 (E_RNA) where: Base-Base interactions energy: -779.426 where: short stacking energy: -318.866 Base-Backbone interact. energy: 0.131 local terms energy: -353.100732 where: bonds (distance) C4'-P energy: -64.299 bonds (distance) P-C4' energy: -73.385 flat angles C4'-P-C4' energy: -76.979 flat angles P-C4'-P energy: -53.495 tors. eta vs tors. theta energy: -84.944 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: 3 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -1230.234618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.234618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.634618 (E_RNA) where: Base-Base interactions energy: -734.130 where: short stacking energy: -302.800 Base-Backbone interact. energy: -0.996 local terms energy: -338.508160 where: bonds (distance) C4'-P energy: -61.687 bonds (distance) P-C4' energy: -64.484 flat angles C4'-P-C4' energy: -77.498 flat angles P-C4'-P energy: -48.888 tors. eta vs tors. theta energy: -85.952 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: 54 Temperature: 1.100000 Total energy: -1148.823207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.823207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.223207 (E_RNA) where: Base-Base interactions energy: -664.771 where: short stacking energy: -289.679 Base-Backbone interact. energy: -5.255 local terms energy: -322.197847 where: bonds (distance) C4'-P energy: -56.709 bonds (distance) P-C4' energy: -74.940 flat angles C4'-P-C4' energy: -66.141 flat angles P-C4'-P energy: -42.324 tors. eta vs tors. theta energy: -82.084 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: 54 Temperature: 1.150000 Total energy: -1118.355236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.355236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.555236 (E_RNA) where: Base-Base interactions energy: -656.906 where: short stacking energy: -263.089 Base-Backbone interact. energy: -0.000 local terms energy: -324.649274 where: bonds (distance) C4'-P energy: -56.555 bonds (distance) P-C4' energy: -65.684 flat angles C4'-P-C4' energy: -72.764 flat angles P-C4'-P energy: -51.265 tors. eta vs tors. theta energy: -78.381 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -997.757336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.757336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.357336 (E_RNA) where: Base-Base interactions energy: -591.032 where: short stacking energy: -269.047 Base-Backbone interact. energy: 1.560 local terms energy: -258.884727 where: bonds (distance) C4'-P energy: -48.915 bonds (distance) P-C4' energy: -57.522 flat angles C4'-P-C4' energy: -61.572 flat angles P-C4'-P energy: -34.088 tors. eta vs tors. theta energy: -56.789 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: 2 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -952.934050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.934050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.534050 (E_RNA) where: Base-Base interactions energy: -515.683 where: short stacking energy: -214.366 Base-Backbone interact. energy: 1.015 local terms energy: -279.865605 where: bonds (distance) C4'-P energy: -57.880 bonds (distance) P-C4' energy: -61.127 flat angles C4'-P-C4' energy: -68.689 flat angles P-C4'-P energy: -45.333 tors. eta vs tors. theta energy: -46.838 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: 9, replica: 6 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -870.095472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.095472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.495472 (E_RNA) where: Base-Base interactions energy: -463.102 where: short stacking energy: -210.716 Base-Backbone interact. energy: 2.387 local terms energy: -261.780196 where: bonds (distance) C4'-P energy: -53.434 bonds (distance) P-C4' energy: -61.395 flat angles C4'-P-C4' energy: -72.722 flat angles P-C4'-P energy: -30.384 tors. eta vs tors. theta energy: -43.846 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: 54 Temperature: 1.350000 Total energy: -780.747823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.747823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.747823 (E_RNA) where: Base-Base interactions energy: -422.516 where: short stacking energy: -168.472 Base-Backbone interact. energy: -0.616 local terms energy: -213.616075 where: bonds (distance) C4'-P energy: -46.601 bonds (distance) P-C4' energy: -64.698 flat angles C4'-P-C4' energy: -56.933 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -21.450 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: 1, replica: 7 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1339.104748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.104748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.304748 (E_RNA) where: Base-Base interactions energy: -844.212 where: short stacking energy: -336.401 Base-Backbone interact. energy: 0.807 local terms energy: -340.899815 where: bonds (distance) C4'-P energy: -72.207 bonds (distance) P-C4' energy: -53.419 flat angles C4'-P-C4' energy: -78.379 flat angles P-C4'-P energy: -43.027 tors. eta vs tors. theta energy: -93.867 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: 2, replica: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -1310.848306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.848306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.048306 (E_RNA) where: Base-Base interactions energy: -800.893 where: short stacking energy: -333.764 Base-Backbone interact. energy: -1.509 local terms energy: -353.645856 where: bonds (distance) C4'-P energy: -61.703 bonds (distance) P-C4' energy: -70.722 flat angles C4'-P-C4' energy: -75.917 flat angles P-C4'-P energy: -46.750 tors. eta vs tors. theta energy: -98.554 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: 4 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -1310.391907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.391907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.991907 (E_RNA) where: Base-Base interactions energy: -805.336 where: short stacking energy: -334.753 Base-Backbone interact. energy: -1.799 local terms energy: -344.856853 where: bonds (distance) C4'-P energy: -58.038 bonds (distance) P-C4' energy: -62.303 flat angles C4'-P-C4' energy: -70.572 flat angles P-C4'-P energy: -49.518 tors. eta vs tors. theta energy: -104.426 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: 3 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -1224.395906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.395906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.395906 (E_RNA) where: Base-Base interactions energy: -744.915 where: short stacking energy: -308.731 Base-Backbone interact. energy: -2.120 local terms energy: -324.360105 where: bonds (distance) C4'-P energy: -55.640 bonds (distance) P-C4' energy: -68.376 flat angles C4'-P-C4' energy: -67.392 flat angles P-C4'-P energy: -45.242 tors. eta vs tors. theta energy: -87.710 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: 55 Temperature: 1.100000 Total energy: -1165.066133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.066133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.466133 (E_RNA) where: Base-Base interactions energy: -679.242 where: short stacking energy: -296.133 Base-Backbone interact. energy: -1.309 local terms energy: -327.915379 where: bonds (distance) C4'-P energy: -68.599 bonds (distance) P-C4' energy: -58.418 flat angles C4'-P-C4' energy: -73.700 flat angles P-C4'-P energy: -49.819 tors. eta vs tors. theta energy: -77.380 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: 55 Temperature: 1.150000 Total energy: -1136.923276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.923276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.523276 (E_RNA) where: Base-Base interactions energy: -691.354 where: short stacking energy: -285.418 Base-Backbone interact. energy: -0.870 local terms energy: -304.299703 where: bonds (distance) C4'-P energy: -61.934 bonds (distance) P-C4' energy: -53.265 flat angles C4'-P-C4' energy: -63.949 flat angles P-C4'-P energy: -43.121 tors. eta vs tors. theta energy: -82.030 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: 7, replica: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -991.308077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.308077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.708077 (E_RNA) where: Base-Base interactions energy: -563.854 where: short stacking energy: -255.845 Base-Backbone interact. energy: -2.064 local terms energy: -268.789963 where: bonds (distance) C4'-P energy: -56.990 bonds (distance) P-C4' energy: -51.413 flat angles C4'-P-C4' energy: -54.381 flat angles P-C4'-P energy: -44.719 tors. eta vs tors. theta energy: -61.288 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: 2 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -959.225804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.225804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.425804 (E_RNA) where: Base-Base interactions energy: -533.083 where: short stacking energy: -231.918 Base-Backbone interact. energy: -1.994 local terms energy: -269.348738 where: bonds (distance) C4'-P energy: -48.626 bonds (distance) P-C4' energy: -52.180 flat angles C4'-P-C4' energy: -74.195 flat angles P-C4'-P energy: -37.710 tors. eta vs tors. theta energy: -56.638 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: 6 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -867.158065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.158065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.358065 (E_RNA) where: Base-Base interactions energy: -472.476 where: short stacking energy: -191.540 Base-Backbone interact. energy: 0.516 local terms energy: -240.397964 where: bonds (distance) C4'-P energy: -50.187 bonds (distance) P-C4' energy: -59.612 flat angles C4'-P-C4' energy: -61.356 flat angles P-C4'-P energy: -27.310 tors. eta vs tors. theta energy: -41.933 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: 55 Temperature: 1.350000 Total energy: -850.027210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.027210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.227210 (E_RNA) where: Base-Base interactions energy: -457.730 where: short stacking energy: -200.116 Base-Backbone interact. energy: -0.411 local terms energy: -246.085670 where: bonds (distance) C4'-P energy: -48.745 bonds (distance) P-C4' energy: -66.438 flat angles C4'-P-C4' energy: -62.609 flat angles P-C4'-P energy: -30.441 tors. eta vs tors. theta energy: -37.853 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: 1, replica: 7 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -1344.553599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.553599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.953599 (E_RNA) where: Base-Base interactions energy: -840.217 where: short stacking energy: -356.978 Base-Backbone interact. energy: -0.205 local terms energy: -347.531049 where: bonds (distance) C4'-P energy: -66.305 bonds (distance) P-C4' energy: -73.693 flat angles C4'-P-C4' energy: -66.449 flat angles P-C4'-P energy: -43.966 tors. eta vs tors. theta energy: -97.118 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: 2, replica: 5 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -1317.535141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.535141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.935141 (E_RNA) where: Base-Base interactions energy: -808.105 where: short stacking energy: -339.120 Base-Backbone interact. energy: -1.149 local terms energy: -351.681381 where: bonds (distance) C4'-P energy: -63.324 bonds (distance) P-C4' energy: -69.039 flat angles C4'-P-C4' energy: -72.913 flat angles P-C4'-P energy: -45.880 tors. eta vs tors. theta energy: -100.526 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: 4 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -1294.262288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.262288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.462288 (E_RNA) where: Base-Base interactions energy: -784.274 where: short stacking energy: -335.937 Base-Backbone interact. energy: -1.303 local terms energy: -353.885474 where: bonds (distance) C4'-P energy: -71.497 bonds (distance) P-C4' energy: -68.203 flat angles C4'-P-C4' energy: -72.935 flat angles P-C4'-P energy: -43.028 tors. eta vs tors. theta energy: -98.223 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: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -1216.476876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.476876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.676876 (E_RNA) where: Base-Base interactions energy: -723.543 where: short stacking energy: -283.397 Base-Backbone interact. energy: -2.128 local terms energy: -336.005667 where: bonds (distance) C4'-P energy: -67.785 bonds (distance) P-C4' energy: -61.414 flat angles C4'-P-C4' energy: -73.561 flat angles P-C4'-P energy: -53.889 tors. eta vs tors. theta energy: -79.356 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: 56 Temperature: 1.100000 Total energy: -1162.014802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.014802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.614802 (E_RNA) where: Base-Base interactions energy: -688.445 where: short stacking energy: -298.691 Base-Backbone interact. energy: -1.191 local terms energy: -313.978994 where: bonds (distance) C4'-P energy: -70.996 bonds (distance) P-C4' energy: -57.711 flat angles C4'-P-C4' energy: -64.117 flat angles P-C4'-P energy: -45.059 tors. eta vs tors. theta energy: -76.095 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: 56 Temperature: 1.150000 Total energy: -1140.425548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.425548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.825548 (E_RNA) where: Base-Base interactions energy: -690.700 where: short stacking energy: -291.518 Base-Backbone interact. energy: 0.630 local terms energy: -311.755801 where: bonds (distance) C4'-P energy: -57.187 bonds (distance) P-C4' energy: -60.887 flat angles C4'-P-C4' energy: -62.019 flat angles P-C4'-P energy: -40.764 tors. eta vs tors. theta energy: -90.898 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: 7, replica: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -986.679212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.679212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.079212 (E_RNA) where: Base-Base interactions energy: -547.853 where: short stacking energy: -231.629 Base-Backbone interact. energy: -0.607 local terms energy: -281.619108 where: bonds (distance) C4'-P energy: -52.993 bonds (distance) P-C4' energy: -55.396 flat angles C4'-P-C4' energy: -67.123 flat angles P-C4'-P energy: -41.310 tors. eta vs tors. theta energy: -64.796 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: 2 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -990.136414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.136414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.936414 (E_RNA) where: Base-Base interactions energy: -562.981 where: short stacking energy: -255.516 Base-Backbone interact. energy: -0.789 local terms energy: -275.165716 where: bonds (distance) C4'-P energy: -59.278 bonds (distance) P-C4' energy: -44.240 flat angles C4'-P-C4' energy: -72.346 flat angles P-C4'-P energy: -36.461 tors. eta vs tors. theta energy: -62.840 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: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -852.823639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.823639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.423639 (E_RNA) where: Base-Base interactions energy: -476.424 where: short stacking energy: -198.497 Base-Backbone interact. energy: -1.614 local terms energy: -234.385731 where: bonds (distance) C4'-P energy: -47.093 bonds (distance) P-C4' energy: -57.849 flat angles C4'-P-C4' energy: -64.328 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -37.717 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: 6 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -850.425836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.425836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.025836 (E_RNA) where: Base-Base interactions energy: -469.983 where: short stacking energy: -188.028 Base-Backbone interact. energy: 1.151 local terms energy: -223.193300 where: bonds (distance) C4'-P energy: -53.362 bonds (distance) P-C4' energy: -54.302 flat angles C4'-P-C4' energy: -50.355 flat angles P-C4'-P energy: -29.215 tors. eta vs tors. theta energy: -35.960 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: 57 Temperature: 0.900000 Total energy: -1355.759820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.759820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.759820 (E_RNA) where: Base-Base interactions energy: -823.158 where: short stacking energy: -353.580 Base-Backbone interact. energy: -1.359 local terms energy: -378.242809 where: bonds (distance) C4'-P energy: -75.191 bonds (distance) P-C4' energy: -69.184 flat angles C4'-P-C4' energy: -77.326 flat angles P-C4'-P energy: -56.340 tors. eta vs tors. theta energy: -100.202 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: 2, replica: 4 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -1338.683128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.683128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.083128 (E_RNA) where: Base-Base interactions energy: -823.348 where: short stacking energy: -361.981 Base-Backbone interact. energy: 0.237 local terms energy: -358.972141 where: bonds (distance) C4'-P energy: -61.265 bonds (distance) P-C4' energy: -58.644 flat angles C4'-P-C4' energy: -74.496 flat angles P-C4'-P energy: -54.861 tors. eta vs tors. theta energy: -109.706 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: 5 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -1310.288739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.288739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.688739 (E_RNA) where: Base-Base interactions energy: -791.457 where: short stacking energy: -344.003 Base-Backbone interact. energy: -1.570 local terms energy: -360.661799 where: bonds (distance) C4'-P energy: -69.960 bonds (distance) P-C4' energy: -53.599 flat angles C4'-P-C4' energy: -71.475 flat angles P-C4'-P energy: -58.730 tors. eta vs tors. theta energy: -106.898 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: 3 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -1227.710019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.710019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.910019 (E_RNA) where: Base-Base interactions energy: -725.492 where: short stacking energy: -312.883 Base-Backbone interact. energy: -2.794 local terms energy: -344.624354 where: bonds (distance) C4'-P energy: -59.201 bonds (distance) P-C4' energy: -70.377 flat angles C4'-P-C4' energy: -76.076 flat angles P-C4'-P energy: -46.406 tors. eta vs tors. theta energy: -92.564 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: 57 Temperature: 1.100000 Total energy: -1174.131147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.131147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.331147 (E_RNA) where: Base-Base interactions energy: -697.904 where: short stacking energy: -285.790 Base-Backbone interact. energy: 1.109 local terms energy: -322.536095 where: bonds (distance) C4'-P energy: -57.921 bonds (distance) P-C4' energy: -66.907 flat angles C4'-P-C4' energy: -66.674 flat angles P-C4'-P energy: -40.878 tors. eta vs tors. theta energy: -90.157 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: 57 Temperature: 1.150000 Total energy: -1134.515984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.515984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.315984 (E_RNA) where: Base-Base interactions energy: -686.010 where: short stacking energy: -288.263 Base-Backbone interact. energy: 0.341 local terms energy: -315.646434 where: bonds (distance) C4'-P energy: -61.737 bonds (distance) P-C4' energy: -54.910 flat angles C4'-P-C4' energy: -73.708 flat angles P-C4'-P energy: -40.651 tors. eta vs tors. theta energy: -84.641 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: 7, replica: 8 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -985.513060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.513060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.913060 (E_RNA) where: Base-Base interactions energy: -546.011 where: short stacking energy: -244.691 Base-Backbone interact. energy: -1.144 local terms energy: -281.757553 where: bonds (distance) C4'-P energy: -73.510 bonds (distance) P-C4' energy: -60.824 flat angles C4'-P-C4' energy: -50.612 flat angles P-C4'-P energy: -38.421 tors. eta vs tors. theta energy: -58.391 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: 2 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -950.104228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.104228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.304228 (E_RNA) where: Base-Base interactions energy: -515.972 where: short stacking energy: -230.697 Base-Backbone interact. energy: -1.072 local terms energy: -278.260331 where: bonds (distance) C4'-P energy: -49.935 bonds (distance) P-C4' energy: -65.750 flat angles C4'-P-C4' energy: -75.362 flat angles P-C4'-P energy: -31.276 tors. eta vs tors. theta energy: -55.938 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: 9 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -911.089228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.089228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.889228 (E_RNA) where: Base-Base interactions energy: -523.318 where: short stacking energy: -219.975 Base-Backbone interact. energy: -0.753 local terms energy: -235.818472 where: bonds (distance) C4'-P energy: -50.945 bonds (distance) P-C4' energy: -48.863 flat angles C4'-P-C4' energy: -50.333 flat angles P-C4'-P energy: -40.310 tors. eta vs tors. theta energy: -45.369 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: 10, replica: 6 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -860.464388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.464388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.264388 (E_RNA) where: Base-Base interactions energy: -463.233 where: short stacking energy: -187.904 Base-Backbone interact. energy: 3.550 local terms energy: -249.581501 where: bonds (distance) C4'-P energy: -59.851 bonds (distance) P-C4' energy: -58.111 flat angles C4'-P-C4' energy: -61.078 flat angles P-C4'-P energy: -36.304 tors. eta vs tors. theta energy: -34.238 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: 1, replica: 7 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1364.996640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.996640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.596640 (E_RNA) where: Base-Base interactions energy: -842.480 where: short stacking energy: -355.088 Base-Backbone interact. energy: -1.157 local terms energy: -362.959315 where: bonds (distance) C4'-P energy: -62.684 bonds (distance) P-C4' energy: -71.917 flat angles C4'-P-C4' energy: -79.747 flat angles P-C4'-P energy: -51.417 tors. eta vs tors. theta energy: -97.195 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: 2, replica: 4 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -1348.736505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.736505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.136505 (E_RNA) where: Base-Base interactions energy: -819.853 where: short stacking energy: -363.099 Base-Backbone interact. energy: -0.194 local terms energy: -372.089443 where: bonds (distance) C4'-P energy: -67.022 bonds (distance) P-C4' energy: -67.442 flat angles C4'-P-C4' energy: -77.636 flat angles P-C4'-P energy: -54.297 tors. eta vs tors. theta energy: -105.692 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: 5 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -1290.612105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.612105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.012105 (E_RNA) where: Base-Base interactions energy: -780.191 where: short stacking energy: -331.475 Base-Backbone interact. energy: -1.277 local terms energy: -352.543858 where: bonds (distance) C4'-P energy: -57.825 bonds (distance) P-C4' energy: -74.282 flat angles C4'-P-C4' energy: -73.597 flat angles P-C4'-P energy: -51.770 tors. eta vs tors. theta energy: -95.070 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: 3 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -1221.676709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.676709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.676709 (E_RNA) where: Base-Base interactions energy: -745.118 where: short stacking energy: -303.922 Base-Backbone interact. energy: -1.145 local terms energy: -322.412974 where: bonds (distance) C4'-P energy: -48.189 bonds (distance) P-C4' energy: -68.503 flat angles C4'-P-C4' energy: -72.462 flat angles P-C4'-P energy: -46.277 tors. eta vs tors. theta energy: -86.983 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: -1139.917468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.917468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.317468 (E_RNA) where: Base-Base interactions energy: -694.295 where: short stacking energy: -278.037 Base-Backbone interact. energy: 0.266 local terms energy: -307.288528 where: bonds (distance) C4'-P energy: -59.078 bonds (distance) P-C4' energy: -65.058 flat angles C4'-P-C4' energy: -63.676 flat angles P-C4'-P energy: -42.042 tors. eta vs tors. theta energy: -77.433 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: 6, replica: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -1127.971496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.971496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.971496 (E_RNA) where: Base-Base interactions energy: -665.413 where: short stacking energy: -288.581 Base-Backbone interact. energy: -1.202 local terms energy: -308.356934 where: bonds (distance) C4'-P energy: -60.131 bonds (distance) P-C4' energy: -63.832 flat angles C4'-P-C4' energy: -65.811 flat angles P-C4'-P energy: -43.590 tors. eta vs tors. theta energy: -74.993 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: 8 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -1006.228902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.228902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.428902 (E_RNA) where: Base-Base interactions energy: -577.050 where: short stacking energy: -252.901 Base-Backbone interact. energy: -0.598 local terms energy: -273.781643 where: bonds (distance) C4'-P energy: -64.788 bonds (distance) P-C4' energy: -46.966 flat angles C4'-P-C4' energy: -62.739 flat angles P-C4'-P energy: -28.576 tors. eta vs tors. theta energy: -70.713 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: 2 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -979.337913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.337913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.537913 (E_RNA) where: Base-Base interactions energy: -539.477 where: short stacking energy: -238.248 Base-Backbone interact. energy: -0.963 local terms energy: -284.098095 where: bonds (distance) C4'-P energy: -61.996 bonds (distance) P-C4' energy: -59.943 flat angles C4'-P-C4' energy: -61.606 flat angles P-C4'-P energy: -37.204 tors. eta vs tors. theta energy: -63.349 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: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -886.041211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.041211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.841211 (E_RNA) where: Base-Base interactions energy: -473.467 where: short stacking energy: -210.174 Base-Backbone interact. energy: 1.591 local terms energy: -271.965473 where: bonds (distance) C4'-P energy: -66.713 bonds (distance) P-C4' energy: -54.850 flat angles C4'-P-C4' energy: -65.929 flat angles P-C4'-P energy: -44.257 tors. eta vs tors. theta energy: -40.216 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: 10, replica: 9 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -866.046720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.046720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.246720 (E_RNA) where: Base-Base interactions energy: -465.746 where: short stacking energy: -203.116 Base-Backbone interact. energy: 4.416 local terms energy: -258.916244 where: bonds (distance) C4'-P energy: -62.336 bonds (distance) P-C4' energy: -50.795 flat angles C4'-P-C4' energy: -62.316 flat angles P-C4'-P energy: -36.508 tors. eta vs tors. theta energy: -46.961 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: 1, replica: 7 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1343.987630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.987630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.387630 (E_RNA) where: Base-Base interactions energy: -829.582 where: short stacking energy: -342.477 Base-Backbone interact. energy: -1.369 local terms energy: -356.435941 where: bonds (distance) C4'-P energy: -66.762 bonds (distance) P-C4' energy: -63.417 flat angles C4'-P-C4' energy: -73.223 flat angles P-C4'-P energy: -51.236 tors. eta vs tors. theta energy: -101.798 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: 2, replica: 4 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -1314.901078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.901078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.501078 (E_RNA) where: Base-Base interactions energy: -810.172 where: short stacking energy: -357.637 Base-Backbone interact. energy: -0.410 local terms energy: -345.918888 where: bonds (distance) C4'-P energy: -52.720 bonds (distance) P-C4' energy: -58.199 flat angles C4'-P-C4' energy: -78.833 flat angles P-C4'-P energy: -50.794 tors. eta vs tors. theta energy: -105.373 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: 3, replica: 5 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -1293.720630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.720630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.320630 (E_RNA) where: Base-Base interactions energy: -787.675 where: short stacking energy: -339.329 Base-Backbone interact. energy: -1.156 local terms energy: -346.489567 where: bonds (distance) C4'-P energy: -54.403 bonds (distance) P-C4' energy: -65.750 flat angles C4'-P-C4' energy: -74.894 flat angles P-C4'-P energy: -47.974 tors. eta vs tors. theta energy: -103.468 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: 3 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -1219.566354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.566354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.166354 (E_RNA) where: Base-Base interactions energy: -726.502 where: short stacking energy: -304.123 Base-Backbone interact. energy: -1.174 local terms energy: -333.490449 where: bonds (distance) C4'-P energy: -53.945 bonds (distance) P-C4' energy: -54.443 flat angles C4'-P-C4' energy: -81.216 flat angles P-C4'-P energy: -52.285 tors. eta vs tors. theta energy: -91.601 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: 10 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -1174.401453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.401453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.201453 (E_RNA) where: Base-Base interactions energy: -734.225 where: short stacking energy: -310.217 Base-Backbone interact. energy: -3.391 local terms energy: -294.585316 where: bonds (distance) C4'-P energy: -46.392 bonds (distance) P-C4' energy: -57.880 flat angles C4'-P-C4' energy: -63.653 flat angles P-C4'-P energy: -39.218 tors. eta vs tors. theta energy: -87.443 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: 6, replica: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -1091.432309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.432309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.832309 (E_RNA) where: Base-Base interactions energy: -629.397 where: short stacking energy: -256.970 Base-Backbone interact. energy: 1.958 local terms energy: -307.393917 where: bonds (distance) C4'-P energy: -58.120 bonds (distance) P-C4' energy: -65.903 flat angles C4'-P-C4' energy: -72.735 flat angles P-C4'-P energy: -39.370 tors. eta vs tors. theta energy: -71.267 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: 8 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -986.537498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.537498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.937498 (E_RNA) where: Base-Base interactions energy: -559.911 where: short stacking energy: -239.489 Base-Backbone interact. energy: -0.325 local terms energy: -278.700832 where: bonds (distance) C4'-P energy: -48.308 bonds (distance) P-C4' energy: -63.017 flat angles C4'-P-C4' energy: -60.520 flat angles P-C4'-P energy: -42.891 tors. eta vs tors. theta energy: -63.965 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: 2 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -958.431425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.431425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.431425 (E_RNA) where: Base-Base interactions energy: -525.267 where: short stacking energy: -228.885 Base-Backbone interact. energy: -0.838 local terms energy: -279.326657 where: bonds (distance) C4'-P energy: -51.651 bonds (distance) P-C4' energy: -64.081 flat angles C4'-P-C4' energy: -58.962 flat angles P-C4'-P energy: -41.890 tors. eta vs tors. theta energy: -62.743 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: 6 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -880.172648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.172648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.772648 (E_RNA) where: Base-Base interactions energy: -505.260 where: short stacking energy: -218.125 Base-Backbone interact. energy: -0.077 local terms energy: -225.435625 where: bonds (distance) C4'-P energy: -52.625 bonds (distance) P-C4' energy: -56.816 flat angles C4'-P-C4' energy: -52.035 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -41.808 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: 59 Temperature: 1.350000 Total energy: -855.419894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.419894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.619894 (E_RNA) where: Base-Base interactions energy: -466.316 where: short stacking energy: -184.377 Base-Backbone interact. energy: -1.702 local terms energy: -241.601475 where: bonds (distance) C4'-P energy: -52.731 bonds (distance) P-C4' energy: -47.983 flat angles C4'-P-C4' energy: -64.924 flat angles P-C4'-P energy: -33.530 tors. eta vs tors. theta energy: -42.433 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: 1, replica: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1349.854871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.854871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.454871 (E_RNA) where: Base-Base interactions energy: -823.187 where: short stacking energy: -354.407 Base-Backbone interact. energy: -1.285 local terms energy: -366.982639 where: bonds (distance) C4'-P energy: -64.013 bonds (distance) P-C4' energy: -64.522 flat angles C4'-P-C4' energy: -77.376 flat angles P-C4'-P energy: -56.731 tors. eta vs tors. theta energy: -104.340 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: 2, replica: 7 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -1304.984234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.984234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.584234 (E_RNA) where: Base-Base interactions energy: -789.332 where: short stacking energy: -324.632 Base-Backbone interact. energy: -2.376 local terms energy: -354.875807 where: bonds (distance) C4'-P energy: -70.637 bonds (distance) P-C4' energy: -65.870 flat angles C4'-P-C4' energy: -71.874 flat angles P-C4'-P energy: -56.184 tors. eta vs tors. theta energy: -90.311 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: 3, replica: 5 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -1297.726564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.726564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.126564 (E_RNA) where: Base-Base interactions energy: -779.263 where: short stacking energy: -332.010 Base-Backbone interact. energy: -2.404 local terms energy: -359.460017 where: bonds (distance) C4'-P energy: -68.628 bonds (distance) P-C4' energy: -63.585 flat angles C4'-P-C4' energy: -77.385 flat angles P-C4'-P energy: -45.929 tors. eta vs tors. theta energy: -103.932 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: 3 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -1223.472539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.472539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.872539 (E_RNA) where: Base-Base interactions energy: -724.477 where: short stacking energy: -315.020 Base-Backbone interact. energy: -1.663 local terms energy: -340.732405 where: bonds (distance) C4'-P energy: -69.771 bonds (distance) P-C4' energy: -56.846 flat angles C4'-P-C4' energy: -71.971 flat angles P-C4'-P energy: -49.240 tors. eta vs tors. theta energy: -92.904 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: 10 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -1161.547782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.547782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.347782 (E_RNA) where: Base-Base interactions energy: -709.324 where: short stacking energy: -286.414 Base-Backbone interact. energy: 0.589 local terms energy: -310.612890 where: bonds (distance) C4'-P energy: -63.831 bonds (distance) P-C4' energy: -51.337 flat angles C4'-P-C4' energy: -69.733 flat angles P-C4'-P energy: -45.408 tors. eta vs tors. theta energy: -80.304 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: 6, replica: 1 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -1071.493658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.493658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.093658 (E_RNA) where: Base-Base interactions energy: -618.375 where: short stacking energy: -270.395 Base-Backbone interact. energy: -2.037 local terms energy: -292.681824 where: bonds (distance) C4'-P energy: -59.246 bonds (distance) P-C4' energy: -61.977 flat angles C4'-P-C4' energy: -60.362 flat angles P-C4'-P energy: -40.665 tors. eta vs tors. theta energy: -70.432 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: 2 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -973.417113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.417113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.817113 (E_RNA) where: Base-Base interactions energy: -554.711 where: short stacking energy: -251.643 Base-Backbone interact. energy: 0.937 local terms energy: -263.042740 where: bonds (distance) C4'-P energy: -60.324 bonds (distance) P-C4' energy: -57.814 flat angles C4'-P-C4' energy: -58.635 flat angles P-C4'-P energy: -35.076 tors. eta vs tors. theta energy: -51.194 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: 8 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -976.852245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.852245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.452245 (E_RNA) where: Base-Base interactions energy: -543.697 where: short stacking energy: -251.379 Base-Backbone interact. energy: -0.496 local terms energy: -283.259494 where: bonds (distance) C4'-P energy: -61.883 bonds (distance) P-C4' energy: -57.832 flat angles C4'-P-C4' energy: -55.942 flat angles P-C4'-P energy: -36.840 tors. eta vs tors. theta energy: -70.763 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -885.128113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.128113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.128113 (E_RNA) where: Base-Base interactions energy: -486.540 where: short stacking energy: -199.540 Base-Backbone interact. energy: -1.522 local terms energy: -244.066426 where: bonds (distance) C4'-P energy: -53.466 bonds (distance) P-C4' energy: -58.327 flat angles C4'-P-C4' energy: -54.987 flat angles P-C4'-P energy: -30.610 tors. eta vs tors. theta energy: -46.677 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: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -829.475719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.475719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.075719 (E_RNA) where: Base-Base interactions energy: -458.774 where: short stacking energy: -190.729 Base-Backbone interact. energy: 1.779 local terms energy: -223.080823 where: bonds (distance) C4'-P energy: -46.332 bonds (distance) P-C4' energy: -43.035 flat angles C4'-P-C4' energy: -53.357 flat angles P-C4'-P energy: -44.570 tors. eta vs tors. theta energy: -35.787 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: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1373.210880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.210880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.810880 (E_RNA) where: Base-Base interactions energy: -833.513 where: short stacking energy: -363.639 Base-Backbone interact. energy: -0.244 local terms energy: -381.053882 where: bonds (distance) C4'-P energy: -69.137 bonds (distance) P-C4' energy: -69.755 flat angles C4'-P-C4' energy: -77.056 flat angles P-C4'-P energy: -53.677 tors. eta vs tors. theta energy: -111.429 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: 2, replica: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -1304.281892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.281892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.681892 (E_RNA) where: Base-Base interactions energy: -790.847 where: short stacking energy: -336.887 Base-Backbone interact. energy: 1.228 local terms energy: -358.063179 where: bonds (distance) C4'-P energy: -69.986 bonds (distance) P-C4' energy: -66.119 flat angles C4'-P-C4' energy: -73.563 flat angles P-C4'-P energy: -45.945 tors. eta vs tors. theta energy: -102.449 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: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -1273.568617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.568617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.768617 (E_RNA) where: Base-Base interactions energy: -774.931 where: short stacking energy: -333.310 Base-Backbone interact. energy: -0.756 local terms energy: -343.081521 where: bonds (distance) C4'-P energy: -65.514 bonds (distance) P-C4' energy: -63.613 flat angles C4'-P-C4' energy: -72.071 flat angles P-C4'-P energy: -41.941 tors. eta vs tors. theta energy: -99.943 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: 3 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -1242.733484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.733484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.133484 (E_RNA) where: Base-Base interactions energy: -755.994 where: short stacking energy: -326.750 Base-Backbone interact. energy: 0.638 local terms energy: -330.777799 where: bonds (distance) C4'-P energy: -58.990 bonds (distance) P-C4' energy: -66.509 flat angles C4'-P-C4' energy: -78.258 flat angles P-C4'-P energy: -39.044 tors. eta vs tors. theta energy: -87.977 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: 10 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -1172.206394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.206394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.406394 (E_RNA) where: Base-Base interactions energy: -720.318 where: short stacking energy: -290.234 Base-Backbone interact. energy: 2.645 local terms energy: -308.733010 where: bonds (distance) C4'-P energy: -52.343 bonds (distance) P-C4' energy: -52.081 flat angles C4'-P-C4' energy: -73.249 flat angles P-C4'-P energy: -51.019 tors. eta vs tors. theta energy: -80.041 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -1079.701562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.701562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.301562 (E_RNA) where: Base-Base interactions energy: -643.620 where: short stacking energy: -263.775 Base-Backbone interact. energy: -2.098 local terms energy: -284.584009 where: bonds (distance) C4'-P energy: -45.441 bonds (distance) P-C4' energy: -62.737 flat angles C4'-P-C4' energy: -69.175 flat angles P-C4'-P energy: -37.325 tors. eta vs tors. theta energy: -69.906 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: 2 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -976.667009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.667009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.667009 (E_RNA) where: Base-Base interactions energy: -535.805 where: short stacking energy: -230.106 Base-Backbone interact. energy: -1.835 local terms energy: -286.026786 where: bonds (distance) C4'-P energy: -56.339 bonds (distance) P-C4' energy: -68.673 flat angles C4'-P-C4' energy: -61.001 flat angles P-C4'-P energy: -44.379 tors. eta vs tors. theta energy: -55.634 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: 6 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -924.211135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.211135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.611135 (E_RNA) where: Base-Base interactions energy: -492.304 where: short stacking energy: -207.854 Base-Backbone interact. energy: -1.883 local terms energy: -273.424389 where: bonds (distance) C4'-P energy: -53.545 bonds (distance) P-C4' energy: -61.535 flat angles C4'-P-C4' energy: -67.774 flat angles P-C4'-P energy: -39.973 tors. eta vs tors. theta energy: -50.598 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: 8 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -907.344018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.344018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.544018 (E_RNA) where: Base-Base interactions energy: -488.466 where: short stacking energy: -207.548 Base-Backbone interact. energy: 0.568 local terms energy: -264.645474 where: bonds (distance) C4'-P energy: -59.688 bonds (distance) P-C4' energy: -56.875 flat angles C4'-P-C4' energy: -63.325 flat angles P-C4'-P energy: -39.183 tors. eta vs tors. theta energy: -45.575 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: 61 Temperature: 1.350000 Total energy: -859.446848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.446848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.846848 (E_RNA) where: Base-Base interactions energy: -487.093 where: short stacking energy: -196.938 Base-Backbone interact. energy: -0.032 local terms energy: -224.720917 where: bonds (distance) C4'-P energy: -51.455 bonds (distance) P-C4' energy: -64.254 flat angles C4'-P-C4' energy: -50.148 flat angles P-C4'-P energy: -31.137 tors. eta vs tors. theta energy: -27.727 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: 1, replica: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1369.858864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.858864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.058864 (E_RNA) where: Base-Base interactions energy: -835.527 where: short stacking energy: -359.317 Base-Backbone interact. energy: -1.578 local terms energy: -377.953985 where: bonds (distance) C4'-P energy: -71.733 bonds (distance) P-C4' energy: -63.789 flat angles C4'-P-C4' energy: -81.035 flat angles P-C4'-P energy: -52.761 tors. eta vs tors. theta energy: -108.635 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: 2, replica: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -1292.424140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.424140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.024140 (E_RNA) where: Base-Base interactions energy: -766.932 where: short stacking energy: -319.771 Base-Backbone interact. energy: -1.237 local terms energy: -365.854312 where: bonds (distance) C4'-P energy: -75.433 bonds (distance) P-C4' energy: -74.452 flat angles C4'-P-C4' energy: -69.865 flat angles P-C4'-P energy: -52.056 tors. eta vs tors. theta energy: -94.049 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: 3, replica: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -1276.048288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.048288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.448288 (E_RNA) where: Base-Base interactions energy: -772.752 where: short stacking energy: -314.948 Base-Backbone interact. energy: 1.456 local terms energy: -348.151798 where: bonds (distance) C4'-P energy: -62.165 bonds (distance) P-C4' energy: -70.337 flat angles C4'-P-C4' energy: -74.584 flat angles P-C4'-P energy: -51.092 tors. eta vs tors. theta energy: -89.973 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: 3 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -1245.043555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.043555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.843555 (E_RNA) where: Base-Base interactions energy: -745.359 where: short stacking energy: -311.970 Base-Backbone interact. energy: -0.597 local terms energy: -347.887692 where: bonds (distance) C4'-P energy: -54.349 bonds (distance) P-C4' energy: -62.936 flat angles C4'-P-C4' energy: -75.698 flat angles P-C4'-P energy: -61.123 tors. eta vs tors. theta energy: -93.782 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: 5, replica: 10 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -1176.886162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.886162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.086162 (E_RNA) where: Base-Base interactions energy: -696.279 where: short stacking energy: -294.417 Base-Backbone interact. energy: -0.538 local terms energy: -343.269347 where: bonds (distance) C4'-P energy: -55.031 bonds (distance) P-C4' energy: -71.179 flat angles C4'-P-C4' energy: -74.405 flat angles P-C4'-P energy: -53.429 tors. eta vs tors. theta energy: -89.225 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -1081.211973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.211973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.611973 (E_RNA) where: Base-Base interactions energy: -632.688 where: short stacking energy: -262.234 Base-Backbone interact. energy: -1.132 local terms energy: -290.791280 where: bonds (distance) C4'-P energy: -71.146 bonds (distance) P-C4' energy: -64.839 flat angles C4'-P-C4' energy: -68.078 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -61.059 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: 2 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -977.291028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.291028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.891028 (E_RNA) where: Base-Base interactions energy: -554.393 where: short stacking energy: -244.988 Base-Backbone interact. energy: -0.435 local terms energy: -264.062940 where: bonds (distance) C4'-P energy: -53.787 bonds (distance) P-C4' energy: -54.843 flat angles C4'-P-C4' energy: -64.757 flat angles P-C4'-P energy: -32.747 tors. eta vs tors. theta energy: -57.928 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: 6 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -881.338943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.338943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.938943 (E_RNA) where: Base-Base interactions energy: -482.989 where: short stacking energy: -203.008 Base-Backbone interact. energy: 1.388 local terms energy: -250.338242 where: bonds (distance) C4'-P energy: -53.507 bonds (distance) P-C4' energy: -59.701 flat angles C4'-P-C4' energy: -59.819 flat angles P-C4'-P energy: -30.557 tors. eta vs tors. theta energy: -46.754 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -869.604353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.604353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.204353 (E_RNA) where: Base-Base interactions energy: -480.405 where: short stacking energy: -218.506 Base-Backbone interact. energy: -1.816 local terms energy: -237.982856 where: bonds (distance) C4'-P energy: -55.947 bonds (distance) P-C4' energy: -52.872 flat angles C4'-P-C4' energy: -51.262 flat angles P-C4'-P energy: -28.864 tors. eta vs tors. theta energy: -49.037 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: 8 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -910.611060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.611060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.011060 (E_RNA) where: Base-Base interactions energy: -501.889 where: short stacking energy: -202.563 Base-Backbone interact. energy: -2.400 local terms energy: -249.722752 where: bonds (distance) C4'-P energy: -54.355 bonds (distance) P-C4' energy: -49.845 flat angles C4'-P-C4' energy: -60.148 flat angles P-C4'-P energy: -41.609 tors. eta vs tors. theta energy: -43.764 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: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1375.576881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.576881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.176881 (E_RNA) where: Base-Base interactions energy: -837.285 where: short stacking energy: -351.497 Base-Backbone interact. energy: -2.313 local terms energy: -377.578531 where: bonds (distance) C4'-P energy: -68.044 bonds (distance) P-C4' energy: -71.814 flat angles C4'-P-C4' energy: -79.352 flat angles P-C4'-P energy: -50.083 tors. eta vs tors. theta energy: -108.285 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: 2, replica: 5 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -1321.495130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.495130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.895130 (E_RNA) where: Base-Base interactions energy: -804.461 where: short stacking energy: -339.059 Base-Backbone interact. energy: -0.619 local terms energy: -359.815044 where: bonds (distance) C4'-P energy: -65.080 bonds (distance) P-C4' energy: -67.974 flat angles C4'-P-C4' energy: -77.362 flat angles P-C4'-P energy: -53.182 tors. eta vs tors. theta energy: -96.217 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: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -1280.006494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.006494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.206494 (E_RNA) where: Base-Base interactions energy: -774.383 where: short stacking energy: -339.869 Base-Backbone interact. energy: -0.040 local terms energy: -350.783816 where: bonds (distance) C4'-P energy: -65.426 bonds (distance) P-C4' energy: -55.548 flat angles C4'-P-C4' energy: -78.916 flat angles P-C4'-P energy: -47.186 tors. eta vs tors. theta energy: -103.707 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: 3 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -1224.965920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.965920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.565920 (E_RNA) where: Base-Base interactions energy: -746.118 where: short stacking energy: -316.747 Base-Backbone interact. energy: 0.413 local terms energy: -320.860874 where: bonds (distance) C4'-P energy: -57.487 bonds (distance) P-C4' energy: -60.802 flat angles C4'-P-C4' energy: -62.591 flat angles P-C4'-P energy: -50.359 tors. eta vs tors. theta energy: -89.622 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: 10 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -1167.724093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.724093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.924093 (E_RNA) where: Base-Base interactions energy: -705.281 where: short stacking energy: -300.957 Base-Backbone interact. energy: -1.237 local terms energy: -315.406044 where: bonds (distance) C4'-P energy: -61.345 bonds (distance) P-C4' energy: -64.650 flat angles C4'-P-C4' energy: -64.546 flat angles P-C4'-P energy: -37.204 tors. eta vs tors. theta energy: -87.662 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -1082.171103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.171103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.571103 (E_RNA) where: Base-Base interactions energy: -616.767 where: short stacking energy: -263.386 Base-Backbone interact. energy: -1.810 local terms energy: -306.994591 where: bonds (distance) C4'-P energy: -56.476 bonds (distance) P-C4' energy: -62.659 flat angles C4'-P-C4' energy: -70.932 flat angles P-C4'-P energy: -44.445 tors. eta vs tors. theta energy: -72.482 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: 2 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -990.786776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.786776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.186776 (E_RNA) where: Base-Base interactions energy: -552.959 where: short stacking energy: -225.620 Base-Backbone interact. energy: -1.263 local terms energy: -279.964062 where: bonds (distance) C4'-P energy: -62.759 bonds (distance) P-C4' energy: -55.147 flat angles C4'-P-C4' energy: -62.469 flat angles P-C4'-P energy: -43.721 tors. eta vs tors. theta energy: -55.868 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: 63 Temperature: 1.250000 Total energy: -914.877040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.877040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.477040 (E_RNA) where: Base-Base interactions energy: -512.059 where: short stacking energy: -222.507 Base-Backbone interact. energy: 2.948 local terms energy: -256.366332 where: bonds (distance) C4'-P energy: -44.717 bonds (distance) P-C4' energy: -55.692 flat angles C4'-P-C4' energy: -59.095 flat angles P-C4'-P energy: -45.229 tors. eta vs tors. theta energy: -51.634 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -859.183864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.183864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.383864 (E_RNA) where: Base-Base interactions energy: -458.507 where: short stacking energy: -197.215 Base-Backbone interact. energy: 0.749 local terms energy: -255.626494 where: bonds (distance) C4'-P energy: -59.297 bonds (distance) P-C4' energy: -54.179 flat angles C4'-P-C4' energy: -66.762 flat angles P-C4'-P energy: -34.524 tors. eta vs tors. theta energy: -40.865 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: 8 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -872.345480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.345480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.345480 (E_RNA) where: Base-Base interactions energy: -482.891 where: short stacking energy: -205.096 Base-Backbone interact. energy: -0.621 local terms energy: -235.833255 where: bonds (distance) C4'-P energy: -54.146 bonds (distance) P-C4' energy: -56.806 flat angles C4'-P-C4' energy: -49.990 flat angles P-C4'-P energy: -32.732 tors. eta vs tors. theta energy: -42.159 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: 1, replica: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1364.276017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.276017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.676017 (E_RNA) where: Base-Base interactions energy: -855.295 where: short stacking energy: -350.716 Base-Backbone interact. energy: 0.307 local terms energy: -352.688311 where: bonds (distance) C4'-P energy: -57.627 bonds (distance) P-C4' energy: -60.142 flat angles C4'-P-C4' energy: -76.092 flat angles P-C4'-P energy: -55.138 tors. eta vs tors. theta energy: -103.689 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: 2, replica: 5 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -1310.526136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.526136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.326136 (E_RNA) where: Base-Base interactions energy: -801.860 where: short stacking energy: -338.194 Base-Backbone interact. energy: -0.663 local terms energy: -356.803100 where: bonds (distance) C4'-P energy: -65.360 bonds (distance) P-C4' energy: -76.060 flat angles C4'-P-C4' energy: -58.227 flat angles P-C4'-P energy: -47.984 tors. eta vs tors. theta energy: -109.172 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: 3, replica: 7 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -1248.741768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.741768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.341768 (E_RNA) where: Base-Base interactions energy: -731.689 where: short stacking energy: -312.718 Base-Backbone interact. energy: -0.999 local terms energy: -357.654121 where: bonds (distance) C4'-P energy: -68.104 bonds (distance) P-C4' energy: -67.084 flat angles C4'-P-C4' energy: -76.597 flat angles P-C4'-P energy: -53.831 tors. eta vs tors. theta energy: -92.038 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: 3 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -1210.787499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.787499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.987499 (E_RNA) where: Base-Base interactions energy: -725.691 where: short stacking energy: -286.901 Base-Backbone interact. energy: -1.418 local terms energy: -328.879316 where: bonds (distance) C4'-P energy: -59.164 bonds (distance) P-C4' energy: -69.838 flat angles C4'-P-C4' energy: -66.970 flat angles P-C4'-P energy: -53.210 tors. eta vs tors. theta energy: -79.697 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: 10 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -1157.887257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.887257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.287257 (E_RNA) where: Base-Base interactions energy: -713.951 where: short stacking energy: -294.539 Base-Backbone interact. energy: 0.946 local terms energy: -306.282155 where: bonds (distance) C4'-P energy: -55.736 bonds (distance) P-C4' energy: -65.832 flat angles C4'-P-C4' energy: -58.526 flat angles P-C4'-P energy: -46.666 tors. eta vs tors. theta energy: -79.522 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: 6, replica: 1 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -1079.337420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.337420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.737420 (E_RNA) where: Base-Base interactions energy: -638.679 where: short stacking energy: -276.127 Base-Backbone interact. energy: -0.663 local terms energy: -283.395550 where: bonds (distance) C4'-P energy: -60.199 bonds (distance) P-C4' energy: -56.135 flat angles C4'-P-C4' energy: -52.131 flat angles P-C4'-P energy: -38.130 tors. eta vs tors. theta energy: -76.800 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: 2 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -990.226026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.226026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.426026 (E_RNA) where: Base-Base interactions energy: -538.298 where: short stacking energy: -222.635 Base-Backbone interact. energy: -0.368 local terms energy: -296.759872 where: bonds (distance) C4'-P energy: -60.832 bonds (distance) P-C4' energy: -62.649 flat angles C4'-P-C4' energy: -72.623 flat angles P-C4'-P energy: -43.852 tors. eta vs tors. theta energy: -56.804 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: 9 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -897.891252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.891252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.691252 (E_RNA) where: Base-Base interactions energy: -504.082 where: short stacking energy: -212.129 Base-Backbone interact. energy: -1.821 local terms energy: -240.788701 where: bonds (distance) C4'-P energy: -57.112 bonds (distance) P-C4' energy: -39.995 flat angles C4'-P-C4' energy: -66.103 flat angles P-C4'-P energy: -42.695 tors. eta vs tors. theta energy: -34.883 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: 8 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -922.072462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.072462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.272462 (E_RNA) where: Base-Base interactions energy: -506.893 where: short stacking energy: -214.367 Base-Backbone interact. energy: 0.906 local terms energy: -261.285682 where: bonds (distance) C4'-P energy: -55.360 bonds (distance) P-C4' energy: -66.718 flat angles C4'-P-C4' energy: -54.907 flat angles P-C4'-P energy: -40.232 tors. eta vs tors. theta energy: -44.068 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: 6 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -842.397451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.397451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.597451 (E_RNA) where: Base-Base interactions energy: -456.453 where: short stacking energy: -194.617 Base-Backbone interact. energy: 1.961 local terms energy: -242.105143 where: bonds (distance) C4'-P energy: -55.565 bonds (distance) P-C4' energy: -54.696 flat angles C4'-P-C4' energy: -42.546 flat angles P-C4'-P energy: -39.844 tors. eta vs tors. theta energy: -49.455 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: 1, replica: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1364.174994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.174994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.174994 (E_RNA) where: Base-Base interactions energy: -840.255 where: short stacking energy: -358.142 Base-Backbone interact. energy: -2.079 local terms energy: -368.841021 where: bonds (distance) C4'-P energy: -66.420 bonds (distance) P-C4' energy: -66.703 flat angles C4'-P-C4' energy: -71.638 flat angles P-C4'-P energy: -54.011 tors. eta vs tors. theta energy: -110.070 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: 2, replica: 5 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -1343.304008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.304008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.504008 (E_RNA) where: Base-Base interactions energy: -815.985 where: short stacking energy: -357.192 Base-Backbone interact. energy: -0.731 local terms energy: -371.787749 where: bonds (distance) C4'-P energy: -63.620 bonds (distance) P-C4' energy: -63.294 flat angles C4'-P-C4' energy: -77.907 flat angles P-C4'-P energy: -53.708 tors. eta vs tors. theta energy: -113.258 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: 65 Temperature: 1.000000 Total energy: -1275.576690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.576690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.976690 (E_RNA) where: Base-Base interactions energy: -760.917 where: short stacking energy: -318.026 Base-Backbone interact. energy: -1.675 local terms energy: -356.384978 where: bonds (distance) C4'-P energy: -67.237 bonds (distance) P-C4' energy: -71.739 flat angles C4'-P-C4' energy: -75.361 flat angles P-C4'-P energy: -50.511 tors. eta vs tors. theta energy: -91.536 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: 3 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -1223.316257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.316257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.516257 (E_RNA) where: Base-Base interactions energy: -754.671 where: short stacking energy: -322.912 Base-Backbone interact. energy: -0.225 local terms energy: -313.620062 where: bonds (distance) C4'-P energy: -49.969 bonds (distance) P-C4' energy: -57.618 flat angles C4'-P-C4' energy: -71.242 flat angles P-C4'-P energy: -48.541 tors. eta vs tors. theta energy: -86.249 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: 10 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -1159.853057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.853057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.653057 (E_RNA) where: Base-Base interactions energy: -704.522 where: short stacking energy: -283.785 Base-Backbone interact. energy: -2.423 local terms energy: -310.707336 where: bonds (distance) C4'-P energy: -58.045 bonds (distance) P-C4' energy: -65.651 flat angles C4'-P-C4' energy: -65.121 flat angles P-C4'-P energy: -46.192 tors. eta vs tors. theta energy: -75.697 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: 6, replica: 1 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -1097.083134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.083134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.883134 (E_RNA) where: Base-Base interactions energy: -650.235 where: short stacking energy: -289.579 Base-Backbone interact. energy: 1.351 local terms energy: -296.999165 where: bonds (distance) C4'-P energy: -57.266 bonds (distance) P-C4' energy: -61.193 flat angles C4'-P-C4' energy: -64.114 flat angles P-C4'-P energy: -41.099 tors. eta vs tors. theta energy: -73.327 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: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -999.807992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.807992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.407992 (E_RNA) where: Base-Base interactions energy: -569.434 where: short stacking energy: -248.961 Base-Backbone interact. energy: -0.115 local terms energy: -280.858541 where: bonds (distance) C4'-P energy: -54.026 bonds (distance) P-C4' energy: -51.505 flat angles C4'-P-C4' energy: -62.158 flat angles P-C4'-P energy: -47.699 tors. eta vs tors. theta energy: -65.470 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: 8 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -964.175087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.175087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.775087 (E_RNA) where: Base-Base interactions energy: -537.560 where: short stacking energy: -234.818 Base-Backbone interact. energy: -2.159 local terms energy: -266.056024 where: bonds (distance) C4'-P energy: -47.774 bonds (distance) P-C4' energy: -57.456 flat angles C4'-P-C4' energy: -62.209 flat angles P-C4'-P energy: -41.728 tors. eta vs tors. theta energy: -56.888 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: 9, replica: 9 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -904.629456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.629456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.029456 (E_RNA) where: Base-Base interactions energy: -520.519 where: short stacking energy: -214.326 Base-Backbone interact. energy: -1.027 local terms energy: -235.483371 where: bonds (distance) C4'-P energy: -50.363 bonds (distance) P-C4' energy: -60.822 flat angles C4'-P-C4' energy: -47.183 flat angles P-C4'-P energy: -28.754 tors. eta vs tors. theta energy: -48.361 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: 6 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -881.278035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.278035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.878035 (E_RNA) where: Base-Base interactions energy: -467.739 where: short stacking energy: -203.959 Base-Backbone interact. energy: -2.403 local terms energy: -252.736560 where: bonds (distance) C4'-P energy: -31.974 bonds (distance) P-C4' energy: -64.843 flat angles C4'-P-C4' energy: -56.634 flat angles P-C4'-P energy: -49.700 tors. eta vs tors. theta energy: -49.586 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: 5 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1368.029097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.029097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.629097 (E_RNA) where: Base-Base interactions energy: -825.933 where: short stacking energy: -364.348 Base-Backbone interact. energy: -2.559 local terms energy: -381.136636 where: bonds (distance) C4'-P energy: -69.423 bonds (distance) P-C4' energy: -72.779 flat angles C4'-P-C4' energy: -74.309 flat angles P-C4'-P energy: -51.522 tors. eta vs tors. theta energy: -113.103 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: 2, replica: 4 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -1334.046186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.046186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.446186 (E_RNA) where: Base-Base interactions energy: -821.278 where: short stacking energy: -338.319 Base-Backbone interact. energy: -0.000 local terms energy: -356.168306 where: bonds (distance) C4'-P energy: -68.254 bonds (distance) P-C4' energy: -58.991 flat angles C4'-P-C4' energy: -81.774 flat angles P-C4'-P energy: -51.006 tors. eta vs tors. theta energy: -96.144 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: 7 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -1276.263012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.263012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.863012 (E_RNA) where: Base-Base interactions energy: -764.563 where: short stacking energy: -331.650 Base-Backbone interact. energy: 0.833 local terms energy: -354.132459 where: bonds (distance) C4'-P energy: -63.849 bonds (distance) P-C4' energy: -65.108 flat angles C4'-P-C4' energy: -77.607 flat angles P-C4'-P energy: -52.920 tors. eta vs tors. theta energy: -94.649 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: 3 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -1185.137654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.137654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.537654 (E_RNA) where: Base-Base interactions energy: -709.880 where: short stacking energy: -304.888 Base-Backbone interact. energy: -1.571 local terms energy: -317.086512 where: bonds (distance) C4'-P energy: -61.512 bonds (distance) P-C4' energy: -48.147 flat angles C4'-P-C4' energy: -75.840 flat angles P-C4'-P energy: -44.520 tors. eta vs tors. theta energy: -87.067 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: 66 Temperature: 1.100000 Total energy: -1119.597017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.597017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.197017 (E_RNA) where: Base-Base interactions energy: -668.371 where: short stacking energy: -299.286 Base-Backbone interact. energy: -0.190 local terms energy: -292.635459 where: bonds (distance) C4'-P energy: -63.762 bonds (distance) P-C4' energy: -53.868 flat angles C4'-P-C4' energy: -56.462 flat angles P-C4'-P energy: -47.571 tors. eta vs tors. theta energy: -70.972 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: 66 Temperature: 1.150000 Total energy: -1134.766683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.766683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.966683 (E_RNA) where: Base-Base interactions energy: -705.190 where: short stacking energy: -283.117 Base-Backbone interact. energy: -1.626 local terms energy: -282.150582 where: bonds (distance) C4'-P energy: -54.013 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -62.124 flat angles P-C4'-P energy: -43.225 tors. eta vs tors. theta energy: -75.551 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: 8 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -1012.519147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.519147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.719147 (E_RNA) where: Base-Base interactions energy: -601.238 where: short stacking energy: -256.487 Base-Backbone interact. energy: -1.003 local terms energy: -255.477724 where: bonds (distance) C4'-P energy: -56.838 bonds (distance) P-C4' energy: -56.882 flat angles C4'-P-C4' energy: -46.479 flat angles P-C4'-P energy: -29.820 tors. eta vs tors. theta energy: -65.458 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: 2 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -988.295286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.295286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.695286 (E_RNA) where: Base-Base interactions energy: -531.492 where: short stacking energy: -232.577 Base-Backbone interact. energy: -0.552 local terms energy: -299.651935 where: bonds (distance) C4'-P energy: -59.348 bonds (distance) P-C4' energy: -65.004 flat angles C4'-P-C4' energy: -71.801 flat angles P-C4'-P energy: -44.918 tors. eta vs tors. theta energy: -58.581 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: 6 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -881.686808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.686808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.286808 (E_RNA) where: Base-Base interactions energy: -461.560 where: short stacking energy: -196.431 Base-Backbone interact. energy: -2.144 local terms energy: -259.582869 where: bonds (distance) C4'-P energy: -55.350 bonds (distance) P-C4' energy: -70.357 flat angles C4'-P-C4' energy: -44.177 flat angles P-C4'-P energy: -39.529 tors. eta vs tors. theta energy: -50.170 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: 66 Temperature: 1.350000 Total energy: -859.438970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.438970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.838970 (E_RNA) where: Base-Base interactions energy: -479.195 where: short stacking energy: -193.318 Base-Backbone interact. energy: 2.257 local terms energy: -243.901132 where: bonds (distance) C4'-P energy: -59.054 bonds (distance) P-C4' energy: -56.315 flat angles C4'-P-C4' energy: -58.742 flat angles P-C4'-P energy: -35.054 tors. eta vs tors. theta energy: -34.736 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: 1, replica: 5 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -1350.291651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.291651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.491651 (E_RNA) where: Base-Base interactions energy: -827.603 where: short stacking energy: -359.634 Base-Backbone interact. energy: 0.394 local terms energy: -368.282327 where: bonds (distance) C4'-P energy: -66.400 bonds (distance) P-C4' energy: -61.550 flat angles C4'-P-C4' energy: -87.201 flat angles P-C4'-P energy: -51.173 tors. eta vs tors. theta energy: -101.959 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: 2, replica: 4 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -1351.861384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.861384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.461384 (E_RNA) where: Base-Base interactions energy: -831.074 where: short stacking energy: -357.109 Base-Backbone interact. energy: -1.631 local terms energy: -360.756591 where: bonds (distance) C4'-P energy: -61.063 bonds (distance) P-C4' energy: -68.631 flat angles C4'-P-C4' energy: -75.850 flat angles P-C4'-P energy: -51.395 tors. eta vs tors. theta energy: -103.817 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: 3, replica: 7 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -1290.122542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.122542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.922542 (E_RNA) where: Base-Base interactions energy: -796.299 where: short stacking energy: -358.593 Base-Backbone interact. energy: -0.458 local terms energy: -342.164640 where: bonds (distance) C4'-P energy: -50.205 bonds (distance) P-C4' energy: -71.727 flat angles C4'-P-C4' energy: -73.631 flat angles P-C4'-P energy: -45.041 tors. eta vs tors. theta energy: -101.560 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: 3 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -1223.990849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.990849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.990849 (E_RNA) where: Base-Base interactions energy: -746.328 where: short stacking energy: -313.374 Base-Backbone interact. energy: -2.182 local terms energy: -322.481461 where: bonds (distance) C4'-P energy: -59.950 bonds (distance) P-C4' energy: -65.119 flat angles C4'-P-C4' energy: -67.743 flat angles P-C4'-P energy: -43.637 tors. eta vs tors. theta energy: -86.032 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: 67 Temperature: 1.100000 Total energy: -1132.339175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.339175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.939175 (E_RNA) where: Base-Base interactions energy: -681.482 where: short stacking energy: -296.106 Base-Backbone interact. energy: -0.490 local terms energy: -291.967409 where: bonds (distance) C4'-P energy: -64.362 bonds (distance) P-C4' energy: -57.265 flat angles C4'-P-C4' energy: -63.699 flat angles P-C4'-P energy: -38.322 tors. eta vs tors. theta energy: -68.319 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: 67 Temperature: 1.150000 Total energy: -1076.506661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.506661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.906661 (E_RNA) where: Base-Base interactions energy: -643.067 where: short stacking energy: -266.417 Base-Backbone interact. energy: -1.435 local terms energy: -284.405159 where: bonds (distance) C4'-P energy: -56.304 bonds (distance) P-C4' energy: -58.964 flat angles C4'-P-C4' energy: -66.452 flat angles P-C4'-P energy: -38.137 tors. eta vs tors. theta energy: -64.548 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: 8 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -1017.371008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.371008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.971008 (E_RNA) where: Base-Base interactions energy: -603.190 where: short stacking energy: -254.288 Base-Backbone interact. energy: -0.946 local terms energy: -254.835015 where: bonds (distance) C4'-P energy: -49.964 bonds (distance) P-C4' energy: -54.420 flat angles C4'-P-C4' energy: -57.835 flat angles P-C4'-P energy: -29.472 tors. eta vs tors. theta energy: -63.144 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: 8, replica: 6 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -916.615056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.615056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.215056 (E_RNA) where: Base-Base interactions energy: -489.901 where: short stacking energy: -206.866 Base-Backbone interact. energy: -0.859 local terms energy: -267.455251 where: bonds (distance) C4'-P energy: -54.184 bonds (distance) P-C4' energy: -67.782 flat angles C4'-P-C4' energy: -56.670 flat angles P-C4'-P energy: -41.552 tors. eta vs tors. theta energy: -47.267 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: 9, replica: 2 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -922.502503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.502503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.902503 (E_RNA) where: Base-Base interactions energy: -514.578 where: short stacking energy: -236.945 Base-Backbone interact. energy: 3.326 local terms energy: -263.649629 where: bonds (distance) C4'-P energy: -59.934 bonds (distance) P-C4' energy: -56.753 flat angles C4'-P-C4' energy: -54.682 flat angles P-C4'-P energy: -40.628 tors. eta vs tors. theta energy: -51.653 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: 67 Temperature: 1.350000 Total energy: -840.951321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.951321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.951321 (E_RNA) where: Base-Base interactions energy: -461.252 where: short stacking energy: -203.944 Base-Backbone interact. energy: 1.014 local terms energy: -236.713868 where: bonds (distance) C4'-P energy: -50.109 bonds (distance) P-C4' energy: -52.697 flat angles C4'-P-C4' energy: -64.385 flat angles P-C4'-P energy: -29.980 tors. eta vs tors. theta energy: -39.544 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: 1, replica: 4 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1402.367240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.367240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.767240 (E_RNA) where: Base-Base interactions energy: -858.220 where: short stacking energy: -355.429 Base-Backbone interact. energy: 0.354 local terms energy: -387.900774 where: bonds (distance) C4'-P energy: -68.483 bonds (distance) P-C4' energy: -68.241 flat angles C4'-P-C4' energy: -86.113 flat angles P-C4'-P energy: -53.701 tors. eta vs tors. theta energy: -111.364 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: 2, replica: 5 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -1327.338613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.338613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.938613 (E_RNA) where: Base-Base interactions energy: -811.543 where: short stacking energy: -356.510 Base-Backbone interact. energy: -1.023 local terms energy: -356.372264 where: bonds (distance) C4'-P energy: -55.532 bonds (distance) P-C4' energy: -70.199 flat angles C4'-P-C4' energy: -78.627 flat angles P-C4'-P energy: -49.587 tors. eta vs tors. theta energy: -102.428 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: 3, replica: 7 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -1290.323674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.323674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.923674 (E_RNA) where: Base-Base interactions energy: -778.514 where: short stacking energy: -332.681 Base-Backbone interact. energy: -1.180 local terms energy: -352.230148 where: bonds (distance) C4'-P energy: -66.004 bonds (distance) P-C4' energy: -61.431 flat angles C4'-P-C4' energy: -76.657 flat angles P-C4'-P energy: -51.085 tors. eta vs tors. theta energy: -97.054 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: 3 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -1230.258142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.258142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.458142 (E_RNA) where: Base-Base interactions energy: -734.515 where: short stacking energy: -330.766 Base-Backbone interact. energy: -1.733 local terms energy: -339.210138 where: bonds (distance) C4'-P energy: -67.874 bonds (distance) P-C4' energy: -67.734 flat angles C4'-P-C4' energy: -73.886 flat angles P-C4'-P energy: -41.773 tors. eta vs tors. theta energy: -87.943 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: 68 Temperature: 1.100000 Total energy: -1190.424945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.424945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.824945 (E_RNA) where: Base-Base interactions energy: -716.369 where: short stacking energy: -317.500 Base-Backbone interact. energy: -0.422 local terms energy: -317.034184 where: bonds (distance) C4'-P energy: -53.958 bonds (distance) P-C4' energy: -41.781 flat angles C4'-P-C4' energy: -74.687 flat angles P-C4'-P energy: -52.119 tors. eta vs tors. theta energy: -94.490 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: 68 Temperature: 1.150000 Total energy: -1103.142629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.142629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.342629 (E_RNA) where: Base-Base interactions energy: -671.215 where: short stacking energy: -269.615 Base-Backbone interact. energy: 0.121 local terms energy: -295.247845 where: bonds (distance) C4'-P energy: -57.039 bonds (distance) P-C4' energy: -65.613 flat angles C4'-P-C4' energy: -64.518 flat angles P-C4'-P energy: -36.435 tors. eta vs tors. theta energy: -71.643 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -989.151274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.151274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.751274 (E_RNA) where: Base-Base interactions energy: -585.901 where: short stacking energy: -235.352 Base-Backbone interact. energy: -1.250 local terms energy: -243.601182 where: bonds (distance) C4'-P energy: -55.552 bonds (distance) P-C4' energy: -55.741 flat angles C4'-P-C4' energy: -46.038 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -59.259 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: 6 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -921.591637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.591637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.191637 (E_RNA) where: Base-Base interactions energy: -517.056 where: short stacking energy: -219.665 Base-Backbone interact. energy: -0.597 local terms energy: -245.539482 where: bonds (distance) C4'-P energy: -53.326 bonds (distance) P-C4' energy: -54.994 flat angles C4'-P-C4' energy: -52.184 flat angles P-C4'-P energy: -32.807 tors. eta vs tors. theta energy: -52.229 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: 9, replica: 2 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -922.127897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.127897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.927897 (E_RNA) where: Base-Base interactions energy: -520.682 where: short stacking energy: -219.828 Base-Backbone interact. energy: -0.879 local terms energy: -249.366331 where: bonds (distance) C4'-P energy: -48.993 bonds (distance) P-C4' energy: -55.599 flat angles C4'-P-C4' energy: -62.360 flat angles P-C4'-P energy: -38.994 tors. eta vs tors. theta energy: -43.421 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: 10, replica: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -855.166245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.166245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.366245 (E_RNA) where: Base-Base interactions energy: -468.290 where: short stacking energy: -194.728 Base-Backbone interact. energy: -0.252 local terms energy: -240.824718 where: bonds (distance) C4'-P energy: -49.770 bonds (distance) P-C4' energy: -52.239 flat angles C4'-P-C4' energy: -50.153 flat angles P-C4'-P energy: -38.168 tors. eta vs tors. theta energy: -50.495 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: 1, replica: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -1394.427482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.427482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.027482 (E_RNA) where: Base-Base interactions energy: -858.623 where: short stacking energy: -357.737 Base-Backbone interact. energy: 1.084 local terms energy: -378.489055 where: bonds (distance) C4'-P energy: -60.933 bonds (distance) P-C4' energy: -69.949 flat angles C4'-P-C4' energy: -84.687 flat angles P-C4'-P energy: -53.688 tors. eta vs tors. theta energy: -109.232 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: 2, replica: 5 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -1320.590220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.590220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.190220 (E_RNA) where: Base-Base interactions energy: -801.667 where: short stacking energy: -347.581 Base-Backbone interact. energy: -0.871 local terms energy: -359.651528 where: bonds (distance) C4'-P energy: -67.789 bonds (distance) P-C4' energy: -70.789 flat angles C4'-P-C4' energy: -72.271 flat angles P-C4'-P energy: -45.179 tors. eta vs tors. theta energy: -103.623 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: 3, replica: 7 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -1271.455757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.455757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.055757 (E_RNA) where: Base-Base interactions energy: -772.440 where: short stacking energy: -322.231 Base-Backbone interact. energy: -0.847 local terms energy: -339.769467 where: bonds (distance) C4'-P energy: -58.191 bonds (distance) P-C4' energy: -71.393 flat angles C4'-P-C4' energy: -73.630 flat angles P-C4'-P energy: -42.341 tors. eta vs tors. theta energy: -94.214 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: 3 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -1256.740167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.740167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.940167 (E_RNA) where: Base-Base interactions energy: -751.452 where: short stacking energy: -323.782 Base-Backbone interact. energy: -1.343 local terms energy: -349.144803 where: bonds (distance) C4'-P energy: -58.584 bonds (distance) P-C4' energy: -64.787 flat angles C4'-P-C4' energy: -76.767 flat angles P-C4'-P energy: -55.081 tors. eta vs tors. theta energy: -93.925 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: 69 Temperature: 1.100000 Total energy: -1172.055048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.055048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.655048 (E_RNA) where: Base-Base interactions energy: -680.404 where: short stacking energy: -305.186 Base-Backbone interact. energy: 2.552 local terms energy: -335.802260 where: bonds (distance) C4'-P energy: -65.719 bonds (distance) P-C4' energy: -66.637 flat angles C4'-P-C4' energy: -71.522 flat angles P-C4'-P energy: -46.870 tors. eta vs tors. theta energy: -85.053 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: 69 Temperature: 1.150000 Total energy: -1118.685880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.685880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.485880 (E_RNA) where: Base-Base interactions energy: -668.884 where: short stacking energy: -272.952 Base-Backbone interact. energy: -2.364 local terms energy: -305.238744 where: bonds (distance) C4'-P energy: -61.482 bonds (distance) P-C4' energy: -60.923 flat angles C4'-P-C4' energy: -61.882 flat angles P-C4'-P energy: -41.678 tors. eta vs tors. theta energy: -79.274 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: 7, replica: 8 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -986.226109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.226109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.626109 (E_RNA) where: Base-Base interactions energy: -544.999 where: short stacking energy: -234.273 Base-Backbone interact. energy: -1.681 local terms energy: -282.946201 where: bonds (distance) C4'-P energy: -60.609 bonds (distance) P-C4' energy: -60.656 flat angles C4'-P-C4' energy: -64.590 flat angles P-C4'-P energy: -42.866 tors. eta vs tors. theta energy: -54.225 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: 2 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -944.139318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.139318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.139318 (E_RNA) where: Base-Base interactions energy: -526.926 where: short stacking energy: -228.160 Base-Backbone interact. energy: -0.476 local terms energy: -263.736941 where: bonds (distance) C4'-P energy: -52.291 bonds (distance) P-C4' energy: -54.906 flat angles C4'-P-C4' energy: -61.784 flat angles P-C4'-P energy: -41.163 tors. eta vs tors. theta energy: -53.592 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: 6 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -933.251828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.251828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.851828 (E_RNA) where: Base-Base interactions energy: -520.314 where: short stacking energy: -235.198 Base-Backbone interact. energy: 0.953 local terms energy: -255.491219 where: bonds (distance) C4'-P energy: -53.623 bonds (distance) P-C4' energy: -55.000 flat angles C4'-P-C4' energy: -67.446 flat angles P-C4'-P energy: -34.215 tors. eta vs tors. theta energy: -45.206 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: 69 Temperature: 1.350000 Total energy: -865.169985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.169985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.169985 (E_RNA) where: Base-Base interactions energy: -464.977 where: short stacking energy: -193.448 Base-Backbone interact. energy: 2.918 local terms energy: -259.110658 where: bonds (distance) C4'-P energy: -56.235 bonds (distance) P-C4' energy: -50.017 flat angles C4'-P-C4' energy: -61.715 flat angles P-C4'-P energy: -46.975 tors. eta vs tors. theta energy: -44.170 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: 1, replica: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1387.393816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.393816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.993816 (E_RNA) where: Base-Base interactions energy: -839.454 where: short stacking energy: -358.169 Base-Backbone interact. energy: -3.533 local terms energy: -386.006922 where: bonds (distance) C4'-P energy: -71.059 bonds (distance) P-C4' energy: -74.737 flat angles C4'-P-C4' energy: -76.773 flat angles P-C4'-P energy: -53.875 tors. eta vs tors. theta energy: -109.562 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: 2, replica: 5 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -1330.062968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.062968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.462968 (E_RNA) where: Base-Base interactions energy: -803.954 where: short stacking energy: -338.495 Base-Backbone interact. energy: -0.306 local terms energy: -369.203182 where: bonds (distance) C4'-P energy: -64.142 bonds (distance) P-C4' energy: -70.627 flat angles C4'-P-C4' energy: -76.373 flat angles P-C4'-P energy: -46.896 tors. eta vs tors. theta energy: -111.164 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: 7 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -1283.293381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.293381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.693381 (E_RNA) where: Base-Base interactions energy: -772.901 where: short stacking energy: -328.588 Base-Backbone interact. energy: -1.612 local terms energy: -352.180653 where: bonds (distance) C4'-P energy: -69.163 bonds (distance) P-C4' energy: -68.912 flat angles C4'-P-C4' energy: -75.027 flat angles P-C4'-P energy: -45.285 tors. eta vs tors. theta energy: -93.793 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: 3 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -1245.952012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.952012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.352012 (E_RNA) where: Base-Base interactions energy: -743.885 where: short stacking energy: -317.772 Base-Backbone interact. energy: -0.903 local terms energy: -344.564902 where: bonds (distance) C4'-P energy: -63.233 bonds (distance) P-C4' energy: -63.740 flat angles C4'-P-C4' energy: -74.203 flat angles P-C4'-P energy: -49.265 tors. eta vs tors. theta energy: -94.125 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: 70 Temperature: 1.100000 Total energy: -1161.366792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.366792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.766792 (E_RNA) where: Base-Base interactions energy: -690.283 where: short stacking energy: -300.233 Base-Backbone interact. energy: -0.971 local terms energy: -313.512877 where: bonds (distance) C4'-P energy: -56.563 bonds (distance) P-C4' energy: -62.173 flat angles C4'-P-C4' energy: -63.883 flat angles P-C4'-P energy: -49.210 tors. eta vs tors. theta energy: -81.683 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: 70 Temperature: 1.150000 Total energy: -1096.156626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.156626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.556626 (E_RNA) where: Base-Base interactions energy: -659.791 where: short stacking energy: -271.562 Base-Backbone interact. energy: -0.049 local terms energy: -288.715989 where: bonds (distance) C4'-P energy: -46.600 bonds (distance) P-C4' energy: -46.772 flat angles C4'-P-C4' energy: -79.183 flat angles P-C4'-P energy: -41.504 tors. eta vs tors. theta energy: -74.657 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: 8 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -964.603570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.603570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.203570 (E_RNA) where: Base-Base interactions energy: -527.049 where: short stacking energy: -219.885 Base-Backbone interact. energy: -1.680 local terms energy: -286.473957 where: bonds (distance) C4'-P energy: -55.538 bonds (distance) P-C4' energy: -60.601 flat angles C4'-P-C4' energy: -61.288 flat angles P-C4'-P energy: -54.165 tors. eta vs tors. theta energy: -54.882 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: 2 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -975.047449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.047449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.047449 (E_RNA) where: Base-Base interactions energy: -549.964 where: short stacking energy: -240.870 Base-Backbone interact. energy: 1.597 local terms energy: -273.680496 where: bonds (distance) C4'-P energy: -55.250 bonds (distance) P-C4' energy: -62.570 flat angles C4'-P-C4' energy: -67.348 flat angles P-C4'-P energy: -35.420 tors. eta vs tors. theta energy: -53.093 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: 9 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -876.617429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.617429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.817429 (E_RNA) where: Base-Base interactions energy: -487.858 where: short stacking energy: -195.253 Base-Backbone interact. energy: -0.536 local terms energy: -242.423757 where: bonds (distance) C4'-P energy: -52.216 bonds (distance) P-C4' energy: -62.956 flat angles C4'-P-C4' energy: -48.875 flat angles P-C4'-P energy: -29.776 tors. eta vs tors. theta energy: -48.600 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: 6 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -884.440708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.440708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.240708 (E_RNA) where: Base-Base interactions energy: -501.442 where: short stacking energy: -203.169 Base-Backbone interact. energy: -1.008 local terms energy: -230.790746 where: bonds (distance) C4'-P energy: -46.165 bonds (distance) P-C4' energy: -49.102 flat angles C4'-P-C4' energy: -61.939 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -47.112 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: 1, replica: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -1390.834157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.834157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.234157 (E_RNA) where: Base-Base interactions energy: -847.987 where: short stacking energy: -350.466 Base-Backbone interact. energy: -1.372 local terms energy: -384.875422 where: bonds (distance) C4'-P energy: -72.445 bonds (distance) P-C4' energy: -73.292 flat angles C4'-P-C4' energy: -77.005 flat angles P-C4'-P energy: -55.779 tors. eta vs tors. theta energy: -106.355 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: 2, replica: 5 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -1349.277538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.277538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.877538 (E_RNA) where: Base-Base interactions energy: -809.945 where: short stacking energy: -342.065 Base-Backbone interact. energy: 1.371 local terms energy: -382.303290 where: bonds (distance) C4'-P energy: -74.299 bonds (distance) P-C4' energy: -77.264 flat angles C4'-P-C4' energy: -77.028 flat angles P-C4'-P energy: -55.896 tors. eta vs tors. theta energy: -97.816 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: 3, replica: 7 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -1278.096477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.096477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.696477 (E_RNA) where: Base-Base interactions energy: -761.520 where: short stacking energy: -336.619 Base-Backbone interact. energy: 0.398 local terms energy: -358.574415 where: bonds (distance) C4'-P energy: -60.855 bonds (distance) P-C4' energy: -66.146 flat angles C4'-P-C4' energy: -74.508 flat angles P-C4'-P energy: -53.046 tors. eta vs tors. theta energy: -104.019 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: 3 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -1264.297006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.297006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.897006 (E_RNA) where: Base-Base interactions energy: -768.375 where: short stacking energy: -324.242 Base-Backbone interact. energy: 0.108 local terms energy: -337.630384 where: bonds (distance) C4'-P energy: -61.711 bonds (distance) P-C4' energy: -54.482 flat angles C4'-P-C4' energy: -75.729 flat angles P-C4'-P energy: -55.185 tors. eta vs tors. theta energy: -90.523 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: 71 Temperature: 1.100000 Total energy: -1175.933778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.933778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.133778 (E_RNA) where: Base-Base interactions energy: -698.137 where: short stacking energy: -293.507 Base-Backbone interact. energy: -1.036 local terms energy: -321.961417 where: bonds (distance) C4'-P energy: -63.218 bonds (distance) P-C4' energy: -59.185 flat angles C4'-P-C4' energy: -71.794 flat angles P-C4'-P energy: -49.044 tors. eta vs tors. theta energy: -78.720 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: 71 Temperature: 1.150000 Total energy: -1119.189004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.189004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.989004 (E_RNA) where: Base-Base interactions energy: -674.390 where: short stacking energy: -271.762 Base-Backbone interact. energy: -0.305 local terms energy: -302.294657 where: bonds (distance) C4'-P energy: -55.811 bonds (distance) P-C4' energy: -55.892 flat angles C4'-P-C4' energy: -78.387 flat angles P-C4'-P energy: -32.635 tors. eta vs tors. theta energy: -79.569 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: 7, replica: 8 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -978.661036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.661036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.661036 (E_RNA) where: Base-Base interactions energy: -538.378 where: short stacking energy: -239.995 Base-Backbone interact. energy: -1.182 local terms energy: -286.100924 where: bonds (distance) C4'-P energy: -67.042 bonds (distance) P-C4' energy: -65.162 flat angles C4'-P-C4' energy: -60.606 flat angles P-C4'-P energy: -37.539 tors. eta vs tors. theta energy: -55.752 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: 9 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -955.056087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.056087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.656087 (E_RNA) where: Base-Base interactions energy: -552.129 where: short stacking energy: -221.652 Base-Backbone interact. energy: -0.680 local terms energy: -252.847100 where: bonds (distance) C4'-P energy: -57.388 bonds (distance) P-C4' energy: -53.045 flat angles C4'-P-C4' energy: -52.239 flat angles P-C4'-P energy: -35.546 tors. eta vs tors. theta energy: -54.629 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -938.506371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.506371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.706371 (E_RNA) where: Base-Base interactions energy: -519.150 where: short stacking energy: -221.984 Base-Backbone interact. energy: -1.202 local terms energy: -263.354225 where: bonds (distance) C4'-P energy: -57.265 bonds (distance) P-C4' energy: -51.252 flat angles C4'-P-C4' energy: -61.169 flat angles P-C4'-P energy: -43.512 tors. eta vs tors. theta energy: -50.157 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: 6 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -916.147435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.147435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.347435 (E_RNA) where: Base-Base interactions energy: -512.707 where: short stacking energy: -220.167 Base-Backbone interact. energy: -2.633 local terms energy: -246.007904 where: bonds (distance) C4'-P energy: -50.172 bonds (distance) P-C4' energy: -50.982 flat angles C4'-P-C4' energy: -62.012 flat angles P-C4'-P energy: -34.567 tors. eta vs tors. theta energy: -48.276 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: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -1386.430284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.430284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.830284 (E_RNA) where: Base-Base interactions energy: -855.115 where: short stacking energy: -366.427 Base-Backbone interact. energy: -0.171 local terms energy: -374.543855 where: bonds (distance) C4'-P energy: -62.727 bonds (distance) P-C4' energy: -70.816 flat angles C4'-P-C4' energy: -82.156 flat angles P-C4'-P energy: -53.258 tors. eta vs tors. theta energy: -105.586 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: 2, replica: 5 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -1372.881877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.881877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.281877 (E_RNA) where: Base-Base interactions energy: -841.177 where: short stacking energy: -367.366 Base-Backbone interact. energy: -1.231 local terms energy: -373.873411 where: bonds (distance) C4'-P energy: -67.712 bonds (distance) P-C4' energy: -63.392 flat angles C4'-P-C4' energy: -75.760 flat angles P-C4'-P energy: -58.022 tors. eta vs tors. theta energy: -108.986 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: 3 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -1295.879680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.879680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.279680 (E_RNA) where: Base-Base interactions energy: -790.006 where: short stacking energy: -329.550 Base-Backbone interact. energy: -2.055 local terms energy: -347.218323 where: bonds (distance) C4'-P energy: -61.020 bonds (distance) P-C4' energy: -67.817 flat angles C4'-P-C4' energy: -79.344 flat angles P-C4'-P energy: -47.171 tors. eta vs tors. theta energy: -91.867 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: 7 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -1239.785413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.785413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.185413 (E_RNA) where: Base-Base interactions energy: -748.703 where: short stacking energy: -289.288 Base-Backbone interact. energy: -2.208 local terms energy: -332.274261 where: bonds (distance) C4'-P energy: -72.302 bonds (distance) P-C4' energy: -62.430 flat angles C4'-P-C4' energy: -65.476 flat angles P-C4'-P energy: -47.785 tors. eta vs tors. theta energy: -84.282 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: 10 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -1119.057275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.057275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.657275 (E_RNA) where: Base-Base interactions energy: -669.311 where: short stacking energy: -297.594 Base-Backbone interact. energy: -1.736 local terms energy: -307.610684 where: bonds (distance) C4'-P energy: -62.199 bonds (distance) P-C4' energy: -60.667 flat angles C4'-P-C4' energy: -63.021 flat angles P-C4'-P energy: -41.858 tors. eta vs tors. theta energy: -79.866 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: 6, replica: 1 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -1170.654860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.654860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.054860 (E_RNA) where: Base-Base interactions energy: -700.722 where: short stacking energy: -285.177 Base-Backbone interact. energy: -0.739 local terms energy: -312.593868 where: bonds (distance) C4'-P energy: -63.761 bonds (distance) P-C4' energy: -65.526 flat angles C4'-P-C4' energy: -57.016 flat angles P-C4'-P energy: -44.020 tors. eta vs tors. theta energy: -82.270 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: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -985.724755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.724755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.124755 (E_RNA) where: Base-Base interactions energy: -555.003 where: short stacking energy: -244.432 Base-Backbone interact. energy: 0.506 local terms energy: -274.627160 where: bonds (distance) C4'-P energy: -55.798 bonds (distance) P-C4' energy: -53.892 flat angles C4'-P-C4' energy: -67.882 flat angles P-C4'-P energy: -35.889 tors. eta vs tors. theta energy: -61.167 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: 72 Temperature: 1.250000 Total energy: -920.831651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.831651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.231651 (E_RNA) where: Base-Base interactions energy: -518.008 where: short stacking energy: -203.488 Base-Backbone interact. energy: 1.708 local terms energy: -247.931198 where: bonds (distance) C4'-P energy: -65.050 bonds (distance) P-C4' energy: -54.049 flat angles C4'-P-C4' energy: -42.198 flat angles P-C4'-P energy: -41.379 tors. eta vs tors. theta energy: -45.255 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: 6 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -912.443426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.443426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.243426 (E_RNA) where: Base-Base interactions energy: -508.984 where: short stacking energy: -202.894 Base-Backbone interact. energy: 7.285 local terms energy: -259.544381 where: bonds (distance) C4'-P energy: -58.853 bonds (distance) P-C4' energy: -58.743 flat angles C4'-P-C4' energy: -49.405 flat angles P-C4'-P energy: -48.274 tors. eta vs tors. theta energy: -44.269 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: 10, replica: 2 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -912.151516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.151516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.551516 (E_RNA) where: Base-Base interactions energy: -503.537 where: short stacking energy: -212.821 Base-Backbone interact. energy: -1.467 local terms energy: -250.548103 where: bonds (distance) C4'-P energy: -35.840 bonds (distance) P-C4' energy: -59.970 flat angles C4'-P-C4' energy: -65.197 flat angles P-C4'-P energy: -44.328 tors. eta vs tors. theta energy: -45.212 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: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1389.331558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.331558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.531558 (E_RNA) where: Base-Base interactions energy: -871.132 where: short stacking energy: -364.627 Base-Backbone interact. energy: 0.287 local terms energy: -363.686141 where: bonds (distance) C4'-P energy: -65.733 bonds (distance) P-C4' energy: -66.779 flat angles C4'-P-C4' energy: -79.624 flat angles P-C4'-P energy: -48.579 tors. eta vs tors. theta energy: -102.971 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: 2, replica: 5 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -1373.225911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.225911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.625911 (E_RNA) where: Base-Base interactions energy: -860.759 where: short stacking energy: -346.572 Base-Backbone interact. energy: 0.984 local terms energy: -356.850926 where: bonds (distance) C4'-P energy: -70.813 bonds (distance) P-C4' energy: -69.057 flat angles C4'-P-C4' energy: -72.056 flat angles P-C4'-P energy: -40.957 tors. eta vs tors. theta energy: -103.968 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: 3 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -1296.702522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.702522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.102522 (E_RNA) where: Base-Base interactions energy: -776.065 where: short stacking energy: -328.516 Base-Backbone interact. energy: -0.956 local terms energy: -363.081828 where: bonds (distance) C4'-P energy: -73.214 bonds (distance) P-C4' energy: -65.460 flat angles C4'-P-C4' energy: -72.206 flat angles P-C4'-P energy: -53.369 tors. eta vs tors. theta energy: -98.833 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: 7 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -1206.192216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.192216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.592216 (E_RNA) where: Base-Base interactions energy: -730.626 where: short stacking energy: -301.651 Base-Backbone interact. energy: 2.097 local terms energy: -321.063196 where: bonds (distance) C4'-P energy: -59.425 bonds (distance) P-C4' energy: -61.898 flat angles C4'-P-C4' energy: -68.812 flat angles P-C4'-P energy: -41.029 tors. eta vs tors. theta energy: -89.899 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: 10 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -1114.944770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.944770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.344770 (E_RNA) where: Base-Base interactions energy: -659.037 where: short stacking energy: -295.356 Base-Backbone interact. energy: -0.935 local terms energy: -307.372742 where: bonds (distance) C4'-P energy: -54.157 bonds (distance) P-C4' energy: -65.370 flat angles C4'-P-C4' energy: -71.547 flat angles P-C4'-P energy: -40.712 tors. eta vs tors. theta energy: -75.587 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: 1 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -1154.319191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.319191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.919191 (E_RNA) where: Base-Base interactions energy: -697.976 where: short stacking energy: -300.631 Base-Backbone interact. energy: 2.551 local terms energy: -309.494621 where: bonds (distance) C4'-P energy: -65.211 bonds (distance) P-C4' energy: -54.966 flat angles C4'-P-C4' energy: -58.403 flat angles P-C4'-P energy: -43.896 tors. eta vs tors. theta energy: -87.018 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: 8 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -1018.216855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.216855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.816855 (E_RNA) where: Base-Base interactions energy: -577.755 where: short stacking energy: -249.904 Base-Backbone interact. energy: -1.103 local terms energy: -280.958661 where: bonds (distance) C4'-P energy: -50.290 bonds (distance) P-C4' energy: -60.329 flat angles C4'-P-C4' energy: -60.645 flat angles P-C4'-P energy: -44.086 tors. eta vs tors. theta energy: -65.609 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: 6 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -963.211179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.211179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.211179 (E_RNA) where: Base-Base interactions energy: -545.490 where: short stacking energy: -229.456 Base-Backbone interact. energy: -0.808 local terms energy: -263.913091 where: bonds (distance) C4'-P energy: -58.478 bonds (distance) P-C4' energy: -69.016 flat angles C4'-P-C4' energy: -58.042 flat angles P-C4'-P energy: -27.104 tors. eta vs tors. theta energy: -51.273 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: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -932.846775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.846775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.846775 (E_RNA) where: Base-Base interactions energy: -530.543 where: short stacking energy: -227.577 Base-Backbone interact. energy: 5.163 local terms energy: -263.466946 where: bonds (distance) C4'-P energy: -54.074 bonds (distance) P-C4' energy: -73.812 flat angles C4'-P-C4' energy: -48.057 flat angles P-C4'-P energy: -36.174 tors. eta vs tors. theta energy: -51.351 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: 2 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -904.338266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.338266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.538266 (E_RNA) where: Base-Base interactions energy: -497.593 where: short stacking energy: -209.626 Base-Backbone interact. energy: 3.458 local terms energy: -255.402837 where: bonds (distance) C4'-P energy: -55.514 bonds (distance) P-C4' energy: -57.100 flat angles C4'-P-C4' energy: -71.624 flat angles P-C4'-P energy: -29.957 tors. eta vs tors. theta energy: -41.208 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: 74 Temperature: 0.900000 Total energy: -1393.267846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.267846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.467846 (E_RNA) where: Base-Base interactions energy: -857.980 where: short stacking energy: -358.098 Base-Backbone interact. energy: 1.025 local terms energy: -381.513563 where: bonds (distance) C4'-P energy: -71.988 bonds (distance) P-C4' energy: -71.422 flat angles C4'-P-C4' energy: -76.828 flat angles P-C4'-P energy: -55.019 tors. eta vs tors. theta energy: -106.257 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: 2, replica: 4 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -1360.142818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.142818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.742818 (E_RNA) where: Base-Base interactions energy: -836.991 where: short stacking energy: -357.792 Base-Backbone interact. energy: -0.169 local terms energy: -364.582444 where: bonds (distance) C4'-P energy: -65.647 bonds (distance) P-C4' energy: -63.572 flat angles C4'-P-C4' energy: -75.583 flat angles P-C4'-P energy: -53.033 tors. eta vs tors. theta energy: -106.748 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: 3, replica: 3 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -1290.886848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.886848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.086848 (E_RNA) where: Base-Base interactions energy: -805.511 where: short stacking energy: -355.128 Base-Backbone interact. energy: 1.401 local terms energy: -331.977126 where: bonds (distance) C4'-P energy: -51.369 bonds (distance) P-C4' energy: -60.747 flat angles C4'-P-C4' energy: -72.535 flat angles P-C4'-P energy: -45.409 tors. eta vs tors. theta energy: -101.917 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: 74 Temperature: 1.050000 Total energy: -1195.122336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.122336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.522336 (E_RNA) where: Base-Base interactions energy: -694.329 where: short stacking energy: -304.471 Base-Backbone interact. energy: 0.459 local terms energy: -344.652125 where: bonds (distance) C4'-P energy: -61.159 bonds (distance) P-C4' energy: -73.967 flat angles C4'-P-C4' energy: -72.081 flat angles P-C4'-P energy: -41.183 tors. eta vs tors. theta energy: -96.263 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: 74 Temperature: 1.100000 Total energy: -1208.025735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.025735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.625735 (E_RNA) where: Base-Base interactions energy: -742.800 where: short stacking energy: -288.356 Base-Backbone interact. energy: -1.268 local terms energy: -305.557292 where: bonds (distance) C4'-P energy: -59.762 bonds (distance) P-C4' energy: -65.953 flat angles C4'-P-C4' energy: -63.252 flat angles P-C4'-P energy: -36.989 tors. eta vs tors. theta energy: -79.601 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: 74 Temperature: 1.150000 Total energy: -1075.574731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.574731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.574731 (E_RNA) where: Base-Base interactions energy: -635.314 where: short stacking energy: -279.382 Base-Backbone interact. energy: -0.603 local terms energy: -295.657690 where: bonds (distance) C4'-P energy: -57.763 bonds (distance) P-C4' energy: -58.460 flat angles C4'-P-C4' energy: -60.792 flat angles P-C4'-P energy: -44.038 tors. eta vs tors. theta energy: -74.604 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: 7, replica: 8 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -1037.788259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.788259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.988259 (E_RNA) where: Base-Base interactions energy: -603.240 where: short stacking energy: -242.298 Base-Backbone interact. energy: 1.179 local terms energy: -280.927481 where: bonds (distance) C4'-P energy: -56.860 bonds (distance) P-C4' energy: -64.106 flat angles C4'-P-C4' energy: -57.935 flat angles P-C4'-P energy: -37.240 tors. eta vs tors. theta energy: -64.787 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: 6 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -941.139876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.139876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.939876 (E_RNA) where: Base-Base interactions energy: -550.220 where: short stacking energy: -245.265 Base-Backbone interact. energy: 3.054 local terms energy: -242.773866 where: bonds (distance) C4'-P energy: -48.093 bonds (distance) P-C4' energy: -43.491 flat angles C4'-P-C4' energy: -43.248 flat angles P-C4'-P energy: -51.371 tors. eta vs tors. theta energy: -56.571 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: 2 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -948.041791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.041791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.041791 (E_RNA) where: Base-Base interactions energy: -518.166 where: short stacking energy: -216.102 Base-Backbone interact. energy: -1.288 local terms energy: -275.587753 where: bonds (distance) C4'-P energy: -53.563 bonds (distance) P-C4' energy: -61.617 flat angles C4'-P-C4' energy: -56.349 flat angles P-C4'-P energy: -44.985 tors. eta vs tors. theta energy: -59.074 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: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -866.569151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.569151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.769151 (E_RNA) where: Base-Base interactions energy: -474.573 where: short stacking energy: -199.832 Base-Backbone interact. energy: 4.653 local terms energy: -241.849840 where: bonds (distance) C4'-P energy: -53.557 bonds (distance) P-C4' energy: -51.298 flat angles C4'-P-C4' energy: -49.405 flat angles P-C4'-P energy: -44.191 tors. eta vs tors. theta energy: -43.399 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: 75 Temperature: 0.900000 Total energy: -1419.024643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.024643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.824643 (E_RNA) where: Base-Base interactions energy: -884.022 where: short stacking energy: -361.129 Base-Backbone interact. energy: -1.780 local terms energy: -382.022668 where: bonds (distance) C4'-P energy: -69.560 bonds (distance) P-C4' energy: -68.736 flat angles C4'-P-C4' energy: -79.458 flat angles P-C4'-P energy: -53.154 tors. eta vs tors. theta energy: -111.116 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: 2, replica: 4 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -1374.165323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.165323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.365323 (E_RNA) where: Base-Base interactions energy: -854.527 where: short stacking energy: -361.753 Base-Backbone interact. energy: -1.150 local terms energy: -363.688486 where: bonds (distance) C4'-P energy: -67.096 bonds (distance) P-C4' energy: -71.428 flat angles C4'-P-C4' energy: -75.578 flat angles P-C4'-P energy: -44.930 tors. eta vs tors. theta energy: -104.656 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: 3 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -1314.722787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.722787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.122787 (E_RNA) where: Base-Base interactions energy: -815.779 where: short stacking energy: -343.197 Base-Backbone interact. energy: -0.726 local terms energy: -350.617446 where: bonds (distance) C4'-P energy: -67.893 bonds (distance) P-C4' energy: -57.531 flat angles C4'-P-C4' energy: -69.632 flat angles P-C4'-P energy: -52.238 tors. eta vs tors. theta energy: -103.323 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: 75 Temperature: 1.050000 Total energy: -1197.269123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.269123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.669123 (E_RNA) where: Base-Base interactions energy: -719.084 where: short stacking energy: -308.832 Base-Backbone interact. energy: 1.708 local terms energy: -323.292396 where: bonds (distance) C4'-P energy: -61.167 bonds (distance) P-C4' energy: -62.175 flat angles C4'-P-C4' energy: -67.546 flat angles P-C4'-P energy: -46.522 tors. eta vs tors. theta energy: -85.882 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: 75 Temperature: 1.100000 Total energy: -1157.811569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.811569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.011569 (E_RNA) where: Base-Base interactions energy: -687.537 where: short stacking energy: -285.108 Base-Backbone interact. energy: -0.842 local terms energy: -314.632842 where: bonds (distance) C4'-P energy: -66.201 bonds (distance) P-C4' energy: -55.802 flat angles C4'-P-C4' energy: -68.555 flat angles P-C4'-P energy: -42.478 tors. eta vs tors. theta energy: -81.597 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: 75 Temperature: 1.150000 Total energy: -1089.297277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.297277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.297277 (E_RNA) where: Base-Base interactions energy: -657.034 where: short stacking energy: -276.568 Base-Backbone interact. energy: -0.348 local terms energy: -287.915489 where: bonds (distance) C4'-P energy: -47.406 bonds (distance) P-C4' energy: -66.165 flat angles C4'-P-C4' energy: -66.739 flat angles P-C4'-P energy: -36.606 tors. eta vs tors. theta energy: -70.999 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: 7, replica: 8 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -1003.070662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.070662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.470662 (E_RNA) where: Base-Base interactions energy: -566.773 where: short stacking energy: -250.477 Base-Backbone interact. energy: -0.800 local terms energy: -278.897643 where: bonds (distance) C4'-P energy: -53.346 bonds (distance) P-C4' energy: -59.075 flat angles C4'-P-C4' energy: -59.120 flat angles P-C4'-P energy: -40.514 tors. eta vs tors. theta energy: -66.843 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: 2 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -956.024302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.024302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.224302 (E_RNA) where: Base-Base interactions energy: -526.937 where: short stacking energy: -226.445 Base-Backbone interact. energy: -1.330 local terms energy: -272.957115 where: bonds (distance) C4'-P energy: -51.849 bonds (distance) P-C4' energy: -59.489 flat angles C4'-P-C4' energy: -62.821 flat angles P-C4'-P energy: -44.486 tors. eta vs tors. theta energy: -54.313 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: 6 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -916.799555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.799555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.999555 (E_RNA) where: Base-Base interactions energy: -503.947 where: short stacking energy: -205.664 Base-Backbone interact. energy: -0.139 local terms energy: -257.914045 where: bonds (distance) C4'-P energy: -53.570 bonds (distance) P-C4' energy: -51.338 flat angles C4'-P-C4' energy: -55.151 flat angles P-C4'-P energy: -38.451 tors. eta vs tors. theta energy: -59.405 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: 75 Temperature: 1.350000 Total energy: -879.087822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.087822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.087822 (E_RNA) where: Base-Base interactions energy: -478.778 where: short stacking energy: -185.400 Base-Backbone interact. energy: 0.153 local terms energy: -247.463122 where: bonds (distance) C4'-P energy: -42.853 bonds (distance) P-C4' energy: -68.453 flat angles C4'-P-C4' energy: -56.766 flat angles P-C4'-P energy: -35.496 tors. eta vs tors. theta energy: -43.895 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: 1, replica: 4 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1380.883192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.883192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.483192 (E_RNA) where: Base-Base interactions energy: -844.696 where: short stacking energy: -353.949 Base-Backbone interact. energy: -0.819 local terms energy: -376.967844 where: bonds (distance) C4'-P energy: -65.522 bonds (distance) P-C4' energy: -70.140 flat angles C4'-P-C4' energy: -82.414 flat angles P-C4'-P energy: -49.911 tors. eta vs tors. theta energy: -108.980 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -1381.172743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.172743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.372743 (E_RNA) where: Base-Base interactions energy: -871.711 where: short stacking energy: -366.840 Base-Backbone interact. energy: -1.231 local terms energy: -353.430095 where: bonds (distance) C4'-P energy: -63.169 bonds (distance) P-C4' energy: -64.418 flat angles C4'-P-C4' energy: -69.294 flat angles P-C4'-P energy: -51.684 tors. eta vs tors. theta energy: -104.866 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: 3 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -1302.497829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.497829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.097829 (E_RNA) where: Base-Base interactions energy: -794.136 where: short stacking energy: -325.103 Base-Backbone interact. energy: 0.614 local terms energy: -350.575311 where: bonds (distance) C4'-P energy: -65.291 bonds (distance) P-C4' energy: -65.804 flat angles C4'-P-C4' energy: -76.851 flat angles P-C4'-P energy: -47.676 tors. eta vs tors. theta energy: -94.953 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: 76 Temperature: 1.050000 Total energy: -1190.886011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.886011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.286011 (E_RNA) where: Base-Base interactions energy: -689.345 where: short stacking energy: -291.868 Base-Backbone interact. energy: -1.976 local terms energy: -342.964297 where: bonds (distance) C4'-P energy: -68.164 bonds (distance) P-C4' energy: -69.296 flat angles C4'-P-C4' energy: -73.266 flat angles P-C4'-P energy: -53.881 tors. eta vs tors. theta energy: -78.357 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: 76 Temperature: 1.100000 Total energy: -1156.210845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.210845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.810845 (E_RNA) where: Base-Base interactions energy: -694.842 where: short stacking energy: -297.470 Base-Backbone interact. energy: 0.116 local terms energy: -303.084630 where: bonds (distance) C4'-P energy: -58.774 bonds (distance) P-C4' energy: -61.570 flat angles C4'-P-C4' energy: -69.634 flat angles P-C4'-P energy: -31.454 tors. eta vs tors. theta energy: -81.653 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: 76 Temperature: 1.150000 Total energy: -1070.076362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.076362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.076362 (E_RNA) where: Base-Base interactions energy: -631.265 where: short stacking energy: -267.936 Base-Backbone interact. energy: -0.355 local terms energy: -285.456172 where: bonds (distance) C4'-P energy: -51.130 bonds (distance) P-C4' energy: -51.160 flat angles C4'-P-C4' energy: -58.475 flat angles P-C4'-P energy: -46.125 tors. eta vs tors. theta energy: -78.566 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: 2 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -947.440098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.440098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.040098 (E_RNA) where: Base-Base interactions energy: -532.795 where: short stacking energy: -236.794 Base-Backbone interact. energy: -0.898 local terms energy: -264.346615 where: bonds (distance) C4'-P energy: -51.391 bonds (distance) P-C4' energy: -67.032 flat angles C4'-P-C4' energy: -58.818 flat angles P-C4'-P energy: -40.521 tors. eta vs tors. theta energy: -46.585 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: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -979.666002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.666002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.866002 (E_RNA) where: Base-Base interactions energy: -535.348 where: short stacking energy: -213.815 Base-Backbone interact. energy: -0.510 local terms energy: -289.008823 where: bonds (distance) C4'-P energy: -56.178 bonds (distance) P-C4' energy: -63.389 flat angles C4'-P-C4' energy: -68.502 flat angles P-C4'-P energy: -44.896 tors. eta vs tors. theta energy: -56.043 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: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -886.212609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.212609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.012609 (E_RNA) where: Base-Base interactions energy: -499.330 where: short stacking energy: -215.261 Base-Backbone interact. energy: 3.443 local terms energy: -248.126146 where: bonds (distance) C4'-P energy: -68.054 bonds (distance) P-C4' energy: -47.853 flat angles C4'-P-C4' energy: -45.647 flat angles P-C4'-P energy: -36.594 tors. eta vs tors. theta energy: -49.978 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: 10, replica: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -924.368866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.368866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.368866 (E_RNA) where: Base-Base interactions energy: -510.112 where: short stacking energy: -214.506 Base-Backbone interact. energy: -0.868 local terms energy: -260.389690 where: bonds (distance) C4'-P energy: -53.442 bonds (distance) P-C4' energy: -54.588 flat angles C4'-P-C4' energy: -58.910 flat angles P-C4'-P energy: -43.792 tors. eta vs tors. theta energy: -49.658 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: 1, replica: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1387.983848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.983848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.583848 (E_RNA) where: Base-Base interactions energy: -859.582 where: short stacking energy: -358.621 Base-Backbone interact. energy: -1.155 local terms energy: -368.846304 where: bonds (distance) C4'-P energy: -64.400 bonds (distance) P-C4' energy: -67.027 flat angles C4'-P-C4' energy: -78.152 flat angles P-C4'-P energy: -55.198 tors. eta vs tors. theta energy: -104.069 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: 2, replica: 5 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -1379.892851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.892851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.492851 (E_RNA) where: Base-Base interactions energy: -859.341 where: short stacking energy: -374.342 Base-Backbone interact. energy: -0.232 local terms energy: -370.920261 where: bonds (distance) C4'-P energy: -65.761 bonds (distance) P-C4' energy: -64.753 flat angles C4'-P-C4' energy: -81.591 flat angles P-C4'-P energy: -48.079 tors. eta vs tors. theta energy: -110.737 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: 3, replica: 3 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -1284.712089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.712089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.112089 (E_RNA) where: Base-Base interactions energy: -770.340 where: short stacking energy: -344.894 Base-Backbone interact. energy: -1.245 local terms energy: -356.526896 where: bonds (distance) C4'-P energy: -55.899 bonds (distance) P-C4' energy: -64.516 flat angles C4'-P-C4' energy: -79.983 flat angles P-C4'-P energy: -56.419 tors. eta vs tors. theta energy: -99.712 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: 77 Temperature: 1.050000 Total energy: -1199.107268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.107268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.507268 (E_RNA) where: Base-Base interactions energy: -724.527 where: short stacking energy: -310.418 Base-Backbone interact. energy: -1.186 local terms energy: -316.794729 where: bonds (distance) C4'-P energy: -60.236 bonds (distance) P-C4' energy: -60.359 flat angles C4'-P-C4' energy: -65.914 flat angles P-C4'-P energy: -43.725 tors. eta vs tors. theta energy: -86.561 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: 7 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -1124.495333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.495333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.895333 (E_RNA) where: Base-Base interactions energy: -658.983 where: short stacking energy: -284.424 Base-Backbone interact. energy: -0.768 local terms energy: -308.144445 where: bonds (distance) C4'-P energy: -56.116 bonds (distance) P-C4' energy: -54.497 flat angles C4'-P-C4' energy: -71.832 flat angles P-C4'-P energy: -40.501 tors. eta vs tors. theta energy: -85.199 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: 77 Temperature: 1.150000 Total energy: -1082.222304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.222304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.022304 (E_RNA) where: Base-Base interactions energy: -630.512 where: short stacking energy: -269.713 Base-Backbone interact. energy: -0.657 local terms energy: -299.853579 where: bonds (distance) C4'-P energy: -57.838 bonds (distance) P-C4' energy: -58.795 flat angles C4'-P-C4' energy: -72.584 flat angles P-C4'-P energy: -36.673 tors. eta vs tors. theta energy: -73.963 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: 2 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -963.952423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.952423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.352423 (E_RNA) where: Base-Base interactions energy: -536.002 where: short stacking energy: -234.156 Base-Backbone interact. energy: 5.306 local terms energy: -276.655850 where: bonds (distance) C4'-P energy: -50.015 bonds (distance) P-C4' energy: -67.413 flat angles C4'-P-C4' energy: -60.101 flat angles P-C4'-P energy: -46.826 tors. eta vs tors. theta energy: -52.301 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: 77 Temperature: 1.250000 Total energy: -913.900345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.900345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.700345 (E_RNA) where: Base-Base interactions energy: -487.288 where: short stacking energy: -213.009 Base-Backbone interact. energy: 0.708 local terms energy: -276.120056 where: bonds (distance) C4'-P energy: -57.654 bonds (distance) P-C4' energy: -66.452 flat angles C4'-P-C4' energy: -58.605 flat angles P-C4'-P energy: -40.366 tors. eta vs tors. theta energy: -53.043 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: 8 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -937.031292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.031292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.431292 (E_RNA) where: Base-Base interactions energy: -523.652 where: short stacking energy: -225.895 Base-Backbone interact. energy: -1.266 local terms energy: -255.513725 where: bonds (distance) C4'-P energy: -48.308 bonds (distance) P-C4' energy: -58.468 flat angles C4'-P-C4' energy: -58.522 flat angles P-C4'-P energy: -33.452 tors. eta vs tors. theta energy: -56.764 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: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -889.265010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.265010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.465010 (E_RNA) where: Base-Base interactions energy: -470.976 where: short stacking energy: -202.950 Base-Backbone interact. energy: -0.861 local terms energy: -262.627601 where: bonds (distance) C4'-P energy: -56.550 bonds (distance) P-C4' energy: -46.878 flat angles C4'-P-C4' energy: -69.588 flat angles P-C4'-P energy: -38.645 tors. eta vs tors. theta energy: -50.966 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: 4 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -1397.254904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.254904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.854904 (E_RNA) where: Base-Base interactions energy: -859.320 where: short stacking energy: -355.231 Base-Backbone interact. energy: -1.648 local terms energy: -377.887445 where: bonds (distance) C4'-P energy: -68.141 bonds (distance) P-C4' energy: -70.460 flat angles C4'-P-C4' energy: -78.940 flat angles P-C4'-P energy: -55.093 tors. eta vs tors. theta energy: -105.254 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: 2, replica: 5 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -1394.311481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.311481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.911481 (E_RNA) where: Base-Base interactions energy: -868.371 where: short stacking energy: -365.275 Base-Backbone interact. energy: -0.228 local terms energy: -367.312198 where: bonds (distance) C4'-P energy: -68.649 bonds (distance) P-C4' energy: -62.869 flat angles C4'-P-C4' energy: -78.372 flat angles P-C4'-P energy: -49.596 tors. eta vs tors. theta energy: -107.825 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: 3, replica: 1 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -1248.930772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.930772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.130772 (E_RNA) where: Base-Base interactions energy: -776.250 where: short stacking energy: -322.973 Base-Backbone interact. energy: -0.332 local terms energy: -317.548481 where: bonds (distance) C4'-P energy: -63.474 bonds (distance) P-C4' energy: -58.248 flat angles C4'-P-C4' energy: -66.816 flat angles P-C4'-P energy: -40.814 tors. eta vs tors. theta energy: -88.197 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: 3 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -1263.998723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.998723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.398723 (E_RNA) where: Base-Base interactions energy: -773.764 where: short stacking energy: -295.903 Base-Backbone interact. energy: -1.912 local terms energy: -331.722569 where: bonds (distance) C4'-P energy: -69.625 bonds (distance) P-C4' energy: -61.323 flat angles C4'-P-C4' energy: -70.691 flat angles P-C4'-P energy: -40.365 tors. eta vs tors. theta energy: -89.718 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: 7 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -1123.509709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.509709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.309709 (E_RNA) where: Base-Base interactions energy: -666.936 where: short stacking energy: -288.909 Base-Backbone interact. energy: -0.759 local terms energy: -304.615232 where: bonds (distance) C4'-P energy: -47.773 bonds (distance) P-C4' energy: -62.665 flat angles C4'-P-C4' energy: -78.755 flat angles P-C4'-P energy: -47.919 tors. eta vs tors. theta energy: -67.504 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: 78 Temperature: 1.150000 Total energy: -1076.978644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.978644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.978644 (E_RNA) where: Base-Base interactions energy: -616.165 where: short stacking energy: -262.061 Base-Backbone interact. energy: 1.305 local terms energy: -309.118543 where: bonds (distance) C4'-P energy: -50.793 bonds (distance) P-C4' energy: -70.558 flat angles C4'-P-C4' energy: -71.603 flat angles P-C4'-P energy: -37.516 tors. eta vs tors. theta energy: -78.649 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: 2 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -980.822637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.822637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.822637 (E_RNA) where: Base-Base interactions energy: -522.218 where: short stacking energy: -232.445 Base-Backbone interact. energy: -1.192 local terms energy: -304.412731 where: bonds (distance) C4'-P energy: -66.633 bonds (distance) P-C4' energy: -65.482 flat angles C4'-P-C4' energy: -66.193 flat angles P-C4'-P energy: -46.089 tors. eta vs tors. theta energy: -60.016 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: 9 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -929.855094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.855094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.855094 (E_RNA) where: Base-Base interactions energy: -511.265 where: short stacking energy: -225.075 Base-Backbone interact. energy: -0.973 local terms energy: -273.616995 where: bonds (distance) C4'-P energy: -45.875 bonds (distance) P-C4' energy: -65.316 flat angles C4'-P-C4' energy: -60.507 flat angles P-C4'-P energy: -40.976 tors. eta vs tors. theta energy: -60.943 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: 8 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -933.130871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.130871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.130871 (E_RNA) where: Base-Base interactions energy: -518.062 where: short stacking energy: -215.342 Base-Backbone interact. energy: 5.153 local terms energy: -267.221626 where: bonds (distance) C4'-P energy: -48.184 bonds (distance) P-C4' energy: -69.383 flat angles C4'-P-C4' energy: -62.534 flat angles P-C4'-P energy: -32.119 tors. eta vs tors. theta energy: -55.001 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: 6 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -899.006990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.006990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.806990 (E_RNA) where: Base-Base interactions energy: -486.041 where: short stacking energy: -195.964 Base-Backbone interact. energy: -1.302 local terms energy: -260.463629 where: bonds (distance) C4'-P energy: -64.482 bonds (distance) P-C4' energy: -62.203 flat angles C4'-P-C4' energy: -56.998 flat angles P-C4'-P energy: -33.480 tors. eta vs tors. theta energy: -43.299 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: 1, replica: 4 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1381.326922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.326922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.926922 (E_RNA) where: Base-Base interactions energy: -835.347 where: short stacking energy: -359.791 Base-Backbone interact. energy: -2.239 local terms energy: -385.341665 where: bonds (distance) C4'-P energy: -66.891 bonds (distance) P-C4' energy: -76.410 flat angles C4'-P-C4' energy: -76.687 flat angles P-C4'-P energy: -58.541 tors. eta vs tors. theta energy: -106.812 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: 2, replica: 5 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1376.955110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.955110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.555110 (E_RNA) where: Base-Base interactions energy: -853.260 where: short stacking energy: -345.874 Base-Backbone interact. energy: -0.432 local terms energy: -364.862421 where: bonds (distance) C4'-P energy: -66.933 bonds (distance) P-C4' energy: -63.885 flat angles C4'-P-C4' energy: -79.794 flat angles P-C4'-P energy: -46.322 tors. eta vs tors. theta energy: -107.928 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: 3, replica: 1 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -1264.161152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.161152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.561152 (E_RNA) where: Base-Base interactions energy: -766.136 where: short stacking energy: -333.911 Base-Backbone interact. energy: -0.651 local terms energy: -340.773900 where: bonds (distance) C4'-P energy: -60.380 bonds (distance) P-C4' energy: -68.251 flat angles C4'-P-C4' energy: -65.284 flat angles P-C4'-P energy: -51.633 tors. eta vs tors. theta energy: -95.225 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: 3 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -1259.821985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.821985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.421985 (E_RNA) where: Base-Base interactions energy: -766.829 where: short stacking energy: -319.276 Base-Backbone interact. energy: -0.412 local terms energy: -334.181721 where: bonds (distance) C4'-P energy: -58.366 bonds (distance) P-C4' energy: -71.668 flat angles C4'-P-C4' energy: -69.146 flat angles P-C4'-P energy: -45.467 tors. eta vs tors. theta energy: -89.535 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: 79 Temperature: 1.100000 Total energy: -1107.499340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.499340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.699340 (E_RNA) where: Base-Base interactions energy: -660.821 where: short stacking energy: -265.832 Base-Backbone interact. energy: -0.677 local terms energy: -291.200678 where: bonds (distance) C4'-P energy: -51.469 bonds (distance) P-C4' energy: -59.116 flat angles C4'-P-C4' energy: -60.453 flat angles P-C4'-P energy: -48.603 tors. eta vs tors. theta energy: -71.560 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: 79 Temperature: 1.150000 Total energy: -1060.504307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.504307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.304307 (E_RNA) where: Base-Base interactions energy: -615.211 where: short stacking energy: -271.190 Base-Backbone interact. energy: 1.113 local terms energy: -295.205992 where: bonds (distance) C4'-P energy: -66.010 bonds (distance) P-C4' energy: -46.229 flat angles C4'-P-C4' energy: -71.922 flat angles P-C4'-P energy: -42.797 tors. eta vs tors. theta energy: -68.248 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: 2 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -1012.484661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.484661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.084661 (E_RNA) where: Base-Base interactions energy: -555.888 where: short stacking energy: -239.638 Base-Backbone interact. energy: -0.246 local terms energy: -297.950485 where: bonds (distance) C4'-P energy: -53.262 bonds (distance) P-C4' energy: -68.724 flat angles C4'-P-C4' energy: -59.099 flat angles P-C4'-P energy: -44.727 tors. eta vs tors. theta energy: -72.138 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: 8 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -951.342970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.342970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.142970 (E_RNA) where: Base-Base interactions energy: -521.021 where: short stacking energy: -215.060 Base-Backbone interact. energy: -0.355 local terms energy: -278.766800 where: bonds (distance) C4'-P energy: -53.954 bonds (distance) P-C4' energy: -67.197 flat angles C4'-P-C4' energy: -59.541 flat angles P-C4'-P energy: -35.715 tors. eta vs tors. theta energy: -62.359 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: 9 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -899.556364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.556364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.556364 (E_RNA) where: Base-Base interactions energy: -488.265 where: short stacking energy: -203.981 Base-Backbone interact. energy: -1.877 local terms energy: -256.415052 where: bonds (distance) C4'-P energy: -62.380 bonds (distance) P-C4' energy: -59.985 flat angles C4'-P-C4' energy: -67.709 flat angles P-C4'-P energy: -29.655 tors. eta vs tors. theta energy: -36.687 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: 6 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -925.306169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.306169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.706169 (E_RNA) where: Base-Base interactions energy: -530.500 where: short stacking energy: -222.504 Base-Backbone interact. energy: -1.108 local terms energy: -237.098441 where: bonds (distance) C4'-P energy: -53.660 bonds (distance) P-C4' energy: -54.059 flat angles C4'-P-C4' energy: -51.068 flat angles P-C4'-P energy: -40.522 tors. eta vs tors. theta energy: -37.790 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: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -1395.772346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.772346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.172346 (E_RNA) where: Base-Base interactions energy: -870.586 where: short stacking energy: -360.874 Base-Backbone interact. energy: -0.302 local terms energy: -368.284040 where: bonds (distance) C4'-P energy: -56.248 bonds (distance) P-C4' energy: -66.787 flat angles C4'-P-C4' energy: -77.736 flat angles P-C4'-P energy: -59.333 tors. eta vs tors. theta energy: -108.180 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: 2, replica: 4 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -1328.303463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.303463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.703463 (E_RNA) where: Base-Base interactions energy: -814.012 where: short stacking energy: -334.045 Base-Backbone interact. energy: 0.589 local terms energy: -358.280190 where: bonds (distance) C4'-P energy: -65.413 bonds (distance) P-C4' energy: -74.618 flat angles C4'-P-C4' energy: -73.264 flat angles P-C4'-P energy: -43.901 tors. eta vs tors. theta energy: -101.085 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: 3 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -1274.522210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.522210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.722210 (E_RNA) where: Base-Base interactions energy: -782.698 where: short stacking energy: -331.267 Base-Backbone interact. energy: -1.496 local terms energy: -335.527869 where: bonds (distance) C4'-P energy: -55.423 bonds (distance) P-C4' energy: -57.723 flat angles C4'-P-C4' energy: -72.753 flat angles P-C4'-P energy: -56.008 tors. eta vs tors. theta energy: -93.621 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: 4, replica: 1 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -1216.933718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.933718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.133718 (E_RNA) where: Base-Base interactions energy: -727.802 where: short stacking energy: -329.853 Base-Backbone interact. energy: -0.796 local terms energy: -333.535411 where: bonds (distance) C4'-P energy: -63.085 bonds (distance) P-C4' energy: -66.977 flat angles C4'-P-C4' energy: -70.392 flat angles P-C4'-P energy: -44.248 tors. eta vs tors. theta energy: -88.834 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: 80 Temperature: 1.100000 Total energy: -1163.468173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.468173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.868173 (E_RNA) where: Base-Base interactions energy: -696.551 where: short stacking energy: -291.973 Base-Backbone interact. energy: 1.392 local terms energy: -311.708598 where: bonds (distance) C4'-P energy: -54.852 bonds (distance) P-C4' energy: -65.031 flat angles C4'-P-C4' energy: -73.463 flat angles P-C4'-P energy: -42.745 tors. eta vs tors. theta energy: -75.619 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: 80 Temperature: 1.150000 Total energy: -1064.273524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.273524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.473524 (E_RNA) where: Base-Base interactions energy: -624.733 where: short stacking energy: -259.783 Base-Backbone interact. energy: -0.710 local terms energy: -293.030648 where: bonds (distance) C4'-P energy: -65.160 bonds (distance) P-C4' energy: -63.768 flat angles C4'-P-C4' energy: -66.605 flat angles P-C4'-P energy: -32.972 tors. eta vs tors. theta energy: -64.526 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: 2 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -1019.708572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.708572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.908572 (E_RNA) where: Base-Base interactions energy: -594.530 where: short stacking energy: -244.953 Base-Backbone interact. energy: 1.254 local terms energy: -271.632570 where: bonds (distance) C4'-P energy: -50.597 bonds (distance) P-C4' energy: -55.176 flat angles C4'-P-C4' energy: -69.189 flat angles P-C4'-P energy: -37.234 tors. eta vs tors. theta energy: -59.438 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: 8 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -963.312719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.312719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.912719 (E_RNA) where: Base-Base interactions energy: -537.800 where: short stacking energy: -226.334 Base-Backbone interact. energy: -0.275 local terms energy: -266.837844 where: bonds (distance) C4'-P energy: -49.873 bonds (distance) P-C4' energy: -60.694 flat angles C4'-P-C4' energy: -65.584 flat angles P-C4'-P energy: -35.305 tors. eta vs tors. theta energy: -55.381 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: 9, replica: 6 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -942.934323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.934323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.334323 (E_RNA) where: Base-Base interactions energy: -513.915 where: short stacking energy: -217.654 Base-Backbone interact. energy: -0.676 local terms energy: -271.742890 where: bonds (distance) C4'-P energy: -63.627 bonds (distance) P-C4' energy: -48.620 flat angles C4'-P-C4' energy: -73.365 flat angles P-C4'-P energy: -35.349 tors. eta vs tors. theta energy: -50.781 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: 9 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -835.597507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.597507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.997507 (E_RNA) where: Base-Base interactions energy: -444.934 where: short stacking energy: -188.117 Base-Backbone interact. energy: 2.316 local terms energy: -245.380194 where: bonds (distance) C4'-P energy: -50.272 bonds (distance) P-C4' energy: -65.148 flat angles C4'-P-C4' energy: -56.950 flat angles P-C4'-P energy: -38.919 tors. eta vs tors. theta energy: -34.091 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: 1, replica: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1415.737405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.737405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.337405 (E_RNA) where: Base-Base interactions energy: -878.806 where: short stacking energy: -356.213 Base-Backbone interact. energy: -0.505 local terms energy: -378.025962 where: bonds (distance) C4'-P energy: -74.014 bonds (distance) P-C4' energy: -65.311 flat angles C4'-P-C4' energy: -74.701 flat angles P-C4'-P energy: -52.008 tors. eta vs tors. theta energy: -111.992 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: 2, replica: 4 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -1340.227696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.227696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.627696 (E_RNA) where: Base-Base interactions energy: -829.709 where: short stacking energy: -360.046 Base-Backbone interact. energy: -0.200 local terms energy: -353.719242 where: bonds (distance) C4'-P energy: -58.389 bonds (distance) P-C4' energy: -76.859 flat angles C4'-P-C4' energy: -71.429 flat angles P-C4'-P energy: -40.118 tors. eta vs tors. theta energy: -106.924 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: 3 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -1303.341156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.341156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.741156 (E_RNA) where: Base-Base interactions energy: -792.353 where: short stacking energy: -314.144 Base-Backbone interact. energy: -0.659 local terms energy: -353.729034 where: bonds (distance) C4'-P energy: -73.044 bonds (distance) P-C4' energy: -60.739 flat angles C4'-P-C4' energy: -79.326 flat angles P-C4'-P energy: -47.196 tors. eta vs tors. theta energy: -93.424 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: 81 Temperature: 1.050000 Total energy: -1200.674682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.674682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.274682 (E_RNA) where: Base-Base interactions energy: -716.251 where: short stacking energy: -299.271 Base-Backbone interact. energy: 5.149 local terms energy: -331.172532 where: bonds (distance) C4'-P energy: -57.978 bonds (distance) P-C4' energy: -61.241 flat angles C4'-P-C4' energy: -70.132 flat angles P-C4'-P energy: -56.544 tors. eta vs tors. theta energy: -85.277 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: 81 Temperature: 1.100000 Total energy: -1165.262725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.262725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.262725 (E_RNA) where: Base-Base interactions energy: -706.126 where: short stacking energy: -282.836 Base-Backbone interact. energy: 0.426 local terms energy: -306.562455 where: bonds (distance) C4'-P energy: -63.901 bonds (distance) P-C4' energy: -64.188 flat angles C4'-P-C4' energy: -61.810 flat angles P-C4'-P energy: -44.422 tors. eta vs tors. theta energy: -72.241 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: 10 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -1077.477925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.477925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.277925 (E_RNA) where: Base-Base interactions energy: -642.308 where: short stacking energy: -268.900 Base-Backbone interact. energy: -2.150 local terms energy: -281.820080 where: bonds (distance) C4'-P energy: -54.121 bonds (distance) P-C4' energy: -59.153 flat angles C4'-P-C4' energy: -60.958 flat angles P-C4'-P energy: -42.164 tors. eta vs tors. theta energy: -65.425 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: 2 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -1063.620678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.620678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.220678 (E_RNA) where: Base-Base interactions energy: -613.138 where: short stacking energy: -270.536 Base-Backbone interact. energy: -0.768 local terms energy: -291.314953 where: bonds (distance) C4'-P energy: -61.535 bonds (distance) P-C4' energy: -41.381 flat angles C4'-P-C4' energy: -71.287 flat angles P-C4'-P energy: -45.902 tors. eta vs tors. theta energy: -71.210 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: 6 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -947.582889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.582889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.982889 (E_RNA) where: Base-Base interactions energy: -518.442 where: short stacking energy: -221.332 Base-Backbone interact. energy: -0.239 local terms energy: -272.301725 where: bonds (distance) C4'-P energy: -64.228 bonds (distance) P-C4' energy: -66.787 flat angles C4'-P-C4' energy: -43.350 flat angles P-C4'-P energy: -45.793 tors. eta vs tors. theta energy: -52.144 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: 8 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -932.007619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.007619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.207619 (E_RNA) where: Base-Base interactions energy: -536.477 where: short stacking energy: -238.869 Base-Backbone interact. energy: -1.824 local terms energy: -238.906687 where: bonds (distance) C4'-P energy: -44.819 bonds (distance) P-C4' energy: -40.677 flat angles C4'-P-C4' energy: -58.319 flat angles P-C4'-P energy: -34.125 tors. eta vs tors. theta energy: -60.967 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: 81 Temperature: 1.350000 Total energy: -859.237999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.237999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.237999 (E_RNA) where: Base-Base interactions energy: -458.807 where: short stacking energy: -192.866 Base-Backbone interact. energy: 1.411 local terms energy: -248.841897 where: bonds (distance) C4'-P energy: -56.322 bonds (distance) P-C4' energy: -53.547 flat angles C4'-P-C4' energy: -67.258 flat angles P-C4'-P energy: -30.515 tors. eta vs tors. theta energy: -41.200 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: 1, replica: 5 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1402.706837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.706837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.706837 (E_RNA) where: Base-Base interactions energy: -857.895 where: short stacking energy: -357.755 Base-Backbone interact. energy: -0.957 local terms energy: -390.854881 where: bonds (distance) C4'-P energy: -76.810 bonds (distance) P-C4' energy: -69.841 flat angles C4'-P-C4' energy: -79.069 flat angles P-C4'-P energy: -56.750 tors. eta vs tors. theta energy: -108.385 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: 2, replica: 4 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -1338.333525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.333525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.533525 (E_RNA) where: Base-Base interactions energy: -835.614 where: short stacking energy: -343.850 Base-Backbone interact. energy: 0.550 local terms energy: -348.469697 where: bonds (distance) C4'-P energy: -69.704 bonds (distance) P-C4' energy: -64.575 flat angles C4'-P-C4' energy: -67.757 flat angles P-C4'-P energy: -45.636 tors. eta vs tors. theta energy: -100.797 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: 3 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -1282.107397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.107397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.307397 (E_RNA) where: Base-Base interactions energy: -769.744 where: short stacking energy: -343.660 Base-Backbone interact. energy: 0.384 local terms energy: -357.947319 where: bonds (distance) C4'-P energy: -60.517 bonds (distance) P-C4' energy: -63.525 flat angles C4'-P-C4' energy: -75.657 flat angles P-C4'-P energy: -55.726 tors. eta vs tors. theta energy: -102.522 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: 1 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -1214.948330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.948330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.348330 (E_RNA) where: Base-Base interactions energy: -752.355 where: short stacking energy: -315.913 Base-Backbone interact. energy: 0.709 local terms energy: -306.702311 where: bonds (distance) C4'-P energy: -53.707 bonds (distance) P-C4' energy: -56.266 flat angles C4'-P-C4' energy: -70.569 flat angles P-C4'-P energy: -40.830 tors. eta vs tors. theta energy: -85.329 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: 7 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -1152.166362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.166362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.766362 (E_RNA) where: Base-Base interactions energy: -683.817 where: short stacking energy: -288.361 Base-Backbone interact. energy: -2.180 local terms energy: -307.768713 where: bonds (distance) C4'-P energy: -51.407 bonds (distance) P-C4' energy: -62.985 flat angles C4'-P-C4' energy: -67.211 flat angles P-C4'-P energy: -47.298 tors. eta vs tors. theta energy: -78.868 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: 82 Temperature: 1.150000 Total energy: -1086.374138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.374138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.374138 (E_RNA) where: Base-Base interactions energy: -620.657 where: short stacking energy: -274.900 Base-Backbone interact. energy: -0.544 local terms energy: -312.172902 where: bonds (distance) C4'-P energy: -56.937 bonds (distance) P-C4' energy: -68.346 flat angles C4'-P-C4' energy: -69.026 flat angles P-C4'-P energy: -43.235 tors. eta vs tors. theta energy: -74.628 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: 2 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -1078.997911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.997911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.397911 (E_RNA) where: Base-Base interactions energy: -637.820 where: short stacking energy: -270.082 Base-Backbone interact. energy: -0.534 local terms energy: -284.044378 where: bonds (distance) C4'-P energy: -51.398 bonds (distance) P-C4' energy: -61.716 flat angles C4'-P-C4' energy: -67.663 flat angles P-C4'-P energy: -34.780 tors. eta vs tors. theta energy: -68.487 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: 6 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -945.877992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.877992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.477992 (E_RNA) where: Base-Base interactions energy: -524.494 where: short stacking energy: -222.907 Base-Backbone interact. energy: 0.115 local terms energy: -263.098932 where: bonds (distance) C4'-P energy: -62.376 bonds (distance) P-C4' energy: -57.529 flat angles C4'-P-C4' energy: -51.085 flat angles P-C4'-P energy: -38.413 tors. eta vs tors. theta energy: -53.696 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: 9, replica: 8 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -956.096666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.096666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.096666 (E_RNA) where: Base-Base interactions energy: -537.346 where: short stacking energy: -229.489 Base-Backbone interact. energy: 0.132 local terms energy: -274.882040 where: bonds (distance) C4'-P energy: -53.571 bonds (distance) P-C4' energy: -60.411 flat angles C4'-P-C4' energy: -73.812 flat angles P-C4'-P energy: -31.286 tors. eta vs tors. theta energy: -55.801 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: 82 Temperature: 1.350000 Total energy: -846.274181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.274181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.074181 (E_RNA) where: Base-Base interactions energy: -457.852 where: short stacking energy: -189.791 Base-Backbone interact. energy: 1.118 local terms energy: -238.340798 where: bonds (distance) C4'-P energy: -56.407 bonds (distance) P-C4' energy: -69.458 flat angles C4'-P-C4' energy: -44.977 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -45.022 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: 1, replica: 5 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -1398.283476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.283476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.883476 (E_RNA) where: Base-Base interactions energy: -863.463 where: short stacking energy: -354.061 Base-Backbone interact. energy: 0.658 local terms energy: -377.078961 where: bonds (distance) C4'-P energy: -67.062 bonds (distance) P-C4' energy: -75.722 flat angles C4'-P-C4' energy: -76.799 flat angles P-C4'-P energy: -52.049 tors. eta vs tors. theta energy: -105.446 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: 2, replica: 4 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -1328.316268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.316268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.316268 (E_RNA) where: Base-Base interactions energy: -815.512 where: short stacking energy: -358.028 Base-Backbone interact. energy: -1.179 local terms energy: -358.625102 where: bonds (distance) C4'-P energy: -75.148 bonds (distance) P-C4' energy: -65.542 flat angles C4'-P-C4' energy: -66.846 flat angles P-C4'-P energy: -45.282 tors. eta vs tors. theta energy: -105.807 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: 3 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -1262.338876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.338876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.738876 (E_RNA) where: Base-Base interactions energy: -757.406 where: short stacking energy: -325.065 Base-Backbone interact. energy: -0.852 local terms energy: -347.480873 where: bonds (distance) C4'-P energy: -67.052 bonds (distance) P-C4' energy: -60.247 flat angles C4'-P-C4' energy: -77.861 flat angles P-C4'-P energy: -43.107 tors. eta vs tors. theta energy: -99.214 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: 83 Temperature: 1.050000 Total energy: -1201.402678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.402678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.802678 (E_RNA) where: Base-Base interactions energy: -692.119 where: short stacking energy: -297.054 Base-Backbone interact. energy: -2.631 local terms energy: -350.052757 where: bonds (distance) C4'-P energy: -66.219 bonds (distance) P-C4' energy: -77.619 flat angles C4'-P-C4' energy: -67.236 flat angles P-C4'-P energy: -45.144 tors. eta vs tors. theta energy: -93.836 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: 7 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -1175.777548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.777548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.177548 (E_RNA) where: Base-Base interactions energy: -711.529 where: short stacking energy: -285.892 Base-Backbone interact. energy: 0.239 local terms energy: -307.887117 where: bonds (distance) C4'-P energy: -63.061 bonds (distance) P-C4' energy: -62.471 flat angles C4'-P-C4' energy: -69.581 flat angles P-C4'-P energy: -40.024 tors. eta vs tors. theta energy: -72.750 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: 2 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -1093.083994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.083994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.283994 (E_RNA) where: Base-Base interactions energy: -644.884 where: short stacking energy: -269.571 Base-Backbone interact. energy: 2.545 local terms energy: -295.945886 where: bonds (distance) C4'-P energy: -57.397 bonds (distance) P-C4' energy: -57.593 flat angles C4'-P-C4' energy: -71.282 flat angles P-C4'-P energy: -33.723 tors. eta vs tors. theta energy: -75.951 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: 10 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -997.288191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.288191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.288191 (E_RNA) where: Base-Base interactions energy: -566.325 where: short stacking energy: -233.383 Base-Backbone interact. energy: -1.578 local terms energy: -276.385425 where: bonds (distance) C4'-P energy: -51.404 bonds (distance) P-C4' energy: -58.603 flat angles C4'-P-C4' energy: -60.342 flat angles P-C4'-P energy: -36.972 tors. eta vs tors. theta energy: -69.064 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: 8 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -931.063286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.063286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.663286 (E_RNA) where: Base-Base interactions energy: -511.061 where: short stacking energy: -227.719 Base-Backbone interact. energy: -1.865 local terms energy: -259.737077 where: bonds (distance) C4'-P energy: -55.280 bonds (distance) P-C4' energy: -56.066 flat angles C4'-P-C4' energy: -52.792 flat angles P-C4'-P energy: -42.077 tors. eta vs tors. theta energy: -53.521 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: 9, replica: 6 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -920.613302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.613302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.213302 (E_RNA) where: Base-Base interactions energy: -528.314 where: short stacking energy: -233.993 Base-Backbone interact. energy: -1.166 local terms energy: -232.733317 where: bonds (distance) C4'-P energy: -36.489 bonds (distance) P-C4' energy: -58.904 flat angles C4'-P-C4' energy: -53.252 flat angles P-C4'-P energy: -32.669 tors. eta vs tors. theta energy: -51.419 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: 83 Temperature: 1.350000 Total energy: -854.048143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.048143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.048143 (E_RNA) where: Base-Base interactions energy: -486.164 where: short stacking energy: -205.580 Base-Backbone interact. energy: 1.648 local terms energy: -216.532767 where: bonds (distance) C4'-P energy: -44.799 bonds (distance) P-C4' energy: -45.830 flat angles C4'-P-C4' energy: -57.328 flat angles P-C4'-P energy: -30.124 tors. eta vs tors. theta energy: -38.451 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: 1, replica: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -1396.400782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.400782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.600782 (E_RNA) where: Base-Base interactions energy: -846.718 where: short stacking energy: -355.993 Base-Backbone interact. energy: -1.755 local terms energy: -393.127540 where: bonds (distance) C4'-P energy: -71.804 bonds (distance) P-C4' energy: -70.266 flat angles C4'-P-C4' energy: -79.277 flat angles P-C4'-P energy: -58.797 tors. eta vs tors. theta energy: -112.984 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: 2, replica: 4 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -1351.527843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.527843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.927843 (E_RNA) where: Base-Base interactions energy: -818.379 where: short stacking energy: -352.247 Base-Backbone interact. energy: -0.034 local terms energy: -376.514746 where: bonds (distance) C4'-P energy: -71.971 bonds (distance) P-C4' energy: -69.510 flat angles C4'-P-C4' energy: -83.091 flat angles P-C4'-P energy: -46.802 tors. eta vs tors. theta energy: -105.140 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: 3 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -1272.134175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.134175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.734175 (E_RNA) where: Base-Base interactions energy: -764.778 where: short stacking energy: -321.507 Base-Backbone interact. energy: -0.814 local terms energy: -348.142024 where: bonds (distance) C4'-P energy: -58.951 bonds (distance) P-C4' energy: -69.708 flat angles C4'-P-C4' energy: -75.116 flat angles P-C4'-P energy: -58.306 tors. eta vs tors. theta energy: -86.060 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: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -1220.762093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.762093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.162093 (E_RNA) where: Base-Base interactions energy: -739.510 where: short stacking energy: -325.750 Base-Backbone interact. energy: 0.458 local terms energy: -325.110431 where: bonds (distance) C4'-P energy: -40.546 bonds (distance) P-C4' energy: -74.703 flat angles C4'-P-C4' energy: -63.609 flat angles P-C4'-P energy: -52.758 tors. eta vs tors. theta energy: -93.494 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: 7 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -1180.941840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.941840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.941840 (E_RNA) where: Base-Base interactions energy: -728.692 where: short stacking energy: -296.578 Base-Backbone interact. energy: 0.478 local terms energy: -299.728317 where: bonds (distance) C4'-P energy: -55.559 bonds (distance) P-C4' energy: -53.594 flat angles C4'-P-C4' energy: -53.675 flat angles P-C4'-P energy: -55.235 tors. eta vs tors. theta energy: -81.665 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: 2 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -1103.952443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.952443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.952443 (E_RNA) where: Base-Base interactions energy: -641.821 where: short stacking energy: -279.348 Base-Backbone interact. energy: -0.180 local terms energy: -308.952156 where: bonds (distance) C4'-P energy: -61.282 bonds (distance) P-C4' energy: -59.407 flat angles C4'-P-C4' energy: -70.838 flat angles P-C4'-P energy: -43.894 tors. eta vs tors. theta energy: -73.531 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: 10 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -1031.405337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.405337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.605337 (E_RNA) where: Base-Base interactions energy: -597.221 where: short stacking energy: -259.362 Base-Backbone interact. energy: -0.334 local terms energy: -288.050627 where: bonds (distance) C4'-P energy: -60.417 bonds (distance) P-C4' energy: -66.762 flat angles C4'-P-C4' energy: -65.471 flat angles P-C4'-P energy: -37.234 tors. eta vs tors. theta energy: -58.166 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: 8 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -939.544538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.544538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.544538 (E_RNA) where: Base-Base interactions energy: -528.801 where: short stacking energy: -226.497 Base-Backbone interact. energy: 3.305 local terms energy: -261.048708 where: bonds (distance) C4'-P energy: -45.290 bonds (distance) P-C4' energy: -58.888 flat angles C4'-P-C4' energy: -60.888 flat angles P-C4'-P energy: -39.414 tors. eta vs tors. theta energy: -56.569 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: 6 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -920.644496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.644496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.044496 (E_RNA) where: Base-Base interactions energy: -509.971 where: short stacking energy: -212.515 Base-Backbone interact. energy: 0.482 local terms energy: -254.555625 where: bonds (distance) C4'-P energy: -51.732 bonds (distance) P-C4' energy: -62.266 flat angles C4'-P-C4' energy: -61.859 flat angles P-C4'-P energy: -30.234 tors. eta vs tors. theta energy: -48.464 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: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -852.076591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.076591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.476591 (E_RNA) where: Base-Base interactions energy: -474.430 where: short stacking energy: -203.948 Base-Backbone interact. energy: -1.338 local terms energy: -228.709085 where: bonds (distance) C4'-P energy: -54.174 bonds (distance) P-C4' energy: -51.494 flat angles C4'-P-C4' energy: -58.019 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -40.989 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: 1, replica: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -1396.926118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.926118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.126118 (E_RNA) where: Base-Base interactions energy: -862.806 where: short stacking energy: -364.142 Base-Backbone interact. energy: -1.311 local terms energy: -378.008990 where: bonds (distance) C4'-P energy: -65.750 bonds (distance) P-C4' energy: -63.143 flat angles C4'-P-C4' energy: -84.440 flat angles P-C4'-P energy: -54.819 tors. eta vs tors. theta energy: -109.857 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: 2, replica: 4 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -1331.997510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.997510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.397510 (E_RNA) where: Base-Base interactions energy: -813.532 where: short stacking energy: -357.775 Base-Backbone interact. energy: 1.157 local terms energy: -363.022314 where: bonds (distance) C4'-P energy: -58.861 bonds (distance) P-C4' energy: -62.853 flat angles C4'-P-C4' energy: -81.815 flat angles P-C4'-P energy: -49.192 tors. eta vs tors. theta energy: -110.301 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: 3 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -1295.698348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.698348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.298348 (E_RNA) where: Base-Base interactions energy: -791.007 where: short stacking energy: -332.244 Base-Backbone interact. energy: -0.432 local terms energy: -345.859059 where: bonds (distance) C4'-P energy: -65.372 bonds (distance) P-C4' energy: -60.527 flat angles C4'-P-C4' energy: -77.669 flat angles P-C4'-P energy: -40.785 tors. eta vs tors. theta energy: -101.507 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: 85 Temperature: 1.050000 Total energy: -1222.157751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.157751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.357751 (E_RNA) where: Base-Base interactions energy: -749.969 where: short stacking energy: -310.905 Base-Backbone interact. energy: -0.692 local terms energy: -316.696273 where: bonds (distance) C4'-P energy: -57.585 bonds (distance) P-C4' energy: -59.568 flat angles C4'-P-C4' energy: -66.779 flat angles P-C4'-P energy: -51.414 tors. eta vs tors. theta energy: -81.351 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: 85 Temperature: 1.100000 Total energy: -1157.352758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.352758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.752758 (E_RNA) where: Base-Base interactions energy: -706.036 where: short stacking energy: -291.513 Base-Backbone interact. energy: 0.904 local terms energy: -295.620839 where: bonds (distance) C4'-P energy: -44.116 bonds (distance) P-C4' energy: -59.383 flat angles C4'-P-C4' energy: -69.146 flat angles P-C4'-P energy: -46.408 tors. eta vs tors. theta energy: -76.567 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: 2 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -1096.758610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.758610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.158610 (E_RNA) where: Base-Base interactions energy: -636.274 where: short stacking energy: -255.666 Base-Backbone interact. energy: 1.843 local terms energy: -305.728068 where: bonds (distance) C4'-P energy: -48.799 bonds (distance) P-C4' energy: -71.696 flat angles C4'-P-C4' energy: -68.709 flat angles P-C4'-P energy: -39.179 tors. eta vs tors. theta energy: -77.346 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: 10 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -1042.620005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.620005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.220005 (E_RNA) where: Base-Base interactions energy: -617.751 where: short stacking energy: -263.541 Base-Backbone interact. energy: 1.016 local terms energy: -285.484832 where: bonds (distance) C4'-P energy: -68.353 bonds (distance) P-C4' energy: -58.955 flat angles C4'-P-C4' energy: -64.825 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -66.554 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: 6 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -940.255992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.255992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.055992 (E_RNA) where: Base-Base interactions energy: -517.434 where: short stacking energy: -223.460 Base-Backbone interact. energy: -1.098 local terms energy: -270.523685 where: bonds (distance) C4'-P energy: -61.875 bonds (distance) P-C4' energy: -48.697 flat angles C4'-P-C4' energy: -61.506 flat angles P-C4'-P energy: -42.405 tors. eta vs tors. theta energy: -56.041 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: 9, replica: 8 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -937.802642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.802642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.802642 (E_RNA) where: Base-Base interactions energy: -523.285 where: short stacking energy: -217.984 Base-Backbone interact. energy: 1.426 local terms energy: -262.943372 where: bonds (distance) C4'-P energy: -58.814 bonds (distance) P-C4' energy: -54.929 flat angles C4'-P-C4' energy: -63.909 flat angles P-C4'-P energy: -29.616 tors. eta vs tors. theta energy: -55.675 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: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -848.639907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.639907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.239907 (E_RNA) where: Base-Base interactions energy: -463.855 where: short stacking energy: -196.810 Base-Backbone interact. energy: -1.596 local terms energy: -242.788919 where: bonds (distance) C4'-P energy: -44.939 bonds (distance) P-C4' energy: -48.301 flat angles C4'-P-C4' energy: -70.132 flat angles P-C4'-P energy: -30.341 tors. eta vs tors. theta energy: -49.076 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: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1412.334584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.334584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.534584 (E_RNA) where: Base-Base interactions energy: -873.603 where: short stacking energy: -357.997 Base-Backbone interact. energy: -1.131 local terms energy: -382.800658 where: bonds (distance) C4'-P energy: -58.968 bonds (distance) P-C4' energy: -74.105 flat angles C4'-P-C4' energy: -78.926 flat angles P-C4'-P energy: -60.960 tors. eta vs tors. theta energy: -109.842 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: 2, replica: 4 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -1336.598004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.598004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.198004 (E_RNA) where: Base-Base interactions energy: -811.499 where: short stacking energy: -354.709 Base-Backbone interact. energy: -0.376 local terms energy: -366.322929 where: bonds (distance) C4'-P energy: -60.903 bonds (distance) P-C4' energy: -66.836 flat angles C4'-P-C4' energy: -76.507 flat angles P-C4'-P energy: -52.317 tors. eta vs tors. theta energy: -109.759 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: 3, replica: 3 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -1280.795119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.795119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.195119 (E_RNA) where: Base-Base interactions energy: -777.023 where: short stacking energy: -332.009 Base-Backbone interact. energy: -1.510 local terms energy: -345.662237 where: bonds (distance) C4'-P energy: -64.220 bonds (distance) P-C4' energy: -72.335 flat angles C4'-P-C4' energy: -75.035 flat angles P-C4'-P energy: -50.014 tors. eta vs tors. theta energy: -84.059 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: 7 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -1242.457422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.457422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.657422 (E_RNA) where: Base-Base interactions energy: -738.562 where: short stacking energy: -294.645 Base-Backbone interact. energy: -1.505 local terms energy: -347.590560 where: bonds (distance) C4'-P energy: -78.779 bonds (distance) P-C4' energy: -67.500 flat angles C4'-P-C4' energy: -70.905 flat angles P-C4'-P energy: -40.467 tors. eta vs tors. theta energy: -89.940 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: 86 Temperature: 1.100000 Total energy: -1172.916583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.916583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.316583 (E_RNA) where: Base-Base interactions energy: -717.600 where: short stacking energy: -291.512 Base-Backbone interact. energy: -1.008 local terms energy: -297.708745 where: bonds (distance) C4'-P energy: -63.867 bonds (distance) P-C4' energy: -56.287 flat angles C4'-P-C4' energy: -60.527 flat angles P-C4'-P energy: -39.566 tors. eta vs tors. theta energy: -77.461 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: 2 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -1139.161314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.161314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.361314 (E_RNA) where: Base-Base interactions energy: -667.091 where: short stacking energy: -308.987 Base-Backbone interact. energy: -1.689 local terms energy: -315.581572 where: bonds (distance) C4'-P energy: -59.267 bonds (distance) P-C4' energy: -66.307 flat angles C4'-P-C4' energy: -62.249 flat angles P-C4'-P energy: -41.422 tors. eta vs tors. theta energy: -86.337 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: 10 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -1022.528816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.528816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.728816 (E_RNA) where: Base-Base interactions energy: -587.398 where: short stacking energy: -238.669 Base-Backbone interact. energy: -0.851 local terms energy: -288.480119 where: bonds (distance) C4'-P energy: -60.993 bonds (distance) P-C4' energy: -55.608 flat angles C4'-P-C4' energy: -69.864 flat angles P-C4'-P energy: -46.113 tors. eta vs tors. theta energy: -55.902 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: 6 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -954.202585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.202585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.202585 (E_RNA) where: Base-Base interactions energy: -523.296 where: short stacking energy: -232.584 Base-Backbone interact. energy: 0.503 local terms energy: -278.409597 where: bonds (distance) C4'-P energy: -56.498 bonds (distance) P-C4' energy: -52.332 flat angles C4'-P-C4' energy: -53.900 flat angles P-C4'-P energy: -53.599 tors. eta vs tors. theta energy: -62.081 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: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -862.584684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.584684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.984684 (E_RNA) where: Base-Base interactions energy: -484.503 where: short stacking energy: -189.643 Base-Backbone interact. energy: 0.497 local terms energy: -221.978882 where: bonds (distance) C4'-P energy: -43.991 bonds (distance) P-C4' energy: -58.808 flat angles C4'-P-C4' energy: -50.558 flat angles P-C4'-P energy: -39.375 tors. eta vs tors. theta energy: -29.247 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: 8 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -931.368776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.368776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.968776 (E_RNA) where: Base-Base interactions energy: -501.908 where: short stacking energy: -217.632 Base-Backbone interact. energy: -0.642 local terms energy: -279.418712 where: bonds (distance) C4'-P energy: -64.098 bonds (distance) P-C4' energy: -53.555 flat angles C4'-P-C4' energy: -64.749 flat angles P-C4'-P energy: -42.107 tors. eta vs tors. theta energy: -54.910 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: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1402.833137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.833137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.233137 (E_RNA) where: Base-Base interactions energy: -888.557 where: short stacking energy: -379.058 Base-Backbone interact. energy: 0.006 local terms energy: -357.682883 where: bonds (distance) C4'-P energy: -60.860 bonds (distance) P-C4' energy: -62.017 flat angles C4'-P-C4' energy: -72.349 flat angles P-C4'-P energy: -49.884 tors. eta vs tors. theta energy: -112.572 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: 2, replica: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -1341.005512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.005512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.605512 (E_RNA) where: Base-Base interactions energy: -810.331 where: short stacking energy: -350.598 Base-Backbone interact. energy: -0.453 local terms energy: -371.821241 where: bonds (distance) C4'-P energy: -65.251 bonds (distance) P-C4' energy: -71.653 flat angles C4'-P-C4' energy: -71.114 flat angles P-C4'-P energy: -58.964 tors. eta vs tors. theta energy: -104.839 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: 3, replica: 3 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -1284.345251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.345251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.745251 (E_RNA) where: Base-Base interactions energy: -765.476 where: short stacking energy: -334.154 Base-Backbone interact. energy: -1.429 local terms energy: -360.840095 where: bonds (distance) C4'-P energy: -66.599 bonds (distance) P-C4' energy: -72.511 flat angles C4'-P-C4' energy: -75.261 flat angles P-C4'-P energy: -54.719 tors. eta vs tors. theta energy: -91.749 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: 7 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -1250.246916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.246916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.846916 (E_RNA) where: Base-Base interactions energy: -746.543 where: short stacking energy: -291.556 Base-Backbone interact. energy: -1.604 local terms energy: -343.699574 where: bonds (distance) C4'-P energy: -57.613 bonds (distance) P-C4' energy: -62.763 flat angles C4'-P-C4' energy: -74.646 flat angles P-C4'-P energy: -58.124 tors. eta vs tors. theta energy: -90.553 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: 87 Temperature: 1.100000 Total energy: -1161.317176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.317176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.917176 (E_RNA) where: Base-Base interactions energy: -696.768 where: short stacking energy: -278.341 Base-Backbone interact. energy: -2.173 local terms energy: -303.976405 where: bonds (distance) C4'-P energy: -63.408 bonds (distance) P-C4' energy: -62.837 flat angles C4'-P-C4' energy: -67.749 flat angles P-C4'-P energy: -40.702 tors. eta vs tors. theta energy: -69.281 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: 2 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -1131.177190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.177190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.577190 (E_RNA) where: Base-Base interactions energy: -664.807 where: short stacking energy: -298.560 Base-Backbone interact. energy: -1.291 local terms energy: -308.478558 where: bonds (distance) C4'-P energy: -50.291 bonds (distance) P-C4' energy: -57.841 flat angles C4'-P-C4' energy: -70.615 flat angles P-C4'-P energy: -51.532 tors. eta vs tors. theta energy: -78.199 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: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -1057.364434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.364434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.764434 (E_RNA) where: Base-Base interactions energy: -617.023 where: short stacking energy: -261.833 Base-Backbone interact. energy: 2.784 local terms energy: -286.525426 where: bonds (distance) C4'-P energy: -58.900 bonds (distance) P-C4' energy: -64.457 flat angles C4'-P-C4' energy: -60.356 flat angles P-C4'-P energy: -39.218 tors. eta vs tors. theta energy: -63.594 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: 6 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -946.076666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.076666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.276666 (E_RNA) where: Base-Base interactions energy: -531.882 where: short stacking energy: -229.779 Base-Backbone interact. energy: -0.565 local terms energy: -258.829228 where: bonds (distance) C4'-P energy: -52.246 bonds (distance) P-C4' energy: -50.416 flat angles C4'-P-C4' energy: -60.865 flat angles P-C4'-P energy: -42.763 tors. eta vs tors. theta energy: -52.539 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: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -882.723133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.723133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.123133 (E_RNA) where: Base-Base interactions energy: -498.056 where: short stacking energy: -212.194 Base-Backbone interact. energy: 1.282 local terms energy: -238.348660 where: bonds (distance) C4'-P energy: -49.575 bonds (distance) P-C4' energy: -54.256 flat angles C4'-P-C4' energy: -41.350 flat angles P-C4'-P energy: -42.584 tors. eta vs tors. theta energy: -50.583 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: 8 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -892.363771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.363771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.363771 (E_RNA) where: Base-Base interactions energy: -502.191 where: short stacking energy: -215.089 Base-Backbone interact. energy: -1.289 local terms energy: -235.883239 where: bonds (distance) C4'-P energy: -50.797 bonds (distance) P-C4' energy: -43.401 flat angles C4'-P-C4' energy: -59.863 flat angles P-C4'-P energy: -38.347 tors. eta vs tors. theta energy: -43.476 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: 1, replica: 5 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1385.424430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.424430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.424430 (E_RNA) where: Base-Base interactions energy: -862.337 where: short stacking energy: -344.154 Base-Backbone interact. energy: -1.064 local terms energy: -369.024041 where: bonds (distance) C4'-P energy: -60.242 bonds (distance) P-C4' energy: -71.001 flat angles C4'-P-C4' energy: -81.324 flat angles P-C4'-P energy: -49.240 tors. eta vs tors. theta energy: -107.217 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: 2, replica: 4 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -1345.856301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.856301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.056301 (E_RNA) where: Base-Base interactions energy: -816.354 where: short stacking energy: -352.034 Base-Backbone interact. energy: 0.203 local terms energy: -374.905427 where: bonds (distance) C4'-P energy: -69.663 bonds (distance) P-C4' energy: -64.293 flat angles C4'-P-C4' energy: -72.216 flat angles P-C4'-P energy: -60.732 tors. eta vs tors. theta energy: -108.001 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: 3 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -1288.199241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.199241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.599241 (E_RNA) where: Base-Base interactions energy: -764.539 where: short stacking energy: -316.633 Base-Backbone interact. energy: -0.794 local terms energy: -366.265529 where: bonds (distance) C4'-P energy: -71.012 bonds (distance) P-C4' energy: -70.478 flat angles C4'-P-C4' energy: -76.067 flat angles P-C4'-P energy: -50.050 tors. eta vs tors. theta energy: -98.658 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: 7 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -1246.670617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.670617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.270617 (E_RNA) where: Base-Base interactions energy: -768.216 where: short stacking energy: -305.144 Base-Backbone interact. energy: -0.961 local terms energy: -319.092657 where: bonds (distance) C4'-P energy: -54.224 bonds (distance) P-C4' energy: -60.902 flat angles C4'-P-C4' energy: -72.443 flat angles P-C4'-P energy: -41.081 tors. eta vs tors. theta energy: -90.443 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: 2 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -1181.052962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.052962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.452962 (E_RNA) where: Base-Base interactions energy: -694.864 where: short stacking energy: -303.228 Base-Backbone interact. energy: -1.467 local terms energy: -328.122352 where: bonds (distance) C4'-P energy: -51.465 bonds (distance) P-C4' energy: -64.235 flat angles C4'-P-C4' energy: -76.352 flat angles P-C4'-P energy: -47.841 tors. eta vs tors. theta energy: -88.230 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: 1 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -1148.944388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.944388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.344388 (E_RNA) where: Base-Base interactions energy: -694.115 where: short stacking energy: -315.049 Base-Backbone interact. energy: 1.895 local terms energy: -300.124466 where: bonds (distance) C4'-P energy: -48.595 bonds (distance) P-C4' energy: -55.660 flat angles C4'-P-C4' energy: -67.074 flat angles P-C4'-P energy: -45.376 tors. eta vs tors. theta energy: -83.420 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: 6 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -973.418341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.418341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.018341 (E_RNA) where: Base-Base interactions energy: -528.099 where: short stacking energy: -222.979 Base-Backbone interact. energy: 0.570 local terms energy: -287.489336 where: bonds (distance) C4'-P energy: -62.222 bonds (distance) P-C4' energy: -68.001 flat angles C4'-P-C4' energy: -58.373 flat angles P-C4'-P energy: -47.310 tors. eta vs tors. theta energy: -51.583 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: 10 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -1031.154518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.154518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.354518 (E_RNA) where: Base-Base interactions energy: -593.048 where: short stacking energy: -249.141 Base-Backbone interact. energy: 3.158 local terms energy: -286.465058 where: bonds (distance) C4'-P energy: -45.435 bonds (distance) P-C4' energy: -65.823 flat angles C4'-P-C4' energy: -67.970 flat angles P-C4'-P energy: -48.563 tors. eta vs tors. theta energy: -58.673 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: 8 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -920.703479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.703479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.503479 (E_RNA) where: Base-Base interactions energy: -523.123 where: short stacking energy: -235.345 Base-Backbone interact. energy: -1.257 local terms energy: -245.123850 where: bonds (distance) C4'-P energy: -54.142 bonds (distance) P-C4' energy: -43.387 flat angles C4'-P-C4' energy: -65.969 flat angles P-C4'-P energy: -29.340 tors. eta vs tors. theta energy: -52.285 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: 10, replica: 9 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -841.197993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.197993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.397993 (E_RNA) where: Base-Base interactions energy: -438.074 where: short stacking energy: -176.418 Base-Backbone interact. energy: -1.465 local terms energy: -255.859350 where: bonds (distance) C4'-P energy: -64.139 bonds (distance) P-C4' energy: -58.358 flat angles C4'-P-C4' energy: -58.157 flat angles P-C4'-P energy: -37.675 tors. eta vs tors. theta energy: -37.532 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: 1, replica: 5 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -1403.388958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.388958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.788958 (E_RNA) where: Base-Base interactions energy: -853.335 where: short stacking energy: -358.496 Base-Backbone interact. energy: 0.676 local terms energy: -394.129904 where: bonds (distance) C4'-P energy: -75.521 bonds (distance) P-C4' energy: -72.342 flat angles C4'-P-C4' energy: -80.473 flat angles P-C4'-P energy: -51.357 tors. eta vs tors. theta energy: -114.436 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: 2, replica: 4 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -1332.986492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.986492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.386492 (E_RNA) where: Base-Base interactions energy: -829.292 where: short stacking energy: -340.277 Base-Backbone interact. energy: -0.884 local terms energy: -346.211023 where: bonds (distance) C4'-P energy: -73.437 bonds (distance) P-C4' energy: -50.429 flat angles C4'-P-C4' energy: -72.214 flat angles P-C4'-P energy: -48.641 tors. eta vs tors. theta energy: -101.490 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: 3 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -1261.148636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.148636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.748636 (E_RNA) where: Base-Base interactions energy: -753.764 where: short stacking energy: -323.927 Base-Backbone interact. energy: -3.105 local terms energy: -345.879836 where: bonds (distance) C4'-P energy: -62.242 bonds (distance) P-C4' energy: -59.308 flat angles C4'-P-C4' energy: -78.418 flat angles P-C4'-P energy: -51.420 tors. eta vs tors. theta energy: -94.492 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: 89 Temperature: 1.050000 Total energy: -1250.627540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.627540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.227540 (E_RNA) where: Base-Base interactions energy: -766.787 where: short stacking energy: -316.689 Base-Backbone interact. energy: -0.490 local terms energy: -324.950715 where: bonds (distance) C4'-P energy: -58.710 bonds (distance) P-C4' energy: -60.511 flat angles C4'-P-C4' energy: -70.491 flat angles P-C4'-P energy: -43.998 tors. eta vs tors. theta energy: -91.242 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: 2 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -1170.736381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.736381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.336381 (E_RNA) where: Base-Base interactions energy: -685.632 where: short stacking energy: -292.208 Base-Backbone interact. energy: 0.689 local terms energy: -327.393137 where: bonds (distance) C4'-P energy: -65.143 bonds (distance) P-C4' energy: -59.641 flat angles C4'-P-C4' energy: -65.357 flat angles P-C4'-P energy: -48.916 tors. eta vs tors. theta energy: -88.336 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -1138.154923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.154923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.354923 (E_RNA) where: Base-Base interactions energy: -673.184 where: short stacking energy: -280.227 Base-Backbone interact. energy: -1.393 local terms energy: -308.778674 where: bonds (distance) C4'-P energy: -64.135 bonds (distance) P-C4' energy: -59.684 flat angles C4'-P-C4' energy: -60.141 flat angles P-C4'-P energy: -49.376 tors. eta vs tors. theta energy: -75.443 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: 6 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -976.880188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.880188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.080188 (E_RNA) where: Base-Base interactions energy: -535.351 where: short stacking energy: -252.441 Base-Backbone interact. energy: -1.796 local terms energy: -284.933510 where: bonds (distance) C4'-P energy: -67.373 bonds (distance) P-C4' energy: -50.538 flat angles C4'-P-C4' energy: -65.630 flat angles P-C4'-P energy: -37.066 tors. eta vs tors. theta energy: -64.327 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: 10 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -1020.705035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.705035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.905035 (E_RNA) where: Base-Base interactions energy: -590.464 where: short stacking energy: -234.319 Base-Backbone interact. energy: -0.396 local terms energy: -275.045067 where: bonds (distance) C4'-P energy: -51.164 bonds (distance) P-C4' energy: -56.763 flat angles C4'-P-C4' energy: -59.148 flat angles P-C4'-P energy: -39.956 tors. eta vs tors. theta energy: -68.014 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: 8 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -926.512382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.512382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.512382 (E_RNA) where: Base-Base interactions energy: -528.004 where: short stacking energy: -239.725 Base-Backbone interact. energy: 0.759 local terms energy: -246.267346 where: bonds (distance) C4'-P energy: -57.175 bonds (distance) P-C4' energy: -33.526 flat angles C4'-P-C4' energy: -63.273 flat angles P-C4'-P energy: -44.364 tors. eta vs tors. theta energy: -47.929 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: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -828.599243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.599243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.599243 (E_RNA) where: Base-Base interactions energy: -458.857 where: short stacking energy: -193.853 Base-Backbone interact. energy: -2.608 local terms energy: -223.133526 where: bonds (distance) C4'-P energy: -58.021 bonds (distance) P-C4' energy: -37.713 flat angles C4'-P-C4' energy: -47.396 flat angles P-C4'-P energy: -36.134 tors. eta vs tors. theta energy: -43.869 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: 1, replica: 5 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -1405.486763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.486763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.086763 (E_RNA) where: Base-Base interactions energy: -870.687 where: short stacking energy: -357.035 Base-Backbone interact. energy: -1.170 local terms energy: -375.229710 where: bonds (distance) C4'-P energy: -69.191 bonds (distance) P-C4' energy: -75.374 flat angles C4'-P-C4' energy: -79.180 flat angles P-C4'-P energy: -52.227 tors. eta vs tors. theta energy: -99.257 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: 2, replica: 4 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -1321.898593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.898593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.498593 (E_RNA) where: Base-Base interactions energy: -795.998 where: short stacking energy: -338.282 Base-Backbone interact. energy: -1.982 local terms energy: -365.519345 where: bonds (distance) C4'-P energy: -69.752 bonds (distance) P-C4' energy: -63.789 flat angles C4'-P-C4' energy: -71.980 flat angles P-C4'-P energy: -53.021 tors. eta vs tors. theta energy: -106.977 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: 3, replica: 7 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -1287.792362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.792362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.192362 (E_RNA) where: Base-Base interactions energy: -790.441 where: short stacking energy: -322.990 Base-Backbone interact. energy: -0.212 local terms energy: -340.539007 where: bonds (distance) C4'-P energy: -61.279 bonds (distance) P-C4' energy: -61.519 flat angles C4'-P-C4' energy: -75.389 flat angles P-C4'-P energy: -49.656 tors. eta vs tors. theta energy: -92.696 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: 3 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -1199.299896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.299896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.899896 (E_RNA) where: Base-Base interactions energy: -711.481 where: short stacking energy: -300.203 Base-Backbone interact. energy: -0.540 local terms energy: -328.878814 where: bonds (distance) C4'-P energy: -66.940 bonds (distance) P-C4' energy: -68.773 flat angles C4'-P-C4' energy: -69.673 flat angles P-C4'-P energy: -45.057 tors. eta vs tors. theta energy: -78.435 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: 2 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -1193.017168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.017168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.217168 (E_RNA) where: Base-Base interactions energy: -706.263 where: short stacking energy: -307.620 Base-Backbone interact. energy: -1.043 local terms energy: -330.911664 where: bonds (distance) C4'-P energy: -59.844 bonds (distance) P-C4' energy: -69.486 flat angles C4'-P-C4' energy: -65.523 flat angles P-C4'-P energy: -41.812 tors. eta vs tors. theta energy: -94.246 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: 1 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -1150.121156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.121156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.521156 (E_RNA) where: Base-Base interactions energy: -671.449 where: short stacking energy: -286.076 Base-Backbone interact. energy: -0.919 local terms energy: -321.152905 where: bonds (distance) C4'-P energy: -60.343 bonds (distance) P-C4' energy: -64.981 flat angles C4'-P-C4' energy: -64.627 flat angles P-C4'-P energy: -47.567 tors. eta vs tors. theta energy: -83.634 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: 10 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -1046.048655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.048655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.648655 (E_RNA) where: Base-Base interactions energy: -594.899 where: short stacking energy: -251.398 Base-Backbone interact. energy: 1.463 local terms energy: -294.213381 where: bonds (distance) C4'-P energy: -53.695 bonds (distance) P-C4' energy: -63.868 flat angles C4'-P-C4' energy: -72.451 flat angles P-C4'-P energy: -44.734 tors. eta vs tors. theta energy: -59.465 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: 6 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -950.728561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.728561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.928561 (E_RNA) where: Base-Base interactions energy: -541.035 where: short stacking energy: -241.005 Base-Backbone interact. energy: 2.395 local terms energy: -257.288343 where: bonds (distance) C4'-P energy: -51.908 bonds (distance) P-C4' energy: -46.917 flat angles C4'-P-C4' energy: -62.730 flat angles P-C4'-P energy: -37.931 tors. eta vs tors. theta energy: -57.803 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: 8 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -918.478968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.478968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.078968 (E_RNA) where: Base-Base interactions energy: -493.886 where: short stacking energy: -201.244 Base-Backbone interact. energy: 1.417 local terms energy: -267.610160 where: bonds (distance) C4'-P energy: -58.028 bonds (distance) P-C4' energy: -56.213 flat angles C4'-P-C4' energy: -72.182 flat angles P-C4'-P energy: -31.446 tors. eta vs tors. theta energy: -49.742 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: 90 Temperature: 1.350000 Total energy: -909.741619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.741619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.941619 (E_RNA) where: Base-Base interactions energy: -508.611 where: short stacking energy: -224.895 Base-Backbone interact. energy: 1.601 local terms energy: -247.931281 where: bonds (distance) C4'-P energy: -55.816 bonds (distance) P-C4' energy: -61.494 flat angles C4'-P-C4' energy: -48.090 flat angles P-C4'-P energy: -33.382 tors. eta vs tors. theta energy: -49.150 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: 91 Temperature: 0.900000 Total energy: -1399.284829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.284829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.684829 (E_RNA) where: Base-Base interactions energy: -863.486 where: short stacking energy: -364.182 Base-Backbone interact. energy: -0.274 local terms energy: -378.924494 where: bonds (distance) C4'-P energy: -74.230 bonds (distance) P-C4' energy: -67.832 flat angles C4'-P-C4' energy: -80.273 flat angles P-C4'-P energy: -47.423 tors. eta vs tors. theta energy: -109.167 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: 2, replica: 4 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -1342.449728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.449728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.849728 (E_RNA) where: Base-Base interactions energy: -828.227 where: short stacking energy: -334.479 Base-Backbone interact. energy: -1.304 local terms energy: -356.318817 where: bonds (distance) C4'-P energy: -72.535 bonds (distance) P-C4' energy: -65.631 flat angles C4'-P-C4' energy: -66.510 flat angles P-C4'-P energy: -55.462 tors. eta vs tors. theta energy: -96.181 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: 7 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -1301.417252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.417252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.617252 (E_RNA) where: Base-Base interactions energy: -810.642 where: short stacking energy: -323.732 Base-Backbone interact. energy: 1.972 local terms energy: -337.946863 where: bonds (distance) C4'-P energy: -64.823 bonds (distance) P-C4' energy: -65.072 flat angles C4'-P-C4' energy: -66.086 flat angles P-C4'-P energy: -53.430 tors. eta vs tors. theta energy: -88.535 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: 3 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -1248.288073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.288073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.888073 (E_RNA) where: Base-Base interactions energy: -763.445 where: short stacking energy: -314.759 Base-Backbone interact. energy: -1.061 local terms energy: -325.382282 where: bonds (distance) C4'-P energy: -50.746 bonds (distance) P-C4' energy: -67.087 flat angles C4'-P-C4' energy: -69.538 flat angles P-C4'-P energy: -51.832 tors. eta vs tors. theta energy: -86.179 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: 2 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -1199.854419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.854419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.454419 (E_RNA) where: Base-Base interactions energy: -721.375 where: short stacking energy: -304.755 Base-Backbone interact. energy: 4.003 local terms energy: -324.082952 where: bonds (distance) C4'-P energy: -50.812 bonds (distance) P-C4' energy: -63.754 flat angles C4'-P-C4' energy: -72.841 flat angles P-C4'-P energy: -48.248 tors. eta vs tors. theta energy: -88.427 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: 1 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -1133.470428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.470428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.670428 (E_RNA) where: Base-Base interactions energy: -667.286 where: short stacking energy: -274.082 Base-Backbone interact. energy: -1.205 local terms energy: -310.178631 where: bonds (distance) C4'-P energy: -49.060 bonds (distance) P-C4' energy: -74.590 flat angles C4'-P-C4' energy: -70.277 flat angles P-C4'-P energy: -38.179 tors. eta vs tors. theta energy: -78.072 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: 10 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -1048.620576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.620576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.620576 (E_RNA) where: Base-Base interactions energy: -610.802 where: short stacking energy: -250.673 Base-Backbone interact. energy: -1.410 local terms energy: -283.408457 where: bonds (distance) C4'-P energy: -44.325 bonds (distance) P-C4' energy: -61.505 flat angles C4'-P-C4' energy: -62.973 flat angles P-C4'-P energy: -52.164 tors. eta vs tors. theta energy: -62.442 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: 6 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -955.063502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.063502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.263502 (E_RNA) where: Base-Base interactions energy: -525.513 where: short stacking energy: -226.425 Base-Backbone interact. energy: -1.824 local terms energy: -272.926090 where: bonds (distance) C4'-P energy: -60.857 bonds (distance) P-C4' energy: -59.211 flat angles C4'-P-C4' energy: -61.515 flat angles P-C4'-P energy: -41.538 tors. eta vs tors. theta energy: -49.805 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: 8 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -930.744381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.744381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.344381 (E_RNA) where: Base-Base interactions energy: -518.346 where: short stacking energy: -213.451 Base-Backbone interact. energy: -0.386 local terms energy: -253.612436 where: bonds (distance) C4'-P energy: -46.391 bonds (distance) P-C4' energy: -57.546 flat angles C4'-P-C4' energy: -67.139 flat angles P-C4'-P energy: -33.144 tors. eta vs tors. theta energy: -49.392 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: 91 Temperature: 1.350000 Total energy: -913.286315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.286315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.886315 (E_RNA) where: Base-Base interactions energy: -521.142 where: short stacking energy: -227.757 Base-Backbone interact. energy: -1.117 local terms energy: -232.626985 where: bonds (distance) C4'-P energy: -46.144 bonds (distance) P-C4' energy: -54.861 flat angles C4'-P-C4' energy: -56.344 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -50.501 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: 5 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1404.039164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.039164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.239164 (E_RNA) where: Base-Base interactions energy: -894.077 where: short stacking energy: -363.028 Base-Backbone interact. energy: -1.128 local terms energy: -354.034548 where: bonds (distance) C4'-P energy: -68.893 bonds (distance) P-C4' energy: -60.893 flat angles C4'-P-C4' energy: -67.380 flat angles P-C4'-P energy: -55.124 tors. eta vs tors. theta energy: -101.744 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: 2, replica: 4 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -1349.197460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.197460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.597460 (E_RNA) where: Base-Base interactions energy: -832.534 where: short stacking energy: -347.604 Base-Backbone interact. energy: 0.195 local terms energy: -360.258718 where: bonds (distance) C4'-P energy: -67.647 bonds (distance) P-C4' energy: -60.259 flat angles C4'-P-C4' energy: -74.428 flat angles P-C4'-P energy: -57.323 tors. eta vs tors. theta energy: -100.601 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: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -1313.178206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.178206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.578206 (E_RNA) where: Base-Base interactions energy: -818.927 where: short stacking energy: -319.405 Base-Backbone interact. energy: -2.990 local terms energy: -334.661123 where: bonds (distance) C4'-P energy: -54.638 bonds (distance) P-C4' energy: -61.227 flat angles C4'-P-C4' energy: -81.021 flat angles P-C4'-P energy: -48.769 tors. eta vs tors. theta energy: -89.005 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: 3 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -1245.455463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.455463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.055463 (E_RNA) where: Base-Base interactions energy: -748.052 where: short stacking energy: -317.636 Base-Backbone interact. energy: 0.460 local terms energy: -339.463288 where: bonds (distance) C4'-P energy: -64.489 bonds (distance) P-C4' energy: -65.292 flat angles C4'-P-C4' energy: -71.130 flat angles P-C4'-P energy: -45.802 tors. eta vs tors. theta energy: -92.750 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: 2 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -1200.332454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.332454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.532454 (E_RNA) where: Base-Base interactions energy: -736.057 where: short stacking energy: -332.430 Base-Backbone interact. energy: -3.460 local terms energy: -306.015173 where: bonds (distance) C4'-P energy: -53.546 bonds (distance) P-C4' energy: -48.058 flat angles C4'-P-C4' energy: -59.408 flat angles P-C4'-P energy: -50.410 tors. eta vs tors. theta energy: -94.592 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: 1 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -1150.900492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.900492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.900492 (E_RNA) where: Base-Base interactions energy: -678.965 where: short stacking energy: -291.495 Base-Backbone interact. energy: -0.406 local terms energy: -318.529099 where: bonds (distance) C4'-P energy: -72.701 bonds (distance) P-C4' energy: -56.454 flat angles C4'-P-C4' energy: -61.383 flat angles P-C4'-P energy: -45.696 tors. eta vs tors. theta energy: -82.296 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: 10 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -1057.408899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.408899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.408899 (E_RNA) where: Base-Base interactions energy: -615.470 where: short stacking energy: -264.121 Base-Backbone interact. energy: 1.608 local terms energy: -290.546484 where: bonds (distance) C4'-P energy: -50.350 bonds (distance) P-C4' energy: -62.286 flat angles C4'-P-C4' energy: -67.533 flat angles P-C4'-P energy: -41.125 tors. eta vs tors. theta energy: -69.252 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: 6 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -1001.874323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.874323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.874323 (E_RNA) where: Base-Base interactions energy: -550.271 where: short stacking energy: -230.557 Base-Backbone interact. energy: -1.434 local terms energy: -297.169938 where: bonds (distance) C4'-P energy: -63.063 bonds (distance) P-C4' energy: -66.829 flat angles C4'-P-C4' energy: -65.442 flat angles P-C4'-P energy: -38.184 tors. eta vs tors. theta energy: -63.651 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: 8 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -917.638392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.638392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.238392 (E_RNA) where: Base-Base interactions energy: -512.940 where: short stacking energy: -215.764 Base-Backbone interact. energy: -1.221 local terms energy: -245.077390 where: bonds (distance) C4'-P energy: -50.685 bonds (distance) P-C4' energy: -47.133 flat angles C4'-P-C4' energy: -62.502 flat angles P-C4'-P energy: -39.353 tors. eta vs tors. theta energy: -45.405 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: 92 Temperature: 1.350000 Total energy: -903.467413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.467413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.867413 (E_RNA) where: Base-Base interactions energy: -486.337 where: short stacking energy: -202.072 Base-Backbone interact. energy: 0.899 local terms energy: -261.429524 where: bonds (distance) C4'-P energy: -46.639 bonds (distance) P-C4' energy: -68.570 flat angles C4'-P-C4' energy: -58.575 flat angles P-C4'-P energy: -35.394 tors. eta vs tors. theta energy: -52.253 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: 5 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1433.597525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.597525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.197525 (E_RNA) where: Base-Base interactions energy: -884.980 where: short stacking energy: -371.509 Base-Backbone interact. energy: -1.688 local terms energy: -388.529551 where: bonds (distance) C4'-P energy: -69.152 bonds (distance) P-C4' energy: -70.525 flat angles C4'-P-C4' energy: -79.615 flat angles P-C4'-P energy: -63.267 tors. eta vs tors. theta energy: -105.970 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: 2, replica: 4 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -1367.276954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.276954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.676954 (E_RNA) where: Base-Base interactions energy: -840.335 where: short stacking energy: -344.744 Base-Backbone interact. energy: -0.888 local terms energy: -369.454016 where: bonds (distance) C4'-P energy: -66.732 bonds (distance) P-C4' energy: -75.444 flat angles C4'-P-C4' energy: -73.720 flat angles P-C4'-P energy: -53.341 tors. eta vs tors. theta energy: -100.217 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: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -1294.938420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.938420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.138420 (E_RNA) where: Base-Base interactions energy: -792.616 where: short stacking energy: -328.275 Base-Backbone interact. energy: -0.175 local terms energy: -347.347593 where: bonds (distance) C4'-P energy: -69.645 bonds (distance) P-C4' energy: -66.497 flat angles C4'-P-C4' energy: -71.904 flat angles P-C4'-P energy: -46.997 tors. eta vs tors. theta energy: -92.305 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: 93 Temperature: 1.050000 Total energy: -1225.381275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.381275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.981275 (E_RNA) where: Base-Base interactions energy: -726.058 where: short stacking energy: -306.859 Base-Backbone interact. energy: -2.172 local terms energy: -338.751484 where: bonds (distance) C4'-P energy: -63.534 bonds (distance) P-C4' energy: -56.974 flat angles C4'-P-C4' energy: -74.192 flat angles P-C4'-P energy: -55.303 tors. eta vs tors. theta energy: -88.749 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: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -1179.464597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.464597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.664597 (E_RNA) where: Base-Base interactions energy: -688.769 where: short stacking energy: -286.449 Base-Backbone interact. energy: -4.751 local terms energy: -331.143930 where: bonds (distance) C4'-P energy: -66.726 bonds (distance) P-C4' energy: -66.552 flat angles C4'-P-C4' energy: -64.314 flat angles P-C4'-P energy: -51.513 tors. eta vs tors. theta energy: -82.039 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: 1 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -1160.554050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.554050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.154050 (E_RNA) where: Base-Base interactions energy: -705.496 where: short stacking energy: -290.500 Base-Backbone interact. energy: -1.447 local terms energy: -295.211277 where: bonds (distance) C4'-P energy: -51.267 bonds (distance) P-C4' energy: -55.652 flat angles C4'-P-C4' energy: -66.468 flat angles P-C4'-P energy: -38.390 tors. eta vs tors. theta energy: -83.434 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: 10 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -1047.737707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.737707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.337707 (E_RNA) where: Base-Base interactions energy: -600.783 where: short stacking energy: -255.102 Base-Backbone interact. energy: -0.689 local terms energy: -287.865827 where: bonds (distance) C4'-P energy: -55.601 bonds (distance) P-C4' energy: -46.591 flat angles C4'-P-C4' energy: -72.161 flat angles P-C4'-P energy: -45.044 tors. eta vs tors. theta energy: -68.469 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: 6 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -967.866186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.866186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.466186 (E_RNA) where: Base-Base interactions energy: -559.039 where: short stacking energy: -233.577 Base-Backbone interact. energy: -0.643 local terms energy: -249.784440 where: bonds (distance) C4'-P energy: -55.481 bonds (distance) P-C4' energy: -58.823 flat angles C4'-P-C4' energy: -45.392 flat angles P-C4'-P energy: -35.230 tors. eta vs tors. theta energy: -54.859 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: 9, replica: 8 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -924.708977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.708977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.308977 (E_RNA) where: Base-Base interactions energy: -527.615 where: short stacking energy: -221.561 Base-Backbone interact. energy: -0.464 local terms energy: -247.229351 where: bonds (distance) C4'-P energy: -44.417 bonds (distance) P-C4' energy: -64.996 flat angles C4'-P-C4' energy: -57.024 flat angles P-C4'-P energy: -29.705 tors. eta vs tors. theta energy: -51.088 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: 93 Temperature: 1.350000 Total energy: -922.508120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.508120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.308120 (E_RNA) where: Base-Base interactions energy: -521.226 where: short stacking energy: -225.898 Base-Backbone interact. energy: -1.215 local terms energy: -248.867138 where: bonds (distance) C4'-P energy: -44.035 bonds (distance) P-C4' energy: -61.159 flat angles C4'-P-C4' energy: -66.929 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -58.851 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: 1, replica: 5 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1403.782664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.782664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.182664 (E_RNA) where: Base-Base interactions energy: -866.074 where: short stacking energy: -353.850 Base-Backbone interact. energy: -1.808 local terms energy: -379.299889 where: bonds (distance) C4'-P energy: -66.127 bonds (distance) P-C4' energy: -73.188 flat angles C4'-P-C4' energy: -79.484 flat angles P-C4'-P energy: -48.069 tors. eta vs tors. theta energy: -112.432 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: 2, replica: 4 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -1366.915698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.915698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.515698 (E_RNA) where: Base-Base interactions energy: -843.602 where: short stacking energy: -358.800 Base-Backbone interact. energy: -2.031 local terms energy: -362.882684 where: bonds (distance) C4'-P energy: -67.551 bonds (distance) P-C4' energy: -62.907 flat angles C4'-P-C4' energy: -71.233 flat angles P-C4'-P energy: -50.732 tors. eta vs tors. theta energy: -110.460 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: 3, replica: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -1320.480766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.480766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.680766 (E_RNA) where: Base-Base interactions energy: -813.520 where: short stacking energy: -321.185 Base-Backbone interact. energy: -2.951 local terms energy: -349.209630 where: bonds (distance) C4'-P energy: -63.836 bonds (distance) P-C4' energy: -50.332 flat angles C4'-P-C4' energy: -85.951 flat angles P-C4'-P energy: -54.563 tors. eta vs tors. theta energy: -94.527 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: 94 Temperature: 1.050000 Total energy: -1262.254961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.254961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.654961 (E_RNA) where: Base-Base interactions energy: -753.221 where: short stacking energy: -320.216 Base-Backbone interact. energy: -0.289 local terms energy: -352.144985 where: bonds (distance) C4'-P energy: -68.103 bonds (distance) P-C4' energy: -73.511 flat angles C4'-P-C4' energy: -71.665 flat angles P-C4'-P energy: -46.243 tors. eta vs tors. theta energy: -92.623 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: 94 Temperature: 1.100000 Total energy: -1242.182310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.182310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.982310 (E_RNA) where: Base-Base interactions energy: -764.596 where: short stacking energy: -321.172 Base-Backbone interact. energy: -1.025 local terms energy: -325.361214 where: bonds (distance) C4'-P energy: -59.074 bonds (distance) P-C4' energy: -61.329 flat angles C4'-P-C4' energy: -67.382 flat angles P-C4'-P energy: -44.700 tors. eta vs tors. theta energy: -92.878 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: 1 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -1138.311634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.311634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.311634 (E_RNA) where: Base-Base interactions energy: -687.048 where: short stacking energy: -297.572 Base-Backbone interact. energy: -0.236 local terms energy: -298.027319 where: bonds (distance) C4'-P energy: -54.800 bonds (distance) P-C4' energy: -63.155 flat angles C4'-P-C4' energy: -66.719 flat angles P-C4'-P energy: -35.672 tors. eta vs tors. theta energy: -77.681 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: 10 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -1053.276205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.276205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.476205 (E_RNA) where: Base-Base interactions energy: -609.180 where: short stacking energy: -251.657 Base-Backbone interact. energy: -0.671 local terms energy: -288.625050 where: bonds (distance) C4'-P energy: -61.167 bonds (distance) P-C4' energy: -62.428 flat angles C4'-P-C4' energy: -67.836 flat angles P-C4'-P energy: -31.358 tors. eta vs tors. theta energy: -65.837 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: 6 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -1007.027206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.027206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.227206 (E_RNA) where: Base-Base interactions energy: -583.710 where: short stacking energy: -239.162 Base-Backbone interact. energy: -1.153 local terms energy: -267.364055 where: bonds (distance) C4'-P energy: -43.472 bonds (distance) P-C4' energy: -60.664 flat angles C4'-P-C4' energy: -64.008 flat angles P-C4'-P energy: -36.220 tors. eta vs tors. theta energy: -63.001 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: 9 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -920.301214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.301214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.301214 (E_RNA) where: Base-Base interactions energy: -518.204 where: short stacking energy: -216.223 Base-Backbone interact. energy: -0.911 local terms energy: -248.186712 where: bonds (distance) C4'-P energy: -43.913 bonds (distance) P-C4' energy: -44.976 flat angles C4'-P-C4' energy: -72.994 flat angles P-C4'-P energy: -36.149 tors. eta vs tors. theta energy: -50.154 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: 8 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -921.893123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.893123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.493123 (E_RNA) where: Base-Base interactions energy: -533.127 where: short stacking energy: -251.898 Base-Backbone interact. energy: -0.583 local terms energy: -238.783091 where: bonds (distance) C4'-P energy: -42.676 bonds (distance) P-C4' energy: -44.355 flat angles C4'-P-C4' energy: -57.160 flat angles P-C4'-P energy: -34.809 tors. eta vs tors. theta energy: -59.784 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: 5 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1409.748079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.748079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.348079 (E_RNA) where: Base-Base interactions energy: -869.660 where: short stacking energy: -371.512 Base-Backbone interact. energy: -0.733 local terms energy: -380.955596 where: bonds (distance) C4'-P energy: -63.828 bonds (distance) P-C4' energy: -74.216 flat angles C4'-P-C4' energy: -80.119 flat angles P-C4'-P energy: -53.486 tors. eta vs tors. theta energy: -109.307 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: 2, replica: 4 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -1361.438961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.438961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.038961 (E_RNA) where: Base-Base interactions energy: -838.139 where: short stacking energy: -338.930 Base-Backbone interact. energy: -0.496 local terms energy: -364.403658 where: bonds (distance) C4'-P energy: -61.415 bonds (distance) P-C4' energy: -71.164 flat angles C4'-P-C4' energy: -80.060 flat angles P-C4'-P energy: -51.220 tors. eta vs tors. theta energy: -100.544 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: 3, replica: 7 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -1315.099303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.099303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.699303 (E_RNA) where: Base-Base interactions energy: -811.694 where: short stacking energy: -324.735 Base-Backbone interact. energy: -2.183 local terms energy: -342.822047 where: bonds (distance) C4'-P energy: -63.795 bonds (distance) P-C4' energy: -52.789 flat angles C4'-P-C4' energy: -78.581 flat angles P-C4'-P energy: -52.569 tors. eta vs tors. theta energy: -95.088 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: 3 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -1242.912997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.912997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.912997 (E_RNA) where: Base-Base interactions energy: -748.996 where: short stacking energy: -323.007 Base-Backbone interact. energy: -0.985 local terms energy: -339.931813 where: bonds (distance) C4'-P energy: -69.129 bonds (distance) P-C4' energy: -64.696 flat angles C4'-P-C4' energy: -70.133 flat angles P-C4'-P energy: -48.689 tors. eta vs tors. theta energy: -87.286 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: 2 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -1216.415752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.415752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.015752 (E_RNA) where: Base-Base interactions energy: -726.188 where: short stacking energy: -307.213 Base-Backbone interact. energy: 0.211 local terms energy: -332.039028 where: bonds (distance) C4'-P energy: -65.508 bonds (distance) P-C4' energy: -67.936 flat angles C4'-P-C4' energy: -60.168 flat angles P-C4'-P energy: -43.513 tors. eta vs tors. theta energy: -94.915 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: 1 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -1125.102874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.102874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.502874 (E_RNA) where: Base-Base interactions energy: -661.974 where: short stacking energy: -279.443 Base-Backbone interact. energy: 0.002 local terms energy: -306.531209 where: bonds (distance) C4'-P energy: -61.319 bonds (distance) P-C4' energy: -54.977 flat angles C4'-P-C4' energy: -68.363 flat angles P-C4'-P energy: -45.074 tors. eta vs tors. theta energy: -76.799 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: 7, replica: 10 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -1082.242096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.242096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.842096 (E_RNA) where: Base-Base interactions energy: -622.243 where: short stacking energy: -267.336 Base-Backbone interact. energy: -0.943 local terms energy: -309.655986 where: bonds (distance) C4'-P energy: -63.204 bonds (distance) P-C4' energy: -74.313 flat angles C4'-P-C4' energy: -67.378 flat angles P-C4'-P energy: -33.118 tors. eta vs tors. theta energy: -71.643 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: 6 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -957.101684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.101684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.301684 (E_RNA) where: Base-Base interactions energy: -529.475 where: short stacking energy: -221.061 Base-Backbone interact. energy: 0.508 local terms energy: -273.335126 where: bonds (distance) C4'-P energy: -57.268 bonds (distance) P-C4' energy: -60.151 flat angles C4'-P-C4' energy: -57.736 flat angles P-C4'-P energy: -41.771 tors. eta vs tors. theta energy: -56.410 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: 9 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -920.859456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.859456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.059456 (E_RNA) where: Base-Base interactions energy: -486.232 where: short stacking energy: -200.392 Base-Backbone interact. energy: -0.975 local terms energy: -278.852589 where: bonds (distance) C4'-P energy: -70.387 bonds (distance) P-C4' energy: -61.930 flat angles C4'-P-C4' energy: -60.790 flat angles P-C4'-P energy: -36.403 tors. eta vs tors. theta energy: -49.344 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: 8 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -944.361286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.361286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.561286 (E_RNA) where: Base-Base interactions energy: -535.582 where: short stacking energy: -207.744 Base-Backbone interact. energy: -0.139 local terms energy: -253.839799 where: bonds (distance) C4'-P energy: -53.665 bonds (distance) P-C4' energy: -56.458 flat angles C4'-P-C4' energy: -59.097 flat angles P-C4'-P energy: -37.908 tors. eta vs tors. theta energy: -46.712 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: 96 Temperature: 0.900000 Total energy: -1404.779221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.779221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.579221 (E_RNA) where: Base-Base interactions energy: -887.127 where: short stacking energy: -370.192 Base-Backbone interact. energy: -0.784 local terms energy: -365.667782 where: bonds (distance) C4'-P energy: -69.226 bonds (distance) P-C4' energy: -65.314 flat angles C4'-P-C4' energy: -74.732 flat angles P-C4'-P energy: -47.099 tors. eta vs tors. theta energy: -109.296 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: 2, replica: 4 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -1366.123187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.123187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.723187 (E_RNA) where: Base-Base interactions energy: -854.002 where: short stacking energy: -342.764 Base-Backbone interact. energy: -0.948 local terms energy: -352.773953 where: bonds (distance) C4'-P energy: -59.397 bonds (distance) P-C4' energy: -66.736 flat angles C4'-P-C4' energy: -65.827 flat angles P-C4'-P energy: -54.201 tors. eta vs tors. theta energy: -106.613 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: 3, replica: 7 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -1309.688154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.688154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.288154 (E_RNA) where: Base-Base interactions energy: -808.793 where: short stacking energy: -318.896 Base-Backbone interact. energy: -0.489 local terms energy: -342.005662 where: bonds (distance) C4'-P energy: -68.308 bonds (distance) P-C4' energy: -60.667 flat angles C4'-P-C4' energy: -74.676 flat angles P-C4'-P energy: -47.425 tors. eta vs tors. theta energy: -90.929 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: 3 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -1249.849542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.849542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.449542 (E_RNA) where: Base-Base interactions energy: -759.219 where: short stacking energy: -308.527 Base-Backbone interact. energy: -0.337 local terms energy: -331.893249 where: bonds (distance) C4'-P energy: -57.092 bonds (distance) P-C4' energy: -61.026 flat angles C4'-P-C4' energy: -75.365 flat angles P-C4'-P energy: -51.637 tors. eta vs tors. theta energy: -86.773 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: 2 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -1206.543704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.543704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.743704 (E_RNA) where: Base-Base interactions energy: -712.895 where: short stacking energy: -294.840 Base-Backbone interact. energy: -1.001 local terms energy: -337.848253 where: bonds (distance) C4'-P energy: -57.155 bonds (distance) P-C4' energy: -76.919 flat angles C4'-P-C4' energy: -78.396 flat angles P-C4'-P energy: -43.467 tors. eta vs tors. theta energy: -81.912 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: 1 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -1131.798627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.798627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.198627 (E_RNA) where: Base-Base interactions energy: -676.907 where: short stacking energy: -296.438 Base-Backbone interact. energy: -0.777 local terms energy: -297.514044 where: bonds (distance) C4'-P energy: -45.314 bonds (distance) P-C4' energy: -54.062 flat angles C4'-P-C4' energy: -67.290 flat angles P-C4'-P energy: -48.452 tors. eta vs tors. theta energy: -82.396 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: 10 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -1084.237599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.237599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.637599 (E_RNA) where: Base-Base interactions energy: -633.058 where: short stacking energy: -261.453 Base-Backbone interact. energy: 2.077 local terms energy: -296.657056 where: bonds (distance) C4'-P energy: -53.273 bonds (distance) P-C4' energy: -66.678 flat angles C4'-P-C4' energy: -65.183 flat angles P-C4'-P energy: -39.962 tors. eta vs tors. theta energy: -71.561 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: 6 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -972.238510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.238510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.638510 (E_RNA) where: Base-Base interactions energy: -555.844 where: short stacking energy: -242.603 Base-Backbone interact. energy: -1.067 local terms energy: -258.727876 where: bonds (distance) C4'-P energy: -39.490 bonds (distance) P-C4' energy: -60.826 flat angles C4'-P-C4' energy: -62.880 flat angles P-C4'-P energy: -43.908 tors. eta vs tors. theta energy: -51.624 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: 96 Temperature: 1.300000 Total energy: -901.669611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.669611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.469611 (E_RNA) where: Base-Base interactions energy: -491.237 where: short stacking energy: -213.681 Base-Backbone interact. energy: 0.465 local terms energy: -259.697741 where: bonds (distance) C4'-P energy: -61.848 bonds (distance) P-C4' energy: -61.534 flat angles C4'-P-C4' energy: -47.255 flat angles P-C4'-P energy: -44.956 tors. eta vs tors. theta energy: -44.105 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: 10, replica: 8 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -879.747139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.747139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.347139 (E_RNA) where: Base-Base interactions energy: -473.519 where: short stacking energy: -185.239 Base-Backbone interact. energy: -2.326 local terms energy: -245.501814 where: bonds (distance) C4'-P energy: -43.092 bonds (distance) P-C4' energy: -54.174 flat angles C4'-P-C4' energy: -64.438 flat angles P-C4'-P energy: -42.810 tors. eta vs tors. theta energy: -40.987 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: 5 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1395.186583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.186583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.386583 (E_RNA) where: Base-Base interactions energy: -863.656 where: short stacking energy: -354.118 Base-Backbone interact. energy: -0.827 local terms energy: -375.903242 where: bonds (distance) C4'-P energy: -75.900 bonds (distance) P-C4' energy: -67.124 flat angles C4'-P-C4' energy: -77.306 flat angles P-C4'-P energy: -50.920 tors. eta vs tors. theta energy: -104.654 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: 2, replica: 4 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -1366.054116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.054116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.654116 (E_RNA) where: Base-Base interactions energy: -860.744 where: short stacking energy: -355.667 Base-Backbone interact. energy: -0.641 local terms energy: -346.269275 where: bonds (distance) C4'-P energy: -51.522 bonds (distance) P-C4' energy: -64.418 flat angles C4'-P-C4' energy: -79.684 flat angles P-C4'-P energy: -49.999 tors. eta vs tors. theta energy: -100.646 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: 3, replica: 7 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -1292.456360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.456360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.656360 (E_RNA) where: Base-Base interactions energy: -793.930 where: short stacking energy: -319.797 Base-Backbone interact. energy: -0.436 local terms energy: -343.289732 where: bonds (distance) C4'-P energy: -64.512 bonds (distance) P-C4' energy: -66.143 flat angles C4'-P-C4' energy: -73.849 flat angles P-C4'-P energy: -41.198 tors. eta vs tors. theta energy: -97.587 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: 97 Temperature: 1.050000 Total energy: -1228.969621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.969621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.769621 (E_RNA) where: Base-Base interactions energy: -761.780 where: short stacking energy: -326.259 Base-Backbone interact. energy: -0.290 local terms energy: -315.699891 where: bonds (distance) C4'-P energy: -49.911 bonds (distance) P-C4' energy: -57.129 flat angles C4'-P-C4' energy: -68.951 flat angles P-C4'-P energy: -50.635 tors. eta vs tors. theta energy: -89.073 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: 5, replica: 3 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -1208.996175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.996175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.396175 (E_RNA) where: Base-Base interactions energy: -733.141 where: short stacking energy: -309.864 Base-Backbone interact. energy: 1.803 local terms energy: -321.058558 where: bonds (distance) C4'-P energy: -49.452 bonds (distance) P-C4' energy: -65.213 flat angles C4'-P-C4' energy: -72.696 flat angles P-C4'-P energy: -48.549 tors. eta vs tors. theta energy: -85.148 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: 97 Temperature: 1.150000 Total energy: -1114.699648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.699648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.299648 (E_RNA) where: Base-Base interactions energy: -648.568 where: short stacking energy: -277.163 Base-Backbone interact. energy: -3.475 local terms energy: -304.256681 where: bonds (distance) C4'-P energy: -53.932 bonds (distance) P-C4' energy: -66.683 flat angles C4'-P-C4' energy: -72.308 flat angles P-C4'-P energy: -34.748 tors. eta vs tors. theta energy: -76.585 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: 1 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -1133.179382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.179382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.379382 (E_RNA) where: Base-Base interactions energy: -662.177 where: short stacking energy: -287.354 Base-Backbone interact. energy: -2.322 local terms energy: -313.880113 where: bonds (distance) C4'-P energy: -54.259 bonds (distance) P-C4' energy: -60.635 flat angles C4'-P-C4' energy: -66.790 flat angles P-C4'-P energy: -55.219 tors. eta vs tors. theta energy: -76.977 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: 6 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -949.371771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.371771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.171771 (E_RNA) where: Base-Base interactions energy: -526.151 where: short stacking energy: -231.477 Base-Backbone interact. energy: 1.225 local terms energy: -273.245854 where: bonds (distance) C4'-P energy: -47.154 bonds (distance) P-C4' energy: -61.332 flat angles C4'-P-C4' energy: -63.670 flat angles P-C4'-P energy: -39.933 tors. eta vs tors. theta energy: -61.157 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: 9 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -920.782322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.782322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.982322 (E_RNA) where: Base-Base interactions energy: -508.393 where: short stacking energy: -218.546 Base-Backbone interact. energy: -0.733 local terms energy: -256.856098 where: bonds (distance) C4'-P energy: -53.256 bonds (distance) P-C4' energy: -54.488 flat angles C4'-P-C4' energy: -56.234 flat angles P-C4'-P energy: -35.703 tors. eta vs tors. theta energy: -57.175 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: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -912.578338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.578338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.978338 (E_RNA) where: Base-Base interactions energy: -484.979 where: short stacking energy: -213.208 Base-Backbone interact. energy: 2.673 local terms energy: -273.672647 where: bonds (distance) C4'-P energy: -60.707 bonds (distance) P-C4' energy: -60.492 flat angles C4'-P-C4' energy: -59.691 flat angles P-C4'-P energy: -38.175 tors. eta vs tors. theta energy: -54.607 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: 5 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1425.583130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.583130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.183130 (E_RNA) where: Base-Base interactions energy: -881.653 where: short stacking energy: -376.633 Base-Backbone interact. energy: -2.479 local terms energy: -383.050865 where: bonds (distance) C4'-P energy: -64.164 bonds (distance) P-C4' energy: -76.232 flat angles C4'-P-C4' energy: -79.068 flat angles P-C4'-P energy: -53.896 tors. eta vs tors. theta energy: -109.691 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: 2, replica: 4 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -1349.248005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.248005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.848005 (E_RNA) where: Base-Base interactions energy: -812.287 where: short stacking energy: -323.191 Base-Backbone interact. energy: 0.950 local terms energy: -379.510590 where: bonds (distance) C4'-P energy: -69.206 bonds (distance) P-C4' energy: -72.940 flat angles C4'-P-C4' energy: -78.878 flat angles P-C4'-P energy: -53.468 tors. eta vs tors. theta energy: -105.019 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: 3, replica: 2 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -1310.628034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.628034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.828034 (E_RNA) where: Base-Base interactions energy: -787.021 where: short stacking energy: -338.158 Base-Backbone interact. energy: -1.342 local terms energy: -367.465465 where: bonds (distance) C4'-P energy: -71.902 bonds (distance) P-C4' energy: -68.497 flat angles C4'-P-C4' energy: -72.521 flat angles P-C4'-P energy: -49.758 tors. eta vs tors. theta energy: -104.788 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: 98 Temperature: 1.050000 Total energy: -1244.340071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.340071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.740071 (E_RNA) where: Base-Base interactions energy: -745.068 where: short stacking energy: -304.223 Base-Backbone interact. energy: -1.189 local terms energy: -341.483511 where: bonds (distance) C4'-P energy: -58.901 bonds (distance) P-C4' energy: -68.174 flat angles C4'-P-C4' energy: -73.957 flat angles P-C4'-P energy: -47.304 tors. eta vs tors. theta energy: -93.148 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: 98 Temperature: 1.100000 Total energy: -1209.948382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.948382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.548382 (E_RNA) where: Base-Base interactions energy: -703.492 where: short stacking energy: -303.287 Base-Backbone interact. energy: -2.743 local terms energy: -345.314331 where: bonds (distance) C4'-P energy: -67.768 bonds (distance) P-C4' energy: -62.361 flat angles C4'-P-C4' energy: -79.479 flat angles P-C4'-P energy: -39.642 tors. eta vs tors. theta energy: -96.065 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: 98 Temperature: 1.150000 Total energy: -1099.472692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.472692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.072692 (E_RNA) where: Base-Base interactions energy: -643.519 where: short stacking energy: -269.269 Base-Backbone interact. energy: -1.414 local terms energy: -296.139564 where: bonds (distance) C4'-P energy: -45.455 bonds (distance) P-C4' energy: -64.155 flat angles C4'-P-C4' energy: -65.446 flat angles P-C4'-P energy: -42.932 tors. eta vs tors. theta energy: -78.151 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: 1 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -1086.469913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.469913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.869913 (E_RNA) where: Base-Base interactions energy: -645.058 where: short stacking energy: -270.780 Base-Backbone interact. energy: -2.285 local terms energy: -282.526851 where: bonds (distance) C4'-P energy: -57.781 bonds (distance) P-C4' energy: -56.276 flat angles C4'-P-C4' energy: -62.526 flat angles P-C4'-P energy: -38.507 tors. eta vs tors. theta energy: -67.437 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: 6 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -939.763159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.763159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.763159 (E_RNA) where: Base-Base interactions energy: -514.079 where: short stacking energy: -233.436 Base-Backbone interact. energy: -1.687 local terms energy: -270.997679 where: bonds (distance) C4'-P energy: -62.842 bonds (distance) P-C4' energy: -50.294 flat angles C4'-P-C4' energy: -57.550 flat angles P-C4'-P energy: -43.753 tors. eta vs tors. theta energy: -56.559 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: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -918.336045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.336045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.736045 (E_RNA) where: Base-Base interactions energy: -487.071 where: short stacking energy: -195.830 Base-Backbone interact. energy: -0.990 local terms energy: -273.675903 where: bonds (distance) C4'-P energy: -57.029 bonds (distance) P-C4' energy: -65.466 flat angles C4'-P-C4' energy: -58.936 flat angles P-C4'-P energy: -38.864 tors. eta vs tors. theta energy: -53.380 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: 9 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -876.508668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.508668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.908668 (E_RNA) where: Base-Base interactions energy: -474.292 where: short stacking energy: -186.895 Base-Backbone interact. energy: 0.759 local terms energy: -246.376359 where: bonds (distance) C4'-P energy: -48.370 bonds (distance) P-C4' energy: -64.026 flat angles C4'-P-C4' energy: -55.459 flat angles P-C4'-P energy: -35.398 tors. eta vs tors. theta energy: -43.125 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: 5 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1404.731063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.731063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.331063 (E_RNA) where: Base-Base interactions energy: -857.997 where: short stacking energy: -364.505 Base-Backbone interact. energy: -0.385 local terms energy: -387.949140 where: bonds (distance) C4'-P energy: -70.775 bonds (distance) P-C4' energy: -69.595 flat angles C4'-P-C4' energy: -81.442 flat angles P-C4'-P energy: -53.919 tors. eta vs tors. theta energy: -112.219 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: 2, replica: 4 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -1388.604238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.604238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.004238 (E_RNA) where: Base-Base interactions energy: -886.764 where: short stacking energy: -358.970 Base-Backbone interact. energy: -0.946 local terms energy: -344.293939 where: bonds (distance) C4'-P energy: -46.082 bonds (distance) P-C4' energy: -71.203 flat angles C4'-P-C4' energy: -78.070 flat angles P-C4'-P energy: -45.416 tors. eta vs tors. theta energy: -103.523 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: 99 Temperature: 1.000000 Total energy: -1293.758118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.758118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.158118 (E_RNA) where: Base-Base interactions energy: -767.376 where: short stacking energy: -317.826 Base-Backbone interact. energy: -1.491 local terms energy: -368.291170 where: bonds (distance) C4'-P energy: -50.376 bonds (distance) P-C4' energy: -75.130 flat angles C4'-P-C4' energy: -82.430 flat angles P-C4'-P energy: -52.065 tors. eta vs tors. theta energy: -108.289 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: 7 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -1225.196916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.196916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.396916 (E_RNA) where: Base-Base interactions energy: -733.564 where: short stacking energy: -308.358 Base-Backbone interact. energy: -0.920 local terms energy: -335.913022 where: bonds (distance) C4'-P energy: -64.369 bonds (distance) P-C4' energy: -66.696 flat angles C4'-P-C4' energy: -67.529 flat angles P-C4'-P energy: -50.516 tors. eta vs tors. theta energy: -86.804 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: 3 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -1191.231732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.231732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.431732 (E_RNA) where: Base-Base interactions energy: -698.474 where: short stacking energy: -289.904 Base-Backbone interact. energy: 0.675 local terms energy: -338.632507 where: bonds (distance) C4'-P energy: -68.834 bonds (distance) P-C4' energy: -58.915 flat angles C4'-P-C4' energy: -76.225 flat angles P-C4'-P energy: -47.576 tors. eta vs tors. theta energy: -87.083 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: 1 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -1096.830483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.830483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.830483 (E_RNA) where: Base-Base interactions energy: -621.916 where: short stacking energy: -249.500 Base-Backbone interact. energy: -0.802 local terms energy: -321.112476 where: bonds (distance) C4'-P energy: -58.852 bonds (distance) P-C4' energy: -75.541 flat angles C4'-P-C4' energy: -64.128 flat angles P-C4'-P energy: -47.151 tors. eta vs tors. theta energy: -75.441 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: 10 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -1116.564242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.564242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.564242 (E_RNA) where: Base-Base interactions energy: -664.635 where: short stacking energy: -285.051 Base-Backbone interact. energy: -1.584 local terms energy: -297.345472 where: bonds (distance) C4'-P energy: -53.360 bonds (distance) P-C4' energy: -64.291 flat angles C4'-P-C4' energy: -61.015 flat angles P-C4'-P energy: -40.568 tors. eta vs tors. theta energy: -78.112 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: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -927.740761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.740761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.340761 (E_RNA) where: Base-Base interactions energy: -515.164 where: short stacking energy: -220.681 Base-Backbone interact. energy: -0.527 local terms energy: -262.649644 where: bonds (distance) C4'-P energy: -55.943 bonds (distance) P-C4' energy: -54.796 flat angles C4'-P-C4' energy: -53.665 flat angles P-C4'-P energy: -40.808 tors. eta vs tors. theta energy: -57.438 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -902.884244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.884244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.884244 (E_RNA) where: Base-Base interactions energy: -495.864 where: short stacking energy: -215.955 Base-Backbone interact. energy: 0.524 local terms energy: -254.544497 where: bonds (distance) C4'-P energy: -59.598 bonds (distance) P-C4' energy: -58.111 flat angles C4'-P-C4' energy: -61.909 flat angles P-C4'-P energy: -32.890 tors. eta vs tors. theta energy: -42.037 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: 9 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -905.382320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.382320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.782320 (E_RNA) where: Base-Base interactions energy: -505.021 where: short stacking energy: -207.011 Base-Backbone interact. energy: -0.157 local terms energy: -243.604980 where: bonds (distance) C4'-P energy: -51.125 bonds (distance) P-C4' energy: -65.072 flat angles C4'-P-C4' energy: -45.481 flat angles P-C4'-P energy: -31.404 tors. eta vs tors. theta energy: -50.523 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: 4 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1435.646991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.646991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.246991 (E_RNA) where: Base-Base interactions energy: -919.028 where: short stacking energy: -378.958 Base-Backbone interact. energy: -0.459 local terms energy: -357.759551 where: bonds (distance) C4'-P energy: -49.077 bonds (distance) P-C4' energy: -74.849 flat angles C4'-P-C4' energy: -75.565 flat angles P-C4'-P energy: -50.794 tors. eta vs tors. theta energy: -107.474 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: 2, replica: 5 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -1356.467506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.467506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.067506 (E_RNA) where: Base-Base interactions energy: -830.259 where: short stacking energy: -347.203 Base-Backbone interact. energy: -2.069 local terms energy: -365.739377 where: bonds (distance) C4'-P energy: -70.156 bonds (distance) P-C4' energy: -69.136 flat angles C4'-P-C4' energy: -75.857 flat angles P-C4'-P energy: -49.783 tors. eta vs tors. theta energy: -100.808 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: 3, replica: 2 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -1276.993121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.993121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.193121 (E_RNA) where: Base-Base interactions energy: -770.786 where: short stacking energy: -332.550 Base-Backbone interact. energy: -0.766 local terms energy: -350.641141 where: bonds (distance) C4'-P energy: -55.316 bonds (distance) P-C4' energy: -65.647 flat angles C4'-P-C4' energy: -83.301 flat angles P-C4'-P energy: -45.213 tors. eta vs tors. theta energy: -101.163 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: 100 Temperature: 1.050000 Total energy: -1187.504882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.504882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.704882 (E_RNA) where: Base-Base interactions energy: -731.573 where: short stacking energy: -287.085 Base-Backbone interact. energy: 1.128 local terms energy: -302.259492 where: bonds (distance) C4'-P energy: -52.023 bonds (distance) P-C4' energy: -58.249 flat angles C4'-P-C4' energy: -69.714 flat angles P-C4'-P energy: -46.143 tors. eta vs tors. theta energy: -76.130 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: 3 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -1177.624518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.624518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.424518 (E_RNA) where: Base-Base interactions energy: -696.761 where: short stacking energy: -307.763 Base-Backbone interact. energy: 0.954 local terms energy: -330.616782 where: bonds (distance) C4'-P energy: -63.039 bonds (distance) P-C4' energy: -55.238 flat angles C4'-P-C4' energy: -75.170 flat angles P-C4'-P energy: -43.493 tors. eta vs tors. theta energy: -93.677 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: 100 Temperature: 1.150000 Total energy: -1117.284505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.284505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.884505 (E_RNA) where: Base-Base interactions energy: -646.210 where: short stacking energy: -266.153 Base-Backbone interact. energy: -1.806 local terms energy: -319.867899 where: bonds (distance) C4'-P energy: -66.615 bonds (distance) P-C4' energy: -60.806 flat angles C4'-P-C4' energy: -68.805 flat angles P-C4'-P energy: -43.634 tors. eta vs tors. theta energy: -80.008 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: 10 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -1122.409511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.409511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.809511 (E_RNA) where: Base-Base interactions energy: -660.909 where: short stacking energy: -291.375 Base-Backbone interact. energy: 1.687 local terms energy: -306.587686 where: bonds (distance) C4'-P energy: -60.569 bonds (distance) P-C4' energy: -47.969 flat angles C4'-P-C4' energy: -75.938 flat angles P-C4'-P energy: -46.407 tors. eta vs tors. theta energy: -75.704 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: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -924.798728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.798728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.998728 (E_RNA) where: Base-Base interactions energy: -501.937 where: short stacking energy: -205.832 Base-Backbone interact. energy: 1.835 local terms energy: -269.896411 where: bonds (distance) C4'-P energy: -56.234 bonds (distance) P-C4' energy: -71.212 flat angles C4'-P-C4' energy: -63.575 flat angles P-C4'-P energy: -37.260 tors. eta vs tors. theta energy: -41.615 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: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -915.261061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.261061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.861061 (E_RNA) where: Base-Base interactions energy: -519.817 where: short stacking energy: -225.281 Base-Backbone interact. energy: 0.589 local terms energy: -246.633092 where: bonds (distance) C4'-P energy: -46.034 bonds (distance) P-C4' energy: -55.278 flat angles C4'-P-C4' energy: -62.615 flat angles P-C4'-P energy: -28.128 tors. eta vs tors. theta energy: -54.577 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: 6 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -922.955822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.955822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.355822 (E_RNA) where: Base-Base interactions energy: -524.071 where: short stacking energy: -213.983 Base-Backbone interact. energy: -0.951 local terms energy: -241.333920 where: bonds (distance) C4'-P energy: -39.909 bonds (distance) P-C4' energy: -46.376 flat angles C4'-P-C4' energy: -58.893 flat angles P-C4'-P energy: -42.066 tors. eta vs tors. theta energy: -54.090 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: 4 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1398.222259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.222259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.822259 (E_RNA) where: Base-Base interactions energy: -867.578 where: short stacking energy: -342.894 Base-Backbone interact. energy: -2.707 local terms energy: -369.536637 where: bonds (distance) C4'-P energy: -61.906 bonds (distance) P-C4' energy: -71.323 flat angles C4'-P-C4' energy: -77.165 flat angles P-C4'-P energy: -50.660 tors. eta vs tors. theta energy: -108.482 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: 2, replica: 5 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -1381.048639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.048639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.248639 (E_RNA) where: Base-Base interactions energy: -849.222 where: short stacking energy: -335.979 Base-Backbone interact. energy: -0.726 local terms energy: -376.301346 where: bonds (distance) C4'-P energy: -63.429 bonds (distance) P-C4' energy: -73.083 flat angles C4'-P-C4' energy: -78.896 flat angles P-C4'-P energy: -54.115 tors. eta vs tors. theta energy: -106.779 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: 101 Temperature: 1.000000 Total energy: -1307.778477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.778477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.378477 (E_RNA) where: Base-Base interactions energy: -799.822 where: short stacking energy: -342.419 Base-Backbone interact. energy: -0.788 local terms energy: -348.768174 where: bonds (distance) C4'-P energy: -58.340 bonds (distance) P-C4' energy: -66.740 flat angles C4'-P-C4' energy: -74.532 flat angles P-C4'-P energy: -46.638 tors. eta vs tors. theta energy: -102.518 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: 101 Temperature: 1.050000 Total energy: -1224.340650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.340650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.140650 (E_RNA) where: Base-Base interactions energy: -749.913 where: short stacking energy: -323.054 Base-Backbone interact. energy: -0.540 local terms energy: -322.688228 where: bonds (distance) C4'-P energy: -55.015 bonds (distance) P-C4' energy: -55.386 flat angles C4'-P-C4' energy: -70.869 flat angles P-C4'-P energy: -49.325 tors. eta vs tors. theta energy: -92.093 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: 5, replica: 3 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -1186.439401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.439401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.039401 (E_RNA) where: Base-Base interactions energy: -709.576 where: short stacking energy: -299.607 Base-Backbone interact. energy: 1.317 local terms energy: -319.780300 where: bonds (distance) C4'-P energy: -53.269 bonds (distance) P-C4' energy: -60.330 flat angles C4'-P-C4' energy: -67.556 flat angles P-C4'-P energy: -49.054 tors. eta vs tors. theta energy: -89.570 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: 101 Temperature: 1.150000 Total energy: -1112.430412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.430412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.630412 (E_RNA) where: Base-Base interactions energy: -687.552 where: short stacking energy: -277.468 Base-Backbone interact. energy: -1.418 local terms energy: -268.660257 where: bonds (distance) C4'-P energy: -55.354 bonds (distance) P-C4' energy: -48.675 flat angles C4'-P-C4' energy: -63.525 flat angles P-C4'-P energy: -33.172 tors. eta vs tors. theta energy: -67.934 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: 1 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -1056.222404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.222404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.222404 (E_RNA) where: Base-Base interactions energy: -610.227 where: short stacking energy: -277.009 Base-Backbone interact. energy: -0.905 local terms energy: -292.091206 where: bonds (distance) C4'-P energy: -57.622 bonds (distance) P-C4' energy: -55.961 flat angles C4'-P-C4' energy: -60.997 flat angles P-C4'-P energy: -40.575 tors. eta vs tors. theta energy: -76.936 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: 9 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -934.554401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.554401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.954401 (E_RNA) where: Base-Base interactions energy: -503.460 where: short stacking energy: -202.104 Base-Backbone interact. energy: 0.287 local terms energy: -274.781917 where: bonds (distance) C4'-P energy: -52.407 bonds (distance) P-C4' energy: -66.410 flat angles C4'-P-C4' energy: -57.244 flat angles P-C4'-P energy: -50.028 tors. eta vs tors. theta energy: -48.693 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: 8 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -939.827793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.827793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.427793 (E_RNA) where: Base-Base interactions energy: -500.844 where: short stacking energy: -202.961 Base-Backbone interact. energy: 1.586 local terms energy: -282.169340 where: bonds (distance) C4'-P energy: -65.929 bonds (distance) P-C4' energy: -70.592 flat angles C4'-P-C4' energy: -65.785 flat angles P-C4'-P energy: -36.426 tors. eta vs tors. theta energy: -43.437 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: 6 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -902.767021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.767021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.767021 (E_RNA) where: Base-Base interactions energy: -515.440 where: short stacking energy: -227.402 Base-Backbone interact. energy: 1.087 local terms energy: -235.414075 where: bonds (distance) C4'-P energy: -54.479 bonds (distance) P-C4' energy: -46.425 flat angles C4'-P-C4' energy: -45.037 flat angles P-C4'-P energy: -38.085 tors. eta vs tors. theta energy: -51.387 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: 1, replica: 5 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1395.797888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.797888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.997888 (E_RNA) where: Base-Base interactions energy: -861.472 where: short stacking energy: -353.274 Base-Backbone interact. energy: -0.850 local terms energy: -378.675835 where: bonds (distance) C4'-P energy: -66.382 bonds (distance) P-C4' energy: -67.562 flat angles C4'-P-C4' energy: -82.992 flat angles P-C4'-P energy: -52.184 tors. eta vs tors. theta energy: -109.555 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: 2, replica: 4 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -1386.670560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.670560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.070560 (E_RNA) where: Base-Base interactions energy: -872.649 where: short stacking energy: -346.954 Base-Backbone interact. energy: -3.231 local terms energy: -354.190463 where: bonds (distance) C4'-P energy: -59.924 bonds (distance) P-C4' energy: -56.020 flat angles C4'-P-C4' energy: -80.840 flat angles P-C4'-P energy: -54.577 tors. eta vs tors. theta energy: -102.830 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: 102 Temperature: 1.000000 Total energy: -1303.714326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.714326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.914326 (E_RNA) where: Base-Base interactions energy: -793.977 where: short stacking energy: -344.092 Base-Backbone interact. energy: -2.002 local terms energy: -352.935887 where: bonds (distance) C4'-P energy: -50.836 bonds (distance) P-C4' energy: -77.753 flat angles C4'-P-C4' energy: -69.517 flat angles P-C4'-P energy: -50.013 tors. eta vs tors. theta energy: -104.818 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -1253.609628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.609628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.809628 (E_RNA) where: Base-Base interactions energy: -761.047 where: short stacking energy: -331.554 Base-Backbone interact. energy: 0.201 local terms energy: -337.963835 where: bonds (distance) C4'-P energy: -61.030 bonds (distance) P-C4' energy: -53.110 flat angles C4'-P-C4' energy: -78.434 flat angles P-C4'-P energy: -56.263 tors. eta vs tors. theta energy: -89.128 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: 5, replica: 3 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -1205.360651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.360651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.760651 (E_RNA) where: Base-Base interactions energy: -724.995 where: short stacking energy: -308.960 Base-Backbone interact. energy: -0.701 local terms energy: -323.064489 where: bonds (distance) C4'-P energy: -49.338 bonds (distance) P-C4' energy: -61.446 flat angles C4'-P-C4' energy: -72.374 flat angles P-C4'-P energy: -51.050 tors. eta vs tors. theta energy: -88.856 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: 102 Temperature: 1.150000 Total energy: -1137.598208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.598208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.998208 (E_RNA) where: Base-Base interactions energy: -670.368 where: short stacking energy: -298.289 Base-Backbone interact. energy: -1.518 local terms energy: -309.112494 where: bonds (distance) C4'-P energy: -57.868 bonds (distance) P-C4' energy: -56.140 flat angles C4'-P-C4' energy: -79.188 flat angles P-C4'-P energy: -36.073 tors. eta vs tors. theta energy: -79.844 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: 9 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -966.864695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.864695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.664695 (E_RNA) where: Base-Base interactions energy: -552.128 where: short stacking energy: -240.561 Base-Backbone interact. energy: 1.925 local terms energy: -265.461485 where: bonds (distance) C4'-P energy: -61.247 bonds (distance) P-C4' energy: -50.542 flat angles C4'-P-C4' energy: -65.121 flat angles P-C4'-P energy: -35.529 tors. eta vs tors. theta energy: -53.023 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: 1 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -1010.437453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.437453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.837453 (E_RNA) where: Base-Base interactions energy: -579.061 where: short stacking energy: -243.036 Base-Backbone interact. energy: 2.206 local terms energy: -276.982368 where: bonds (distance) C4'-P energy: -50.043 bonds (distance) P-C4' energy: -60.275 flat angles C4'-P-C4' energy: -78.487 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -64.724 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: 6 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -930.274859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.274859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.474859 (E_RNA) where: Base-Base interactions energy: -512.697 where: short stacking energy: -218.623 Base-Backbone interact. energy: 0.070 local terms energy: -262.847470 where: bonds (distance) C4'-P energy: -64.201 bonds (distance) P-C4' energy: -55.447 flat angles C4'-P-C4' energy: -62.270 flat angles P-C4'-P energy: -30.923 tors. eta vs tors. theta energy: -50.007 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: 8 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -908.184294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.184294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.584294 (E_RNA) where: Base-Base interactions energy: -493.544 where: short stacking energy: -218.407 Base-Backbone interact. energy: -0.244 local terms energy: -257.796900 where: bonds (distance) C4'-P energy: -52.512 bonds (distance) P-C4' energy: -57.830 flat angles C4'-P-C4' energy: -62.039 flat angles P-C4'-P energy: -36.009 tors. eta vs tors. theta energy: -49.408 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: 1, replica: 5 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1416.680046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.680046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.080046 (E_RNA) where: Base-Base interactions energy: -896.860 where: short stacking energy: -363.066 Base-Backbone interact. energy: -1.961 local terms energy: -361.258390 where: bonds (distance) C4'-P energy: -61.328 bonds (distance) P-C4' energy: -68.810 flat angles C4'-P-C4' energy: -72.153 flat angles P-C4'-P energy: -54.533 tors. eta vs tors. theta energy: -104.435 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: 2, replica: 2 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -1313.893745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.893745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.493745 (E_RNA) where: Base-Base interactions energy: -792.950 where: short stacking energy: -349.410 Base-Backbone interact. energy: -0.996 local terms energy: -361.547511 where: bonds (distance) C4'-P energy: -64.027 bonds (distance) P-C4' energy: -61.364 flat angles C4'-P-C4' energy: -81.903 flat angles P-C4'-P energy: -52.916 tors. eta vs tors. theta energy: -101.337 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: 3, replica: 4 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -1392.732577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.732577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.132577 (E_RNA) where: Base-Base interactions energy: -875.303 where: short stacking energy: -357.404 Base-Backbone interact. energy: -1.802 local terms energy: -359.027606 where: bonds (distance) C4'-P energy: -59.076 bonds (distance) P-C4' energy: -63.386 flat angles C4'-P-C4' energy: -74.689 flat angles P-C4'-P energy: -53.194 tors. eta vs tors. theta energy: -108.683 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: 7 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -1288.011143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.011143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.611143 (E_RNA) where: Base-Base interactions energy: -781.914 where: short stacking energy: -329.786 Base-Backbone interact. energy: -0.934 local terms energy: -346.762925 where: bonds (distance) C4'-P energy: -65.131 bonds (distance) P-C4' energy: -56.530 flat angles C4'-P-C4' energy: -73.327 flat angles P-C4'-P energy: -53.735 tors. eta vs tors. theta energy: -98.040 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: 3 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -1208.382554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.382554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.982554 (E_RNA) where: Base-Base interactions energy: -711.402 where: short stacking energy: -298.185 Base-Backbone interact. energy: -1.886 local terms energy: -336.694469 where: bonds (distance) C4'-P energy: -61.027 bonds (distance) P-C4' energy: -65.965 flat angles C4'-P-C4' energy: -71.057 flat angles P-C4'-P energy: -45.492 tors. eta vs tors. theta energy: -93.153 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: 103 Temperature: 1.150000 Total energy: -1139.142190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.142190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.742190 (E_RNA) where: Base-Base interactions energy: -667.370 where: short stacking energy: -297.921 Base-Backbone interact. energy: 1.395 local terms energy: -314.766690 where: bonds (distance) C4'-P energy: -51.726 bonds (distance) P-C4' energy: -55.521 flat angles C4'-P-C4' energy: -69.823 flat angles P-C4'-P energy: -39.358 tors. eta vs tors. theta energy: -98.339 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: 9 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -989.430375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.430375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.830375 (E_RNA) where: Base-Base interactions energy: -566.110 where: short stacking energy: -247.492 Base-Backbone interact. energy: -2.836 local terms energy: -263.884430 where: bonds (distance) C4'-P energy: -41.675 bonds (distance) P-C4' energy: -55.050 flat angles C4'-P-C4' energy: -58.391 flat angles P-C4'-P energy: -39.680 tors. eta vs tors. theta energy: -69.089 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: 6 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -959.396747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.396747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.596747 (E_RNA) where: Base-Base interactions energy: -515.983 where: short stacking energy: -218.925 Base-Backbone interact. energy: 0.491 local terms energy: -289.105313 where: bonds (distance) C4'-P energy: -51.100 bonds (distance) P-C4' energy: -60.037 flat angles C4'-P-C4' energy: -66.366 flat angles P-C4'-P energy: -49.046 tors. eta vs tors. theta energy: -62.557 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: 1 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -942.800792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.800792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.400792 (E_RNA) where: Base-Base interactions energy: -529.411 where: short stacking energy: -207.792 Base-Backbone interact. energy: -0.693 local terms energy: -254.296551 where: bonds (distance) C4'-P energy: -58.165 bonds (distance) P-C4' energy: -51.395 flat angles C4'-P-C4' energy: -55.657 flat angles P-C4'-P energy: -44.962 tors. eta vs tors. theta energy: -44.118 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: 8 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -876.376120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.376120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.776120 (E_RNA) where: Base-Base interactions energy: -486.309 where: short stacking energy: -212.598 Base-Backbone interact. energy: 0.263 local terms energy: -242.730021 where: bonds (distance) C4'-P energy: -57.119 bonds (distance) P-C4' energy: -63.566 flat angles C4'-P-C4' energy: -50.050 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -46.487 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: 1, replica: 5 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1413.607012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.607012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.207012 (E_RNA) where: Base-Base interactions energy: -879.479 where: short stacking energy: -361.757 Base-Backbone interact. energy: -0.903 local terms energy: -374.825126 where: bonds (distance) C4'-P energy: -60.512 bonds (distance) P-C4' energy: -68.779 flat angles C4'-P-C4' energy: -81.980 flat angles P-C4'-P energy: -54.093 tors. eta vs tors. theta energy: -109.462 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: 2, replica: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -1316.710573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.710573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.110573 (E_RNA) where: Base-Base interactions energy: -795.637 where: short stacking energy: -353.650 Base-Backbone interact. energy: -0.793 local terms energy: -363.681218 where: bonds (distance) C4'-P energy: -62.395 bonds (distance) P-C4' energy: -61.826 flat angles C4'-P-C4' energy: -84.030 flat angles P-C4'-P energy: -47.177 tors. eta vs tors. theta energy: -108.252 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: 4 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -1383.328974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.328974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.728974 (E_RNA) where: Base-Base interactions energy: -859.902 where: short stacking energy: -350.033 Base-Backbone interact. energy: 2.334 local terms energy: -369.160583 where: bonds (distance) C4'-P energy: -58.210 bonds (distance) P-C4' energy: -73.609 flat angles C4'-P-C4' energy: -78.354 flat angles P-C4'-P energy: -48.100 tors. eta vs tors. theta energy: -110.887 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: 7 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -1228.066427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.066427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.466427 (E_RNA) where: Base-Base interactions energy: -747.400 where: short stacking energy: -300.360 Base-Backbone interact. energy: -2.051 local terms energy: -322.015368 where: bonds (distance) C4'-P energy: -64.685 bonds (distance) P-C4' energy: -62.981 flat angles C4'-P-C4' energy: -65.082 flat angles P-C4'-P energy: -41.791 tors. eta vs tors. theta energy: -87.476 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: 104 Temperature: 1.100000 Total energy: -1209.148430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.148430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.748430 (E_RNA) where: Base-Base interactions energy: -721.838 where: short stacking energy: -313.837 Base-Backbone interact. energy: 0.323 local terms energy: -329.233883 where: bonds (distance) C4'-P energy: -55.333 bonds (distance) P-C4' energy: -70.559 flat angles C4'-P-C4' energy: -69.015 flat angles P-C4'-P energy: -40.868 tors. eta vs tors. theta energy: -93.458 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: 104 Temperature: 1.150000 Total energy: -1153.151573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.151573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.551573 (E_RNA) where: Base-Base interactions energy: -690.507 where: short stacking energy: -283.546 Base-Backbone interact. energy: -1.614 local terms energy: -304.430075 where: bonds (distance) C4'-P energy: -48.122 bonds (distance) P-C4' energy: -54.835 flat angles C4'-P-C4' energy: -68.384 flat angles P-C4'-P energy: -48.339 tors. eta vs tors. theta energy: -84.749 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: 9 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -1020.795563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.795563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.595563 (E_RNA) where: Base-Base interactions energy: -580.270 where: short stacking energy: -257.067 Base-Backbone interact. energy: -0.205 local terms energy: -289.121078 where: bonds (distance) C4'-P energy: -64.505 bonds (distance) P-C4' energy: -53.407 flat angles C4'-P-C4' energy: -67.719 flat angles P-C4'-P energy: -39.304 tors. eta vs tors. theta energy: -64.186 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: 6 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -952.219589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.219589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.419589 (E_RNA) where: Base-Base interactions energy: -513.494 where: short stacking energy: -221.975 Base-Backbone interact. energy: -0.128 local terms energy: -283.797378 where: bonds (distance) C4'-P energy: -52.673 bonds (distance) P-C4' energy: -64.038 flat angles C4'-P-C4' energy: -63.126 flat angles P-C4'-P energy: -41.138 tors. eta vs tors. theta energy: -62.823 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: 8 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -917.692606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.692606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.892606 (E_RNA) where: Base-Base interactions energy: -525.231 where: short stacking energy: -217.019 Base-Backbone interact. energy: -0.741 local terms energy: -236.920590 where: bonds (distance) C4'-P energy: -46.082 bonds (distance) P-C4' energy: -56.055 flat angles C4'-P-C4' energy: -57.462 flat angles P-C4'-P energy: -33.584 tors. eta vs tors. theta energy: -43.738 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -889.750222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.750222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.150222 (E_RNA) where: Base-Base interactions energy: -509.691 where: short stacking energy: -202.755 Base-Backbone interact. energy: 0.676 local terms energy: -224.135290 where: bonds (distance) C4'-P energy: -48.527 bonds (distance) P-C4' energy: -53.084 flat angles C4'-P-C4' energy: -51.550 flat angles P-C4'-P energy: -34.099 tors. eta vs tors. theta energy: -36.875 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: 5 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1417.101182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.101182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.301182 (E_RNA) where: Base-Base interactions energy: -888.267 where: short stacking energy: -364.501 Base-Backbone interact. energy: -0.665 local terms energy: -373.369714 where: bonds (distance) C4'-P energy: -64.690 bonds (distance) P-C4' energy: -73.433 flat angles C4'-P-C4' energy: -79.410 flat angles P-C4'-P energy: -49.572 tors. eta vs tors. theta energy: -106.265 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: 2, replica: 4 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -1398.328482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.328482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.528482 (E_RNA) where: Base-Base interactions energy: -859.855 where: short stacking energy: -339.387 Base-Backbone interact. energy: -0.547 local terms energy: -383.125672 where: bonds (distance) C4'-P energy: -69.619 bonds (distance) P-C4' energy: -77.189 flat angles C4'-P-C4' energy: -81.039 flat angles P-C4'-P energy: -48.005 tors. eta vs tors. theta energy: -107.274 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: 105 Temperature: 1.000000 Total energy: -1285.435293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.435293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.835293 (E_RNA) where: Base-Base interactions energy: -769.161 where: short stacking energy: -329.455 Base-Backbone interact. energy: 1.798 local terms energy: -361.473069 where: bonds (distance) C4'-P energy: -66.348 bonds (distance) P-C4' energy: -66.751 flat angles C4'-P-C4' energy: -73.238 flat angles P-C4'-P energy: -54.320 tors. eta vs tors. theta energy: -100.817 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: 7 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -1237.504606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.504606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.104606 (E_RNA) where: Base-Base interactions energy: -736.585 where: short stacking energy: -323.696 Base-Backbone interact. energy: -0.894 local terms energy: -341.625719 where: bonds (distance) C4'-P energy: -69.682 bonds (distance) P-C4' energy: -69.081 flat angles C4'-P-C4' energy: -70.450 flat angles P-C4'-P energy: -42.690 tors. eta vs tors. theta energy: -89.723 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: 3 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -1207.189970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.189970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.589970 (E_RNA) where: Base-Base interactions energy: -718.017 where: short stacking energy: -303.327 Base-Backbone interact. energy: -0.449 local terms energy: -332.123958 where: bonds (distance) C4'-P energy: -75.183 bonds (distance) P-C4' energy: -59.378 flat angles C4'-P-C4' energy: -72.806 flat angles P-C4'-P energy: -42.657 tors. eta vs tors. theta energy: -82.100 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: 105 Temperature: 1.150000 Total energy: -1089.695112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.695112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.295112 (E_RNA) where: Base-Base interactions energy: -644.098 where: short stacking energy: -255.175 Base-Backbone interact. energy: -0.661 local terms energy: -295.536353 where: bonds (distance) C4'-P energy: -51.382 bonds (distance) P-C4' energy: -58.028 flat angles C4'-P-C4' energy: -73.932 flat angles P-C4'-P energy: -39.308 tors. eta vs tors. theta energy: -72.886 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: 9 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -980.281687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.281687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.281687 (E_RNA) where: Base-Base interactions energy: -552.246 where: short stacking energy: -256.459 Base-Backbone interact. energy: -0.369 local terms energy: -274.666165 where: bonds (distance) C4'-P energy: -60.657 bonds (distance) P-C4' energy: -51.425 flat angles C4'-P-C4' energy: -60.095 flat angles P-C4'-P energy: -38.168 tors. eta vs tors. theta energy: -64.322 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: 8 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -932.565765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.565765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.965765 (E_RNA) where: Base-Base interactions energy: -521.409 where: short stacking energy: -231.166 Base-Backbone interact. energy: -0.250 local terms energy: -254.306683 where: bonds (distance) C4'-P energy: -52.763 bonds (distance) P-C4' energy: -58.225 flat angles C4'-P-C4' energy: -55.640 flat angles P-C4'-P energy: -38.738 tors. eta vs tors. theta energy: -48.940 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: 6 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -950.825719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.825719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.425719 (E_RNA) where: Base-Base interactions energy: -512.114 where: short stacking energy: -217.923 Base-Backbone interact. energy: -1.047 local terms energy: -279.264493 where: bonds (distance) C4'-P energy: -55.729 bonds (distance) P-C4' energy: -66.668 flat angles C4'-P-C4' energy: -60.230 flat angles P-C4'-P energy: -39.228 tors. eta vs tors. theta energy: -57.410 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: 1 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -869.652776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.652776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.052776 (E_RNA) where: Base-Base interactions energy: -450.597 where: short stacking energy: -205.754 Base-Backbone interact. energy: 1.017 local terms energy: -263.472879 where: bonds (distance) C4'-P energy: -69.193 bonds (distance) P-C4' energy: -58.232 flat angles C4'-P-C4' energy: -52.303 flat angles P-C4'-P energy: -36.580 tors. eta vs tors. theta energy: -47.166 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: 4 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1425.346249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.346249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.546249 (E_RNA) where: Base-Base interactions energy: -895.154 where: short stacking energy: -359.374 Base-Backbone interact. energy: 0.741 local terms energy: -376.132920 where: bonds (distance) C4'-P energy: -64.627 bonds (distance) P-C4' energy: -72.095 flat angles C4'-P-C4' energy: -82.803 flat angles P-C4'-P energy: -50.257 tors. eta vs tors. theta energy: -106.351 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: 2, replica: 5 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -1387.169243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.169243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.769243 (E_RNA) where: Base-Base interactions energy: -852.490 where: short stacking energy: -368.789 Base-Backbone interact. energy: -1.286 local terms energy: -374.993515 where: bonds (distance) C4'-P energy: -60.987 bonds (distance) P-C4' energy: -65.341 flat angles C4'-P-C4' energy: -82.779 flat angles P-C4'-P energy: -57.537 tors. eta vs tors. theta energy: -108.350 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: 3, replica: 2 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -1276.582461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.582461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.182461 (E_RNA) where: Base-Base interactions energy: -760.058 where: short stacking energy: -328.965 Base-Backbone interact. energy: -0.945 local terms energy: -357.179071 where: bonds (distance) C4'-P energy: -65.587 bonds (distance) P-C4' energy: -63.247 flat angles C4'-P-C4' energy: -78.028 flat angles P-C4'-P energy: -54.218 tors. eta vs tors. theta energy: -96.099 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: 106 Temperature: 1.050000 Total energy: -1247.300859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.300859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.900859 (E_RNA) where: Base-Base interactions energy: -752.314 where: short stacking energy: -326.023 Base-Backbone interact. energy: -4.636 local terms energy: -331.951395 where: bonds (distance) C4'-P energy: -48.892 bonds (distance) P-C4' energy: -69.150 flat angles C4'-P-C4' energy: -72.205 flat angles P-C4'-P energy: -49.856 tors. eta vs tors. theta energy: -91.849 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: 3 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -1194.890832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.890832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.290832 (E_RNA) where: Base-Base interactions energy: -692.238 where: short stacking energy: -295.959 Base-Backbone interact. energy: 1.660 local terms energy: -347.712912 where: bonds (distance) C4'-P energy: -60.341 bonds (distance) P-C4' energy: -66.531 flat angles C4'-P-C4' energy: -75.305 flat angles P-C4'-P energy: -56.650 tors. eta vs tors. theta energy: -88.886 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: -1080.360556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.360556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.560556 (E_RNA) where: Base-Base interactions energy: -616.499 where: short stacking energy: -273.272 Base-Backbone interact. energy: 3.565 local terms energy: -312.627243 where: bonds (distance) C4'-P energy: -56.055 bonds (distance) P-C4' energy: -61.017 flat angles C4'-P-C4' energy: -73.677 flat angles P-C4'-P energy: -46.704 tors. eta vs tors. theta energy: -75.174 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: 8 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -966.405538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.405538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.805538 (E_RNA) where: Base-Base interactions energy: -535.763 where: short stacking energy: -242.909 Base-Backbone interact. energy: 1.624 local terms energy: -275.667175 where: bonds (distance) C4'-P energy: -43.889 bonds (distance) P-C4' energy: -62.156 flat angles C4'-P-C4' energy: -66.058 flat angles P-C4'-P energy: -41.439 tors. eta vs tors. theta energy: -62.125 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: 106 Temperature: 1.250000 Total energy: -972.386873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.386873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.786873 (E_RNA) where: Base-Base interactions energy: -548.607 where: short stacking energy: -221.918 Base-Backbone interact. energy: 7.076 local terms energy: -274.256499 where: bonds (distance) C4'-P energy: -47.147 bonds (distance) P-C4' energy: -61.483 flat angles C4'-P-C4' energy: -64.535 flat angles P-C4'-P energy: -40.124 tors. eta vs tors. theta energy: -60.968 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: 6 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -937.410837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.410837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.810837 (E_RNA) where: Base-Base interactions energy: -523.329 where: short stacking energy: -222.533 Base-Backbone interact. energy: 0.864 local terms energy: -258.345156 where: bonds (distance) C4'-P energy: -61.930 bonds (distance) P-C4' energy: -53.969 flat angles C4'-P-C4' energy: -39.891 flat angles P-C4'-P energy: -47.607 tors. eta vs tors. theta energy: -54.948 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: 1 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -873.506068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.506068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.706068 (E_RNA) where: Base-Base interactions energy: -480.492 where: short stacking energy: -201.178 Base-Backbone interact. energy: -0.964 local terms energy: -237.250453 where: bonds (distance) C4'-P energy: -53.979 bonds (distance) P-C4' energy: -59.644 flat angles C4'-P-C4' energy: -48.470 flat angles P-C4'-P energy: -35.448 tors. eta vs tors. theta energy: -39.709 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: 4 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1414.310466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.310466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.710466 (E_RNA) where: Base-Base interactions energy: -886.240 where: short stacking energy: -352.842 Base-Backbone interact. energy: 2.054 local terms energy: -373.525063 where: bonds (distance) C4'-P energy: -71.213 bonds (distance) P-C4' energy: -65.398 flat angles C4'-P-C4' energy: -79.384 flat angles P-C4'-P energy: -52.269 tors. eta vs tors. theta energy: -105.261 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: 2, replica: 5 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -1395.293950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.293950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.893950 (E_RNA) where: Base-Base interactions energy: -877.169 where: short stacking energy: -359.269 Base-Backbone interact. energy: -0.797 local terms energy: -358.927077 where: bonds (distance) C4'-P energy: -63.535 bonds (distance) P-C4' energy: -59.571 flat angles C4'-P-C4' energy: -79.610 flat angles P-C4'-P energy: -53.927 tors. eta vs tors. theta energy: -102.284 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: 3, replica: 2 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -1326.787426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.787426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.787426 (E_RNA) where: Base-Base interactions energy: -803.688 where: short stacking energy: -351.101 Base-Backbone interact. energy: -0.118 local terms energy: -369.981445 where: bonds (distance) C4'-P energy: -67.142 bonds (distance) P-C4' energy: -74.608 flat angles C4'-P-C4' energy: -73.425 flat angles P-C4'-P energy: -43.259 tors. eta vs tors. theta energy: -111.547 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: 3 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -1248.983461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.983461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.583461 (E_RNA) where: Base-Base interactions energy: -741.790 where: short stacking energy: -338.664 Base-Backbone interact. energy: -0.252 local terms energy: -357.540886 where: bonds (distance) C4'-P energy: -60.275 bonds (distance) P-C4' energy: -68.268 flat angles C4'-P-C4' energy: -77.874 flat angles P-C4'-P energy: -55.718 tors. eta vs tors. theta energy: -95.406 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -1217.354180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.354180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.754180 (E_RNA) where: Base-Base interactions energy: -733.924 where: short stacking energy: -314.591 Base-Backbone interact. energy: -1.256 local terms energy: -325.575006 where: bonds (distance) C4'-P energy: -67.533 bonds (distance) P-C4' energy: -57.538 flat angles C4'-P-C4' energy: -72.297 flat angles P-C4'-P energy: -42.543 tors. eta vs tors. theta energy: -85.664 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: 107 Temperature: 1.150000 Total energy: -1123.710092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.710092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.710092 (E_RNA) where: Base-Base interactions energy: -646.308 where: short stacking energy: -285.496 Base-Backbone interact. energy: -0.832 local terms energy: -323.570750 where: bonds (distance) C4'-P energy: -63.013 bonds (distance) P-C4' energy: -67.334 flat angles C4'-P-C4' energy: -65.219 flat angles P-C4'-P energy: -43.979 tors. eta vs tors. theta energy: -84.026 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: 8 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -960.247185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.247185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.647185 (E_RNA) where: Base-Base interactions energy: -506.559 where: short stacking energy: -216.660 Base-Backbone interact. energy: 0.910 local terms energy: -297.997433 where: bonds (distance) C4'-P energy: -69.652 bonds (distance) P-C4' energy: -61.044 flat angles C4'-P-C4' energy: -59.848 flat angles P-C4'-P energy: -44.467 tors. eta vs tors. theta energy: -62.986 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: 107 Temperature: 1.250000 Total energy: -962.059385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.059385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.659385 (E_RNA) where: Base-Base interactions energy: -532.623 where: short stacking energy: -230.304 Base-Backbone interact. energy: 1.111 local terms energy: -272.147209 where: bonds (distance) C4'-P energy: -57.214 bonds (distance) P-C4' energy: -59.258 flat angles C4'-P-C4' energy: -64.089 flat angles P-C4'-P energy: -32.402 tors. eta vs tors. theta energy: -59.184 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: 9, replica: 6 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -927.549479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.549479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.149479 (E_RNA) where: Base-Base interactions energy: -502.160 where: short stacking energy: -205.686 Base-Backbone interact. energy: -1.944 local terms energy: -265.045060 where: bonds (distance) C4'-P energy: -60.369 bonds (distance) P-C4' energy: -44.938 flat angles C4'-P-C4' energy: -62.172 flat angles P-C4'-P energy: -46.014 tors. eta vs tors. theta energy: -51.553 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: 1 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -893.811985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.811985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.211985 (E_RNA) where: Base-Base interactions energy: -482.717 where: short stacking energy: -212.097 Base-Backbone interact. energy: -2.817 local terms energy: -251.678108 where: bonds (distance) C4'-P energy: -61.415 bonds (distance) P-C4' energy: -55.281 flat angles C4'-P-C4' energy: -46.919 flat angles P-C4'-P energy: -37.420 tors. eta vs tors. theta energy: -50.644 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: 5 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1420.471866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.471866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.071866 (E_RNA) where: Base-Base interactions energy: -879.542 where: short stacking energy: -362.827 Base-Backbone interact. energy: -2.247 local terms energy: -380.282802 where: bonds (distance) C4'-P energy: -59.549 bonds (distance) P-C4' energy: -70.353 flat angles C4'-P-C4' energy: -80.560 flat angles P-C4'-P energy: -55.023 tors. eta vs tors. theta energy: -114.798 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: 2, replica: 4 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -1378.940298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.940298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.340298 (E_RNA) where: Base-Base interactions energy: -857.677 where: short stacking energy: -326.603 Base-Backbone interact. energy: -0.584 local terms energy: -364.078785 where: bonds (distance) C4'-P energy: -59.268 bonds (distance) P-C4' energy: -72.529 flat angles C4'-P-C4' energy: -74.379 flat angles P-C4'-P energy: -48.008 tors. eta vs tors. theta energy: -109.895 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: 3 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -1255.659882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.659882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.259882 (E_RNA) where: Base-Base interactions energy: -754.831 where: short stacking energy: -320.481 Base-Backbone interact. energy: -1.326 local terms energy: -341.102788 where: bonds (distance) C4'-P energy: -69.518 bonds (distance) P-C4' energy: -61.681 flat angles C4'-P-C4' energy: -78.151 flat angles P-C4'-P energy: -43.865 tors. eta vs tors. theta energy: -87.887 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: 2 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -1258.573987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.573987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.373987 (E_RNA) where: Base-Base interactions energy: -760.635 where: short stacking energy: -324.695 Base-Backbone interact. energy: -0.658 local terms energy: -346.080873 where: bonds (distance) C4'-P energy: -60.132 bonds (distance) P-C4' energy: -61.776 flat angles C4'-P-C4' energy: -76.115 flat angles P-C4'-P energy: -49.889 tors. eta vs tors. theta energy: -98.170 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: 5, replica: 7 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -1209.787601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.787601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.987601 (E_RNA) where: Base-Base interactions energy: -732.263 where: short stacking energy: -296.738 Base-Backbone interact. energy: -1.767 local terms energy: -320.957852 where: bonds (distance) C4'-P energy: -63.911 bonds (distance) P-C4' energy: -54.875 flat angles C4'-P-C4' energy: -71.086 flat angles P-C4'-P energy: -44.985 tors. eta vs tors. theta energy: -86.100 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: 108 Temperature: 1.150000 Total energy: -1133.243967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.243967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.443967 (E_RNA) where: Base-Base interactions energy: -662.222 where: short stacking energy: -287.548 Base-Backbone interact. energy: -0.842 local terms energy: -315.379267 where: bonds (distance) C4'-P energy: -64.649 bonds (distance) P-C4' energy: -56.047 flat angles C4'-P-C4' energy: -70.219 flat angles P-C4'-P energy: -41.653 tors. eta vs tors. theta energy: -82.810 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: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -962.135594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.135594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.935594 (E_RNA) where: Base-Base interactions energy: -535.608 where: short stacking energy: -233.537 Base-Backbone interact. energy: 0.415 local terms energy: -275.742203 where: bonds (distance) C4'-P energy: -59.521 bonds (distance) P-C4' energy: -63.073 flat angles C4'-P-C4' energy: -70.100 flat angles P-C4'-P energy: -28.925 tors. eta vs tors. theta energy: -54.124 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: 108 Temperature: 1.250000 Total energy: -973.076217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.076217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.276217 (E_RNA) where: Base-Base interactions energy: -553.515 where: short stacking energy: -230.921 Base-Backbone interact. energy: -0.546 local terms energy: -264.215283 where: bonds (distance) C4'-P energy: -57.131 bonds (distance) P-C4' energy: -62.096 flat angles C4'-P-C4' energy: -64.388 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -54.434 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: 6 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -927.753393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.753393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.953393 (E_RNA) where: Base-Base interactions energy: -517.673 where: short stacking energy: -215.364 Base-Backbone interact. energy: -0.689 local terms energy: -254.591114 where: bonds (distance) C4'-P energy: -37.086 bonds (distance) P-C4' energy: -67.541 flat angles C4'-P-C4' energy: -59.756 flat angles P-C4'-P energy: -34.581 tors. eta vs tors. theta energy: -55.627 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -913.304845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.304845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.304845 (E_RNA) where: Base-Base interactions energy: -491.903 where: short stacking energy: -202.160 Base-Backbone interact. energy: -2.009 local terms energy: -266.392471 where: bonds (distance) C4'-P energy: -58.313 bonds (distance) P-C4' energy: -60.408 flat angles C4'-P-C4' energy: -54.307 flat angles P-C4'-P energy: -48.755 tors. eta vs tors. theta energy: -44.609 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: 1, replica: 5 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1425.571636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.571636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.971636 (E_RNA) where: Base-Base interactions energy: -886.720 where: short stacking energy: -362.587 Base-Backbone interact. energy: -0.852 local terms energy: -381.399038 where: bonds (distance) C4'-P energy: -75.096 bonds (distance) P-C4' energy: -69.071 flat angles C4'-P-C4' energy: -80.631 flat angles P-C4'-P energy: -50.652 tors. eta vs tors. theta energy: -105.950 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: 2, replica: 4 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -1396.886428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.886428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.286428 (E_RNA) where: Base-Base interactions energy: -851.888 where: short stacking energy: -356.776 Base-Backbone interact. energy: -1.857 local terms energy: -386.541107 where: bonds (distance) C4'-P energy: -69.126 bonds (distance) P-C4' energy: -67.996 flat angles C4'-P-C4' energy: -75.923 flat angles P-C4'-P energy: -62.421 tors. eta vs tors. theta energy: -111.074 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: 3 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -1244.707372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.707372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.107372 (E_RNA) where: Base-Base interactions energy: -738.963 where: short stacking energy: -330.059 Base-Backbone interact. energy: 0.128 local terms energy: -349.272892 where: bonds (distance) C4'-P energy: -67.360 bonds (distance) P-C4' energy: -69.221 flat angles C4'-P-C4' energy: -70.326 flat angles P-C4'-P energy: -42.284 tors. eta vs tors. theta energy: -100.082 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: 7 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -1209.402672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.402672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.002672 (E_RNA) where: Base-Base interactions energy: -730.859 where: short stacking energy: -299.488 Base-Backbone interact. energy: -1.811 local terms energy: -318.332614 where: bonds (distance) C4'-P energy: -65.279 bonds (distance) P-C4' energy: -61.516 flat angles C4'-P-C4' energy: -63.817 flat angles P-C4'-P energy: -45.216 tors. eta vs tors. theta energy: -82.504 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: 2 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -1204.634282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.634282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.234282 (E_RNA) where: Base-Base interactions energy: -698.807 where: short stacking energy: -292.565 Base-Backbone interact. energy: -1.318 local terms energy: -346.109398 where: bonds (distance) C4'-P energy: -63.718 bonds (distance) P-C4' energy: -68.792 flat angles C4'-P-C4' energy: -75.548 flat angles P-C4'-P energy: -57.102 tors. eta vs tors. theta energy: -80.950 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: 109 Temperature: 1.150000 Total energy: -1120.126564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.126564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.326564 (E_RNA) where: Base-Base interactions energy: -660.289 where: short stacking energy: -279.029 Base-Backbone interact. energy: -1.335 local terms energy: -303.702727 where: bonds (distance) C4'-P energy: -58.029 bonds (distance) P-C4' energy: -49.951 flat angles C4'-P-C4' energy: -68.668 flat angles P-C4'-P energy: -49.315 tors. eta vs tors. theta energy: -77.739 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: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -982.275132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.275132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.475132 (E_RNA) where: Base-Base interactions energy: -538.296 where: short stacking energy: -229.188 Base-Backbone interact. energy: 4.084 local terms energy: -293.263075 where: bonds (distance) C4'-P energy: -54.648 bonds (distance) P-C4' energy: -59.624 flat angles C4'-P-C4' energy: -74.764 flat angles P-C4'-P energy: -52.596 tors. eta vs tors. theta energy: -51.631 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: 6 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -962.260649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.260649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.260649 (E_RNA) where: Base-Base interactions energy: -507.804 where: short stacking energy: -221.887 Base-Backbone interact. energy: 1.748 local terms energy: -303.205004 where: bonds (distance) C4'-P energy: -67.089 bonds (distance) P-C4' energy: -62.117 flat angles C4'-P-C4' energy: -66.940 flat angles P-C4'-P energy: -43.332 tors. eta vs tors. theta energy: -63.726 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: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -940.146693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.146693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.546693 (E_RNA) where: Base-Base interactions energy: -523.719 where: short stacking energy: -220.774 Base-Backbone interact. energy: -0.213 local terms energy: -259.614847 where: bonds (distance) C4'-P energy: -56.079 bonds (distance) P-C4' energy: -56.942 flat angles C4'-P-C4' energy: -53.503 flat angles P-C4'-P energy: -39.564 tors. eta vs tors. theta energy: -53.527 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: 1 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -882.063647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.063647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.063647 (E_RNA) where: Base-Base interactions energy: -506.802 where: short stacking energy: -213.029 Base-Backbone interact. energy: -0.304 local terms energy: -221.957656 where: bonds (distance) C4'-P energy: -60.489 bonds (distance) P-C4' energy: -54.868 flat angles C4'-P-C4' energy: -45.021 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -39.463 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: 1, replica: 5 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -1417.308279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.308279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.908279 (E_RNA) where: Base-Base interactions energy: -884.335 where: short stacking energy: -370.304 Base-Backbone interact. energy: -0.217 local terms energy: -374.356449 where: bonds (distance) C4'-P energy: -72.718 bonds (distance) P-C4' energy: -69.401 flat angles C4'-P-C4' energy: -77.790 flat angles P-C4'-P energy: -49.185 tors. eta vs tors. theta energy: -105.263 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: 2, replica: 4 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -1418.108413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.108413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.708413 (E_RNA) where: Base-Base interactions energy: -898.674 where: short stacking energy: -354.381 Base-Backbone interact. energy: -1.439 local terms energy: -359.595795 where: bonds (distance) C4'-P energy: -64.398 bonds (distance) P-C4' energy: -72.690 flat angles C4'-P-C4' energy: -81.459 flat angles P-C4'-P energy: -33.188 tors. eta vs tors. theta energy: -107.861 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: 3, replica: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -1238.870145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.870145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.270145 (E_RNA) where: Base-Base interactions energy: -743.671 where: short stacking energy: -327.496 Base-Backbone interact. energy: -1.178 local terms energy: -337.421208 where: bonds (distance) C4'-P energy: -61.100 bonds (distance) P-C4' energy: -67.559 flat angles C4'-P-C4' energy: -71.510 flat angles P-C4'-P energy: -47.020 tors. eta vs tors. theta energy: -90.233 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: 7 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -1225.946981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.946981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.146981 (E_RNA) where: Base-Base interactions energy: -737.808 where: short stacking energy: -304.727 Base-Backbone interact. energy: -1.970 local terms energy: -331.369028 where: bonds (distance) C4'-P energy: -60.750 bonds (distance) P-C4' energy: -61.963 flat angles C4'-P-C4' energy: -70.951 flat angles P-C4'-P energy: -48.257 tors. eta vs tors. theta energy: -89.449 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: 2 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -1244.673633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.673633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.273633 (E_RNA) where: Base-Base interactions energy: -763.885 where: short stacking energy: -337.821 Base-Backbone interact. energy: -0.740 local terms energy: -330.649082 where: bonds (distance) C4'-P energy: -49.274 bonds (distance) P-C4' energy: -61.505 flat angles C4'-P-C4' energy: -65.766 flat angles P-C4'-P energy: -48.216 tors. eta vs tors. theta energy: -105.888 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: 10 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -1138.094539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.094539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.294539 (E_RNA) where: Base-Base interactions energy: -652.782 where: short stacking energy: -288.031 Base-Backbone interact. energy: -0.950 local terms energy: -329.563039 where: bonds (distance) C4'-P energy: -61.534 bonds (distance) P-C4' energy: -65.811 flat angles C4'-P-C4' energy: -71.389 flat angles P-C4'-P energy: -47.271 tors. eta vs tors. theta energy: -83.558 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: 8 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -940.767151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.767151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.767151 (E_RNA) where: Base-Base interactions energy: -536.153 where: short stacking energy: -218.453 Base-Backbone interact. energy: 2.218 local terms energy: -253.831613 where: bonds (distance) C4'-P energy: -54.180 bonds (distance) P-C4' energy: -50.631 flat angles C4'-P-C4' energy: -59.273 flat angles P-C4'-P energy: -40.999 tors. eta vs tors. theta energy: -48.748 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: 6 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -933.187768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.187768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.787768 (E_RNA) where: Base-Base interactions energy: -511.409 where: short stacking energy: -210.405 Base-Backbone interact. energy: -1.384 local terms energy: -261.994220 where: bonds (distance) C4'-P energy: -55.569 bonds (distance) P-C4' energy: -58.757 flat angles C4'-P-C4' energy: -62.479 flat angles P-C4'-P energy: -40.824 tors. eta vs tors. theta energy: -44.364 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: 9, replica: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -933.145256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.145256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.745256 (E_RNA) where: Base-Base interactions energy: -506.901 where: short stacking energy: -218.089 Base-Backbone interact. energy: -1.783 local terms energy: -266.060895 where: bonds (distance) C4'-P energy: -58.459 bonds (distance) P-C4' energy: -59.144 flat angles C4'-P-C4' energy: -60.877 flat angles P-C4'-P energy: -37.404 tors. eta vs tors. theta energy: -50.177 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: 1 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -900.360647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.360647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.960647 (E_RNA) where: Base-Base interactions energy: -497.381 where: short stacking energy: -212.768 Base-Backbone interact. energy: 1.352 local terms energy: -254.931491 where: bonds (distance) C4'-P energy: -39.366 bonds (distance) P-C4' energy: -63.316 flat angles C4'-P-C4' energy: -54.987 flat angles P-C4'-P energy: -38.613 tors. eta vs tors. theta energy: -58.649 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: 5 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1418.515728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.515728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.115728 (E_RNA) where: Base-Base interactions energy: -898.992 where: short stacking energy: -361.665 Base-Backbone interact. energy: 1.561 local terms energy: -362.684658 where: bonds (distance) C4'-P energy: -62.146 bonds (distance) P-C4' energy: -65.562 flat angles C4'-P-C4' energy: -75.959 flat angles P-C4'-P energy: -55.328 tors. eta vs tors. theta energy: -103.689 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: 2, replica: 4 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -1421.180516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.180516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.580516 (E_RNA) where: Base-Base interactions energy: -901.435 where: short stacking energy: -357.495 Base-Backbone interact. energy: -0.996 local terms energy: -362.149497 where: bonds (distance) C4'-P energy: -64.700 bonds (distance) P-C4' energy: -71.745 flat angles C4'-P-C4' energy: -75.320 flat angles P-C4'-P energy: -43.334 tors. eta vs tors. theta energy: -107.051 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: 3 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -1251.244621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.244621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.844621 (E_RNA) where: Base-Base interactions energy: -738.269 where: short stacking energy: -316.022 Base-Backbone interact. energy: -1.695 local terms energy: -352.880442 where: bonds (distance) C4'-P energy: -74.339 bonds (distance) P-C4' energy: -67.191 flat angles C4'-P-C4' energy: -66.070 flat angles P-C4'-P energy: -47.053 tors. eta vs tors. theta energy: -98.228 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: 2 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -1256.029127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.029127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.429127 (E_RNA) where: Base-Base interactions energy: -749.258 where: short stacking energy: -339.278 Base-Backbone interact. energy: -0.448 local terms energy: -349.723177 where: bonds (distance) C4'-P energy: -60.020 bonds (distance) P-C4' energy: -54.575 flat angles C4'-P-C4' energy: -78.159 flat angles P-C4'-P energy: -51.023 tors. eta vs tors. theta energy: -105.946 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: 7 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -1217.639219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.639219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.039219 (E_RNA) where: Base-Base interactions energy: -729.719 where: short stacking energy: -301.260 Base-Backbone interact. energy: -1.318 local terms energy: -330.002713 where: bonds (distance) C4'-P energy: -67.502 bonds (distance) P-C4' energy: -61.140 flat angles C4'-P-C4' energy: -70.858 flat angles P-C4'-P energy: -49.056 tors. eta vs tors. theta energy: -81.447 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: 111 Temperature: 1.150000 Total energy: -1145.105837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.105837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.505837 (E_RNA) where: Base-Base interactions energy: -665.522 where: short stacking energy: -281.265 Base-Backbone interact. energy: 0.053 local terms energy: -323.036679 where: bonds (distance) C4'-P energy: -59.584 bonds (distance) P-C4' energy: -66.499 flat angles C4'-P-C4' energy: -67.109 flat angles P-C4'-P energy: -46.781 tors. eta vs tors. theta energy: -83.063 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: 8 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -944.012579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.012579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.212579 (E_RNA) where: Base-Base interactions energy: -548.588 where: short stacking energy: -239.721 Base-Backbone interact. energy: 0.105 local terms energy: -240.730053 where: bonds (distance) C4'-P energy: -43.025 bonds (distance) P-C4' energy: -58.756 flat angles C4'-P-C4' energy: -61.723 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -52.795 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: 6 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -955.205607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.205607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.605607 (E_RNA) where: Base-Base interactions energy: -528.215 where: short stacking energy: -231.168 Base-Backbone interact. energy: -1.597 local terms energy: -268.793408 where: bonds (distance) C4'-P energy: -63.323 bonds (distance) P-C4' energy: -50.897 flat angles C4'-P-C4' energy: -58.441 flat angles P-C4'-P energy: -41.794 tors. eta vs tors. theta energy: -54.338 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: 111 Temperature: 1.300000 Total energy: -931.456260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.456260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.656260 (E_RNA) where: Base-Base interactions energy: -501.833 where: short stacking energy: -205.262 Base-Backbone interact. energy: -0.465 local terms energy: -274.358007 where: bonds (distance) C4'-P energy: -56.199 bonds (distance) P-C4' energy: -73.253 flat angles C4'-P-C4' energy: -63.910 flat angles P-C4'-P energy: -37.647 tors. eta vs tors. theta energy: -43.349 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -886.396078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.396078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.196078 (E_RNA) where: Base-Base interactions energy: -492.227 where: short stacking energy: -201.972 Base-Backbone interact. energy: -1.364 local terms energy: -241.605259 where: bonds (distance) C4'-P energy: -31.257 bonds (distance) P-C4' energy: -57.878 flat angles C4'-P-C4' energy: -69.545 flat angles P-C4'-P energy: -33.133 tors. eta vs tors. theta energy: -49.792 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: 1, replica: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1420.290488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.290488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.890488 (E_RNA) where: Base-Base interactions energy: -888.855 where: short stacking energy: -370.296 Base-Backbone interact. energy: -3.149 local terms energy: -369.885941 where: bonds (distance) C4'-P energy: -69.477 bonds (distance) P-C4' energy: -66.699 flat angles C4'-P-C4' energy: -81.459 flat angles P-C4'-P energy: -46.375 tors. eta vs tors. theta energy: -105.876 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: 2, replica: 4 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -1370.836860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.836860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.836860 (E_RNA) where: Base-Base interactions energy: -860.103 where: short stacking energy: -362.199 Base-Backbone interact. energy: -0.015 local terms energy: -357.718687 where: bonds (distance) C4'-P energy: -69.062 bonds (distance) P-C4' energy: -66.571 flat angles C4'-P-C4' energy: -72.123 flat angles P-C4'-P energy: -45.258 tors. eta vs tors. theta energy: -104.705 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: 3 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -1247.689884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.689884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.289884 (E_RNA) where: Base-Base interactions energy: -755.068 where: short stacking energy: -338.234 Base-Backbone interact. energy: 0.799 local terms energy: -335.020340 where: bonds (distance) C4'-P energy: -56.623 bonds (distance) P-C4' energy: -51.130 flat angles C4'-P-C4' energy: -74.816 flat angles P-C4'-P energy: -49.996 tors. eta vs tors. theta energy: -102.456 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: 2 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -1261.119165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.119165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.119165 (E_RNA) where: Base-Base interactions energy: -757.937 where: short stacking energy: -332.613 Base-Backbone interact. energy: 1.208 local terms energy: -351.390046 where: bonds (distance) C4'-P energy: -57.314 bonds (distance) P-C4' energy: -74.081 flat angles C4'-P-C4' energy: -73.501 flat angles P-C4'-P energy: -53.357 tors. eta vs tors. theta energy: -93.138 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: 112 Temperature: 1.100000 Total energy: -1186.380701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.380701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.580701 (E_RNA) where: Base-Base interactions energy: -726.566 where: short stacking energy: -297.138 Base-Backbone interact. energy: -2.602 local terms energy: -302.413328 where: bonds (distance) C4'-P energy: -42.232 bonds (distance) P-C4' energy: -69.162 flat angles C4'-P-C4' energy: -69.675 flat angles P-C4'-P energy: -41.408 tors. eta vs tors. theta energy: -79.936 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: 112 Temperature: 1.150000 Total energy: -1099.249322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.249322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.849322 (E_RNA) where: Base-Base interactions energy: -641.046 where: short stacking energy: -271.090 Base-Backbone interact. energy: 0.365 local terms energy: -300.168266 where: bonds (distance) C4'-P energy: -65.075 bonds (distance) P-C4' energy: -58.548 flat angles C4'-P-C4' energy: -57.520 flat angles P-C4'-P energy: -42.770 tors. eta vs tors. theta energy: -76.256 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: 112 Temperature: 1.200000 Total energy: -1002.422626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.422626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.622626 (E_RNA) where: Base-Base interactions energy: -561.211 where: short stacking energy: -261.317 Base-Backbone interact. energy: -1.716 local terms energy: -284.695556 where: bonds (distance) C4'-P energy: -64.133 bonds (distance) P-C4' energy: -58.084 flat angles C4'-P-C4' energy: -62.607 flat angles P-C4'-P energy: -37.049 tors. eta vs tors. theta energy: -62.823 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: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -945.264676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.264676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.664676 (E_RNA) where: Base-Base interactions energy: -531.358 where: short stacking energy: -226.183 Base-Backbone interact. energy: -3.313 local terms energy: -253.994338 where: bonds (distance) C4'-P energy: -53.622 bonds (distance) P-C4' energy: -55.908 flat angles C4'-P-C4' energy: -58.777 flat angles P-C4'-P energy: -39.819 tors. eta vs tors. theta energy: -45.869 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: 1 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -916.289466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.289466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.489466 (E_RNA) where: Base-Base interactions energy: -505.883 where: short stacking energy: -230.486 Base-Backbone interact. energy: 2.267 local terms energy: -257.873386 where: bonds (distance) C4'-P energy: -60.255 bonds (distance) P-C4' energy: -45.629 flat angles C4'-P-C4' energy: -68.966 flat angles P-C4'-P energy: -31.288 tors. eta vs tors. theta energy: -51.735 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: 112 Temperature: 1.350000 Total energy: -900.187700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.187700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.787700 (E_RNA) where: Base-Base interactions energy: -492.263 where: short stacking energy: -205.838 Base-Backbone interact. energy: 1.141 local terms energy: -259.666345 where: bonds (distance) C4'-P energy: -59.636 bonds (distance) P-C4' energy: -58.966 flat angles C4'-P-C4' energy: -59.662 flat angles P-C4'-P energy: -37.042 tors. eta vs tors. theta energy: -44.360 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: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1425.529900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.529900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.929900 (E_RNA) where: Base-Base interactions energy: -895.065 where: short stacking energy: -376.076 Base-Backbone interact. energy: -1.541 local terms energy: -372.324161 where: bonds (distance) C4'-P energy: -63.250 bonds (distance) P-C4' energy: -76.099 flat angles C4'-P-C4' energy: -79.946 flat angles P-C4'-P energy: -44.507 tors. eta vs tors. theta energy: -108.522 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: 2, replica: 4 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -1336.088577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.088577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.488577 (E_RNA) where: Base-Base interactions energy: -829.222 where: short stacking energy: -352.173 Base-Backbone interact. energy: 1.055 local terms energy: -351.321358 where: bonds (distance) C4'-P energy: -57.577 bonds (distance) P-C4' energy: -66.265 flat angles C4'-P-C4' energy: -72.655 flat angles P-C4'-P energy: -55.848 tors. eta vs tors. theta energy: -98.976 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: 3 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -1255.576215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.576215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.976215 (E_RNA) where: Base-Base interactions energy: -761.840 where: short stacking energy: -344.342 Base-Backbone interact. energy: 1.893 local terms energy: -339.028995 where: bonds (distance) C4'-P energy: -56.229 bonds (distance) P-C4' energy: -60.732 flat angles C4'-P-C4' energy: -79.819 flat angles P-C4'-P energy: -45.333 tors. eta vs tors. theta energy: -96.917 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -1246.477614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.477614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.077614 (E_RNA) where: Base-Base interactions energy: -750.793 where: short stacking energy: -329.417 Base-Backbone interact. energy: -0.724 local terms energy: -336.560883 where: bonds (distance) C4'-P energy: -59.628 bonds (distance) P-C4' energy: -67.058 flat angles C4'-P-C4' energy: -70.716 flat angles P-C4'-P energy: -43.580 tors. eta vs tors. theta energy: -95.578 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: -1222.402109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.402109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.802109 (E_RNA) where: Base-Base interactions energy: -722.371 where: short stacking energy: -305.656 Base-Backbone interact. energy: 0.181 local terms energy: -343.612072 where: bonds (distance) C4'-P energy: -67.164 bonds (distance) P-C4' energy: -70.774 flat angles C4'-P-C4' energy: -69.262 flat angles P-C4'-P energy: -50.179 tors. eta vs tors. theta energy: -86.233 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: 113 Temperature: 1.150000 Total energy: -1142.941539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.941539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.141539 (E_RNA) where: Base-Base interactions energy: -676.499 where: short stacking energy: -287.265 Base-Backbone interact. energy: -0.444 local terms energy: -311.197802 where: bonds (distance) C4'-P energy: -50.252 bonds (distance) P-C4' energy: -64.596 flat angles C4'-P-C4' energy: -67.653 flat angles P-C4'-P energy: -44.233 tors. eta vs tors. theta energy: -84.464 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: 6 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -995.333249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.333249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.733249 (E_RNA) where: Base-Base interactions energy: -550.510 where: short stacking energy: -227.564 Base-Backbone interact. energy: -1.480 local terms energy: -286.742419 where: bonds (distance) C4'-P energy: -62.575 bonds (distance) P-C4' energy: -64.231 flat angles C4'-P-C4' energy: -60.344 flat angles P-C4'-P energy: -31.800 tors. eta vs tors. theta energy: -67.792 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: 1 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -937.118895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.118895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.918895 (E_RNA) where: Base-Base interactions energy: -513.263 where: short stacking energy: -222.779 Base-Backbone interact. energy: -1.721 local terms energy: -270.934985 where: bonds (distance) C4'-P energy: -54.924 bonds (distance) P-C4' energy: -72.495 flat angles C4'-P-C4' energy: -55.937 flat angles P-C4'-P energy: -31.986 tors. eta vs tors. theta energy: -55.593 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: 8 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -920.043818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.043818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.443818 (E_RNA) where: Base-Base interactions energy: -507.808 where: short stacking energy: -211.660 Base-Backbone interact. energy: -0.981 local terms energy: -263.654870 where: bonds (distance) C4'-P energy: -51.611 bonds (distance) P-C4' energy: -62.567 flat angles C4'-P-C4' energy: -62.553 flat angles P-C4'-P energy: -33.893 tors. eta vs tors. theta energy: -53.030 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: 113 Temperature: 1.350000 Total energy: -942.709366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.709366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.909366 (E_RNA) where: Base-Base interactions energy: -543.700 where: short stacking energy: -227.698 Base-Backbone interact. energy: 0.854 local terms energy: -245.063779 where: bonds (distance) C4'-P energy: -43.224 bonds (distance) P-C4' energy: -42.762 flat angles C4'-P-C4' energy: -61.678 flat angles P-C4'-P energy: -40.617 tors. eta vs tors. theta energy: -56.783 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: 114 Temperature: 0.900000 Total energy: -1429.020707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.020707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.620707 (E_RNA) where: Base-Base interactions energy: -904.634 where: short stacking energy: -360.963 Base-Backbone interact. energy: -2.708 local terms energy: -363.278821 where: bonds (distance) C4'-P energy: -55.474 bonds (distance) P-C4' energy: -69.057 flat angles C4'-P-C4' energy: -79.501 flat angles P-C4'-P energy: -52.740 tors. eta vs tors. theta energy: -106.507 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: 2, replica: 4 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -1369.417909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.417909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.617909 (E_RNA) where: Base-Base interactions energy: -832.964 where: short stacking energy: -347.648 Base-Backbone interact. energy: -1.132 local terms energy: -380.521061 where: bonds (distance) C4'-P energy: -66.168 bonds (distance) P-C4' energy: -72.539 flat angles C4'-P-C4' energy: -80.954 flat angles P-C4'-P energy: -57.926 tors. eta vs tors. theta energy: -102.934 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: 114 Temperature: 1.000000 Total energy: -1294.694010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.694010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.094010 (E_RNA) where: Base-Base interactions energy: -781.901 where: short stacking energy: -349.604 Base-Backbone interact. energy: -0.945 local terms energy: -355.247661 where: bonds (distance) C4'-P energy: -68.730 bonds (distance) P-C4' energy: -64.091 flat angles C4'-P-C4' energy: -71.805 flat angles P-C4'-P energy: -50.530 tors. eta vs tors. theta energy: -100.092 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: 3 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -1224.502713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.502713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.902713 (E_RNA) where: Base-Base interactions energy: -733.690 where: short stacking energy: -310.249 Base-Backbone interact. energy: -1.330 local terms energy: -332.883547 where: bonds (distance) C4'-P energy: -64.475 bonds (distance) P-C4' energy: -59.868 flat angles C4'-P-C4' energy: -68.686 flat angles P-C4'-P energy: -44.249 tors. eta vs tors. theta energy: -95.606 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: 7 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -1199.113543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.113543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.713543 (E_RNA) where: Base-Base interactions energy: -729.898 where: short stacking energy: -286.372 Base-Backbone interact. energy: -1.633 local terms energy: -309.182800 where: bonds (distance) C4'-P energy: -56.885 bonds (distance) P-C4' energy: -65.895 flat angles C4'-P-C4' energy: -62.867 flat angles P-C4'-P energy: -44.022 tors. eta vs tors. theta energy: -79.514 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: 114 Temperature: 1.150000 Total energy: -1128.530249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.530249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.730249 (E_RNA) where: Base-Base interactions energy: -656.886 where: short stacking energy: -271.166 Base-Backbone interact. energy: -0.959 local terms energy: -315.884479 where: bonds (distance) C4'-P energy: -63.064 bonds (distance) P-C4' energy: -60.201 flat angles C4'-P-C4' energy: -68.164 flat angles P-C4'-P energy: -46.727 tors. eta vs tors. theta energy: -77.729 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: 6 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -1000.440969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.440969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.040969 (E_RNA) where: Base-Base interactions energy: -566.910 where: short stacking energy: -238.434 Base-Backbone interact. energy: 0.935 local terms energy: -276.066502 where: bonds (distance) C4'-P energy: -53.081 bonds (distance) P-C4' energy: -55.797 flat angles C4'-P-C4' energy: -56.173 flat angles P-C4'-P energy: -54.142 tors. eta vs tors. theta energy: -56.873 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: 1 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -927.292706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.292706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.892706 (E_RNA) where: Base-Base interactions energy: -515.816 where: short stacking energy: -225.367 Base-Backbone interact. energy: -0.965 local terms energy: -261.111524 where: bonds (distance) C4'-P energy: -52.278 bonds (distance) P-C4' energy: -64.992 flat angles C4'-P-C4' energy: -71.870 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -47.251 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -935.402227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.402227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.402227 (E_RNA) where: Base-Base interactions energy: -508.480 where: short stacking energy: -222.481 Base-Backbone interact. energy: 0.852 local terms energy: -274.774419 where: bonds (distance) C4'-P energy: -63.091 bonds (distance) P-C4' energy: -54.183 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -46.971 tors. eta vs tors. theta energy: -51.791 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: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -909.853195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.853195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.453195 (E_RNA) where: Base-Base interactions energy: -487.425 where: short stacking energy: -205.512 Base-Backbone interact. energy: -1.721 local terms energy: -262.307130 where: bonds (distance) C4'-P energy: -42.675 bonds (distance) P-C4' energy: -59.239 flat angles C4'-P-C4' energy: -61.612 flat angles P-C4'-P energy: -44.303 tors. eta vs tors. theta energy: -54.479 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: 5 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -1439.972966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.972966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.972966 (E_RNA) where: Base-Base interactions energy: -893.038 where: short stacking energy: -373.543 Base-Backbone interact. energy: 0.515 local terms energy: -394.450096 where: bonds (distance) C4'-P energy: -57.441 bonds (distance) P-C4' energy: -76.985 flat angles C4'-P-C4' energy: -81.587 flat angles P-C4'-P energy: -63.581 tors. eta vs tors. theta energy: -114.856 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: 2, replica: 4 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -1364.603647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.603647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.003647 (E_RNA) where: Base-Base interactions energy: -853.617 where: short stacking energy: -353.213 Base-Backbone interact. energy: -0.958 local terms energy: -353.429109 where: bonds (distance) C4'-P energy: -75.261 bonds (distance) P-C4' energy: -64.840 flat angles C4'-P-C4' energy: -75.166 flat angles P-C4'-P energy: -41.842 tors. eta vs tors. theta energy: -96.319 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: 115 Temperature: 1.000000 Total energy: -1261.913743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.913743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.113743 (E_RNA) where: Base-Base interactions energy: -754.447 where: short stacking energy: -322.630 Base-Backbone interact. energy: -0.664 local terms energy: -352.002711 where: bonds (distance) C4'-P energy: -54.945 bonds (distance) P-C4' energy: -64.458 flat angles C4'-P-C4' energy: -74.125 flat angles P-C4'-P energy: -57.632 tors. eta vs tors. theta energy: -100.842 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: 115 Temperature: 1.050000 Total energy: -1221.725298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.725298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.925298 (E_RNA) where: Base-Base interactions energy: -732.823 where: short stacking energy: -287.522 Base-Backbone interact. energy: -0.212 local terms energy: -333.889976 where: bonds (distance) C4'-P energy: -58.915 bonds (distance) P-C4' energy: -72.464 flat angles C4'-P-C4' energy: -68.835 flat angles P-C4'-P energy: -46.370 tors. eta vs tors. theta energy: -87.305 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: 3 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -1200.098994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.098994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.098994 (E_RNA) where: Base-Base interactions energy: -717.367 where: short stacking energy: -318.463 Base-Backbone interact. energy: -1.657 local terms energy: -328.074771 where: bonds (distance) C4'-P energy: -49.084 bonds (distance) P-C4' energy: -73.287 flat angles C4'-P-C4' energy: -76.318 flat angles P-C4'-P energy: -47.730 tors. eta vs tors. theta energy: -81.655 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: 10 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -1134.731981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.731981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.531981 (E_RNA) where: Base-Base interactions energy: -688.534 where: short stacking energy: -292.422 Base-Backbone interact. energy: -0.222 local terms energy: -294.775524 where: bonds (distance) C4'-P energy: -56.087 bonds (distance) P-C4' energy: -59.969 flat angles C4'-P-C4' energy: -66.458 flat angles P-C4'-P energy: -42.424 tors. eta vs tors. theta energy: -69.837 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: 115 Temperature: 1.200000 Total energy: -1058.075528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.075528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.075528 (E_RNA) where: Base-Base interactions energy: -599.885 where: short stacking energy: -256.136 Base-Backbone interact. energy: -0.744 local terms energy: -304.446385 where: bonds (distance) C4'-P energy: -53.103 bonds (distance) P-C4' energy: -62.542 flat angles C4'-P-C4' energy: -71.559 flat angles P-C4'-P energy: -38.509 tors. eta vs tors. theta energy: -78.733 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: 1 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -917.859619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.859619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.659619 (E_RNA) where: Base-Base interactions energy: -495.707 where: short stacking energy: -207.688 Base-Backbone interact. energy: -1.090 local terms energy: -269.862774 where: bonds (distance) C4'-P energy: -59.804 bonds (distance) P-C4' energy: -64.290 flat angles C4'-P-C4' energy: -57.507 flat angles P-C4'-P energy: -40.889 tors. eta vs tors. theta energy: -47.373 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: 8 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -914.755792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.755792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.755792 (E_RNA) where: Base-Base interactions energy: -492.140 where: short stacking energy: -206.737 Base-Backbone interact. energy: -0.920 local terms energy: -268.695863 where: bonds (distance) C4'-P energy: -56.291 bonds (distance) P-C4' energy: -55.187 flat angles C4'-P-C4' energy: -67.400 flat angles P-C4'-P energy: -35.827 tors. eta vs tors. theta energy: -53.990 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: 9 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -919.343150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.343150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.543150 (E_RNA) where: Base-Base interactions energy: -510.061 where: short stacking energy: -209.376 Base-Backbone interact. energy: -1.901 local terms energy: -252.580841 where: bonds (distance) C4'-P energy: -62.842 bonds (distance) P-C4' energy: -55.805 flat angles C4'-P-C4' energy: -50.309 flat angles P-C4'-P energy: -30.455 tors. eta vs tors. theta energy: -53.171 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: 116 Temperature: 0.900000 Total energy: -1417.856406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.856406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.456406 (E_RNA) where: Base-Base interactions energy: -885.385 where: short stacking energy: -373.008 Base-Backbone interact. energy: -2.581 local terms energy: -371.489996 where: bonds (distance) C4'-P energy: -62.149 bonds (distance) P-C4' energy: -67.059 flat angles C4'-P-C4' energy: -77.935 flat angles P-C4'-P energy: -54.627 tors. eta vs tors. theta energy: -109.719 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: 2, replica: 4 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -1367.667103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.667103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.067103 (E_RNA) where: Base-Base interactions energy: -835.023 where: short stacking energy: -364.552 Base-Backbone interact. energy: -0.891 local terms energy: -375.153503 where: bonds (distance) C4'-P energy: -62.766 bonds (distance) P-C4' energy: -65.640 flat angles C4'-P-C4' energy: -77.127 flat angles P-C4'-P energy: -57.123 tors. eta vs tors. theta energy: -112.498 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: 7 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -1273.274095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.274095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.874095 (E_RNA) where: Base-Base interactions energy: -777.168 where: short stacking energy: -321.981 Base-Backbone interact. energy: -1.393 local terms energy: -336.312744 where: bonds (distance) C4'-P energy: -69.281 bonds (distance) P-C4' energy: -60.030 flat angles C4'-P-C4' energy: -68.526 flat angles P-C4'-P energy: -47.410 tors. eta vs tors. theta energy: -91.066 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: 2 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -1280.313289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.313289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.513289 (E_RNA) where: Base-Base interactions energy: -767.255 where: short stacking energy: -331.042 Base-Backbone interact. energy: -1.692 local terms energy: -356.565704 where: bonds (distance) C4'-P energy: -64.060 bonds (distance) P-C4' energy: -75.494 flat angles C4'-P-C4' energy: -72.313 flat angles P-C4'-P energy: -50.295 tors. eta vs tors. theta energy: -94.404 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: 3 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -1176.969816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.969816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.969816 (E_RNA) where: Base-Base interactions energy: -703.729 where: short stacking energy: -270.997 Base-Backbone interact. energy: -1.162 local terms energy: -319.078102 where: bonds (distance) C4'-P energy: -63.177 bonds (distance) P-C4' energy: -63.084 flat angles C4'-P-C4' energy: -71.274 flat angles P-C4'-P energy: -41.935 tors. eta vs tors. theta energy: -79.608 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: 10 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -1135.662896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.662896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.662896 (E_RNA) where: Base-Base interactions energy: -688.403 where: short stacking energy: -281.761 Base-Backbone interact. energy: -0.497 local terms energy: -293.762224 where: bonds (distance) C4'-P energy: -50.166 bonds (distance) P-C4' energy: -56.240 flat angles C4'-P-C4' energy: -62.623 flat angles P-C4'-P energy: -49.289 tors. eta vs tors. theta energy: -75.444 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: 6 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -1020.419578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.419578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.419578 (E_RNA) where: Base-Base interactions energy: -569.471 where: short stacking energy: -248.196 Base-Backbone interact. energy: 0.892 local terms energy: -307.840086 where: bonds (distance) C4'-P energy: -65.148 bonds (distance) P-C4' energy: -62.896 flat angles C4'-P-C4' energy: -76.742 flat angles P-C4'-P energy: -38.300 tors. eta vs tors. theta energy: -64.754 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: 8, replica: 1 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -948.319584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.319584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.719584 (E_RNA) where: Base-Base interactions energy: -511.004 where: short stacking energy: -216.784 Base-Backbone interact. energy: -1.101 local terms energy: -279.614408 where: bonds (distance) C4'-P energy: -66.294 bonds (distance) P-C4' energy: -47.916 flat angles C4'-P-C4' energy: -69.149 flat angles P-C4'-P energy: -40.531 tors. eta vs tors. theta energy: -55.724 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: 116 Temperature: 1.300000 Total energy: -927.380090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.380090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.180090 (E_RNA) where: Base-Base interactions energy: -508.864 where: short stacking energy: -213.155 Base-Backbone interact. energy: -2.011 local terms energy: -265.305621 where: bonds (distance) C4'-P energy: -44.374 bonds (distance) P-C4' energy: -57.526 flat angles C4'-P-C4' energy: -55.528 flat angles P-C4'-P energy: -47.025 tors. eta vs tors. theta energy: -60.852 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: 10, replica: 8 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -909.106488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.106488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.306488 (E_RNA) where: Base-Base interactions energy: -486.000 where: short stacking energy: -196.431 Base-Backbone interact. energy: -2.519 local terms energy: -265.787496 where: bonds (distance) C4'-P energy: -56.391 bonds (distance) P-C4' energy: -56.353 flat angles C4'-P-C4' energy: -60.269 flat angles P-C4'-P energy: -45.803 tors. eta vs tors. theta energy: -46.972 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: 117 Temperature: 0.900000 Total energy: -1432.871743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.871743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.471743 (E_RNA) where: Base-Base interactions energy: -897.593 where: short stacking energy: -372.317 Base-Backbone interact. energy: 0.641 local terms energy: -377.519509 where: bonds (distance) C4'-P energy: -69.555 bonds (distance) P-C4' energy: -70.544 flat angles C4'-P-C4' energy: -77.717 flat angles P-C4'-P energy: -50.718 tors. eta vs tors. theta energy: -108.986 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: 2, replica: 4 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -1369.690976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.690976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.890976 (E_RNA) where: Base-Base interactions energy: -857.441 where: short stacking energy: -341.428 Base-Backbone interact. energy: -0.869 local terms energy: -356.581426 where: bonds (distance) C4'-P energy: -61.465 bonds (distance) P-C4' energy: -62.997 flat angles C4'-P-C4' energy: -75.507 flat angles P-C4'-P energy: -45.003 tors. eta vs tors. theta energy: -111.610 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: 117 Temperature: 1.000000 Total energy: -1299.597141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.597141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.797141 (E_RNA) where: Base-Base interactions energy: -796.424 where: short stacking energy: -315.804 Base-Backbone interact. energy: 0.055 local terms energy: -348.428442 where: bonds (distance) C4'-P energy: -68.639 bonds (distance) P-C4' energy: -61.021 flat angles C4'-P-C4' energy: -75.966 flat angles P-C4'-P energy: -54.965 tors. eta vs tors. theta energy: -87.837 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: 3 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -1240.086579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.086579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.486579 (E_RNA) where: Base-Base interactions energy: -763.842 where: short stacking energy: -309.275 Base-Backbone interact. energy: -1.995 local terms energy: -317.649054 where: bonds (distance) C4'-P energy: -54.597 bonds (distance) P-C4' energy: -62.508 flat angles C4'-P-C4' energy: -67.603 flat angles P-C4'-P energy: -45.593 tors. eta vs tors. theta energy: -87.348 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: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -1244.363402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.363402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.763402 (E_RNA) where: Base-Base interactions energy: -765.601 where: short stacking energy: -338.775 Base-Backbone interact. energy: 0.251 local terms energy: -322.412898 where: bonds (distance) C4'-P energy: -55.031 bonds (distance) P-C4' energy: -44.889 flat angles C4'-P-C4' energy: -68.505 flat angles P-C4'-P energy: -49.305 tors. eta vs tors. theta energy: -104.682 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: 117 Temperature: 1.150000 Total energy: -1138.311743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.311743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.311743 (E_RNA) where: Base-Base interactions energy: -662.405 where: short stacking energy: -293.979 Base-Backbone interact. energy: 0.188 local terms energy: -323.095285 where: bonds (distance) C4'-P energy: -50.770 bonds (distance) P-C4' energy: -68.724 flat angles C4'-P-C4' energy: -66.569 flat angles P-C4'-P energy: -51.987 tors. eta vs tors. theta energy: -85.044 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: 6 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -1098.944134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.944134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.744134 (E_RNA) where: Base-Base interactions energy: -638.550 where: short stacking energy: -277.276 Base-Backbone interact. energy: -2.473 local terms energy: -306.721499 where: bonds (distance) C4'-P energy: -51.173 bonds (distance) P-C4' energy: -71.815 flat angles C4'-P-C4' energy: -63.588 flat angles P-C4'-P energy: -37.448 tors. eta vs tors. theta energy: -82.698 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: 117 Temperature: 1.250000 Total energy: -934.489682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.489682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.889682 (E_RNA) where: Base-Base interactions energy: -498.304 where: short stacking energy: -201.575 Base-Backbone interact. energy: -0.458 local terms energy: -279.127731 where: bonds (distance) C4'-P energy: -51.843 bonds (distance) P-C4' energy: -57.871 flat angles C4'-P-C4' energy: -68.765 flat angles P-C4'-P energy: -52.362 tors. eta vs tors. theta energy: -48.287 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: 1 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -921.856964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.856964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.856964 (E_RNA) where: Base-Base interactions energy: -504.822 where: short stacking energy: -214.767 Base-Backbone interact. energy: -0.571 local terms energy: -263.463740 where: bonds (distance) C4'-P energy: -50.977 bonds (distance) P-C4' energy: -55.708 flat angles C4'-P-C4' energy: -64.915 flat angles P-C4'-P energy: -36.393 tors. eta vs tors. theta energy: -55.470 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: 8 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -912.972711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.972711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.772711 (E_RNA) where: Base-Base interactions energy: -522.686 where: short stacking energy: -221.757 Base-Backbone interact. energy: -0.350 local terms energy: -238.736774 where: bonds (distance) C4'-P energy: -52.673 bonds (distance) P-C4' energy: -51.201 flat angles C4'-P-C4' energy: -47.698 flat angles P-C4'-P energy: -38.508 tors. eta vs tors. theta energy: -48.657 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: 1, replica: 5 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1423.191673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.191673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.591673 (E_RNA) where: Base-Base interactions energy: -888.270 where: short stacking energy: -354.060 Base-Backbone interact. energy: -1.442 local terms energy: -376.879766 where: bonds (distance) C4'-P energy: -68.832 bonds (distance) P-C4' energy: -69.499 flat angles C4'-P-C4' energy: -76.481 flat angles P-C4'-P energy: -51.094 tors. eta vs tors. theta energy: -110.974 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: 2, replica: 4 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -1397.587224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.587224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.787224 (E_RNA) where: Base-Base interactions energy: -858.268 where: short stacking energy: -354.805 Base-Backbone interact. energy: -1.394 local terms energy: -383.125368 where: bonds (distance) C4'-P energy: -61.284 bonds (distance) P-C4' energy: -72.240 flat angles C4'-P-C4' energy: -82.947 flat angles P-C4'-P energy: -51.866 tors. eta vs tors. theta energy: -114.788 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: 118 Temperature: 1.000000 Total energy: -1289.886147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.886147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.286147 (E_RNA) where: Base-Base interactions energy: -777.924 where: short stacking energy: -338.441 Base-Backbone interact. energy: -0.610 local terms energy: -354.752440 where: bonds (distance) C4'-P energy: -59.905 bonds (distance) P-C4' energy: -69.759 flat angles C4'-P-C4' energy: -82.584 flat angles P-C4'-P energy: -54.480 tors. eta vs tors. theta energy: -88.025 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: 3 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -1212.983040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.983040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.383040 (E_RNA) where: Base-Base interactions energy: -726.228 where: short stacking energy: -273.111 Base-Backbone interact. energy: -1.860 local terms energy: -328.295235 where: bonds (distance) C4'-P energy: -67.592 bonds (distance) P-C4' energy: -62.625 flat angles C4'-P-C4' energy: -72.615 flat angles P-C4'-P energy: -44.573 tors. eta vs tors. theta energy: -80.891 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: 2 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -1269.707220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.707220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.307220 (E_RNA) where: Base-Base interactions energy: -768.205 where: short stacking energy: -326.465 Base-Backbone interact. energy: -0.161 local terms energy: -342.942079 where: bonds (distance) C4'-P energy: -63.674 bonds (distance) P-C4' energy: -62.173 flat angles C4'-P-C4' energy: -67.015 flat angles P-C4'-P energy: -44.801 tors. eta vs tors. theta energy: -105.280 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: 118 Temperature: 1.150000 Total energy: -1130.781661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.781661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.981661 (E_RNA) where: Base-Base interactions energy: -666.573 where: short stacking energy: -280.962 Base-Backbone interact. energy: -1.323 local terms energy: -308.085412 where: bonds (distance) C4'-P energy: -57.745 bonds (distance) P-C4' energy: -54.690 flat angles C4'-P-C4' energy: -71.537 flat angles P-C4'-P energy: -42.922 tors. eta vs tors. theta energy: -81.191 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: 6 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -1123.300991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.300991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.700991 (E_RNA) where: Base-Base interactions energy: -683.976 where: short stacking energy: -302.961 Base-Backbone interact. energy: 0.433 local terms energy: -283.157485 where: bonds (distance) C4'-P energy: -63.728 bonds (distance) P-C4' energy: -49.934 flat angles C4'-P-C4' energy: -62.021 flat angles P-C4'-P energy: -30.142 tors. eta vs tors. theta energy: -77.332 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: 118 Temperature: 1.250000 Total energy: -942.621712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.621712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.021712 (E_RNA) where: Base-Base interactions energy: -536.566 where: short stacking energy: -222.272 Base-Backbone interact. energy: -1.512 local terms energy: -247.943590 where: bonds (distance) C4'-P energy: -46.023 bonds (distance) P-C4' energy: -50.339 flat angles C4'-P-C4' energy: -63.944 flat angles P-C4'-P energy: -36.120 tors. eta vs tors. theta energy: -51.518 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: 8 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -954.284936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.284936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.284936 (E_RNA) where: Base-Base interactions energy: -527.596 where: short stacking energy: -231.332 Base-Backbone interact. energy: -0.642 local terms energy: -273.047333 where: bonds (distance) C4'-P energy: -47.811 bonds (distance) P-C4' energy: -58.899 flat angles C4'-P-C4' energy: -65.689 flat angles P-C4'-P energy: -41.179 tors. eta vs tors. theta energy: -59.468 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: 1 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -905.363628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.363628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.763628 (E_RNA) where: Base-Base interactions energy: -502.870 where: short stacking energy: -203.596 Base-Backbone interact. energy: -0.522 local terms energy: -245.371604 where: bonds (distance) C4'-P energy: -53.282 bonds (distance) P-C4' energy: -37.657 flat angles C4'-P-C4' energy: -63.851 flat angles P-C4'-P energy: -45.212 tors. eta vs tors. theta energy: -45.371 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: 5 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1408.905807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.905807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.305807 (E_RNA) where: Base-Base interactions energy: -879.363 where: short stacking energy: -367.801 Base-Backbone interact. energy: -1.305 local terms energy: -371.637696 where: bonds (distance) C4'-P energy: -64.691 bonds (distance) P-C4' energy: -61.875 flat angles C4'-P-C4' energy: -80.931 flat angles P-C4'-P energy: -56.255 tors. eta vs tors. theta energy: -107.885 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: 2, replica: 4 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -1370.136924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.136924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.736924 (E_RNA) where: Base-Base interactions energy: -823.204 where: short stacking energy: -345.903 Base-Backbone interact. energy: -1.194 local terms energy: -387.338686 where: bonds (distance) C4'-P energy: -71.049 bonds (distance) P-C4' energy: -70.061 flat angles C4'-P-C4' energy: -73.971 flat angles P-C4'-P energy: -60.642 tors. eta vs tors. theta energy: -111.616 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: 3, replica: 7 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -1290.818071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.818071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.218071 (E_RNA) where: Base-Base interactions energy: -783.408 where: short stacking energy: -325.751 Base-Backbone interact. energy: -0.491 local terms energy: -350.319504 where: bonds (distance) C4'-P energy: -71.116 bonds (distance) P-C4' energy: -69.529 flat angles C4'-P-C4' energy: -71.772 flat angles P-C4'-P energy: -45.373 tors. eta vs tors. theta energy: -92.529 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -1286.425852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.425852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.025852 (E_RNA) where: Base-Base interactions energy: -774.621 where: short stacking energy: -341.322 Base-Backbone interact. energy: -1.500 local terms energy: -351.904761 where: bonds (distance) C4'-P energy: -55.785 bonds (distance) P-C4' energy: -63.214 flat angles C4'-P-C4' energy: -71.542 flat angles P-C4'-P energy: -52.041 tors. eta vs tors. theta energy: -109.322 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: 3 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -1205.693892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.693892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.693892 (E_RNA) where: Base-Base interactions energy: -717.133 where: short stacking energy: -321.485 Base-Backbone interact. energy: -0.560 local terms energy: -335.000847 where: bonds (distance) C4'-P energy: -53.831 bonds (distance) P-C4' energy: -58.642 flat angles C4'-P-C4' energy: -70.552 flat angles P-C4'-P energy: -49.654 tors. eta vs tors. theta energy: -102.322 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: 10 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -1147.545822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.545822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.545822 (E_RNA) where: Base-Base interactions energy: -684.475 where: short stacking energy: -285.334 Base-Backbone interact. energy: 0.321 local terms energy: -310.392071 where: bonds (distance) C4'-P energy: -52.748 bonds (distance) P-C4' energy: -60.956 flat angles C4'-P-C4' energy: -72.132 flat angles P-C4'-P energy: -46.205 tors. eta vs tors. theta energy: -78.351 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: 6 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -1097.357144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.357144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.157144 (E_RNA) where: Base-Base interactions energy: -664.795 where: short stacking energy: -269.567 Base-Backbone interact. energy: 1.394 local terms energy: -282.756058 where: bonds (distance) C4'-P energy: -51.155 bonds (distance) P-C4' energy: -51.508 flat angles C4'-P-C4' energy: -61.609 flat angles P-C4'-P energy: -48.176 tors. eta vs tors. theta energy: -70.308 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: 119 Temperature: 1.250000 Total energy: -1001.573714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.573714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.173714 (E_RNA) where: Base-Base interactions energy: -549.622 where: short stacking energy: -256.869 Base-Backbone interact. energy: -1.064 local terms energy: -292.487092 where: bonds (distance) C4'-P energy: -53.206 bonds (distance) P-C4' energy: -55.540 flat angles C4'-P-C4' energy: -68.273 flat angles P-C4'-P energy: -49.318 tors. eta vs tors. theta energy: -66.150 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: 9, replica: 8 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -940.752681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.752681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.352681 (E_RNA) where: Base-Base interactions energy: -510.149 where: short stacking energy: -220.838 Base-Backbone interact. energy: 2.877 local terms energy: -275.080659 where: bonds (distance) C4'-P energy: -57.770 bonds (distance) P-C4' energy: -55.340 flat angles C4'-P-C4' energy: -61.880 flat angles P-C4'-P energy: -37.469 tors. eta vs tors. theta energy: -62.622 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: 1 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -907.946700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.946700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.546700 (E_RNA) where: Base-Base interactions energy: -501.417 where: short stacking energy: -217.027 Base-Backbone interact. energy: 1.303 local terms energy: -249.433390 where: bonds (distance) C4'-P energy: -53.750 bonds (distance) P-C4' energy: -52.131 flat angles C4'-P-C4' energy: -61.442 flat angles P-C4'-P energy: -31.765 tors. eta vs tors. theta energy: -50.345 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: 5 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1418.683816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.683816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.283816 (E_RNA) where: Base-Base interactions energy: -881.912 where: short stacking energy: -369.443 Base-Backbone interact. energy: -3.261 local terms energy: -375.110509 where: bonds (distance) C4'-P energy: -61.106 bonds (distance) P-C4' energy: -66.049 flat angles C4'-P-C4' energy: -83.024 flat angles P-C4'-P energy: -54.644 tors. eta vs tors. theta energy: -110.287 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: 2, replica: 4 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -1377.597742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.597742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.197742 (E_RNA) where: Base-Base interactions energy: -851.794 where: short stacking energy: -362.272 Base-Backbone interact. energy: -4.350 local terms energy: -363.054226 where: bonds (distance) C4'-P energy: -59.016 bonds (distance) P-C4' energy: -63.146 flat angles C4'-P-C4' energy: -70.294 flat angles P-C4'-P energy: -55.038 tors. eta vs tors. theta energy: -115.561 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: 3, replica: 2 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -1324.391017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.391017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.391017 (E_RNA) where: Base-Base interactions energy: -791.626 where: short stacking energy: -343.871 Base-Backbone interact. energy: 0.202 local terms energy: -379.967458 where: bonds (distance) C4'-P energy: -73.642 bonds (distance) P-C4' energy: -66.896 flat angles C4'-P-C4' energy: -74.444 flat angles P-C4'-P energy: -50.252 tors. eta vs tors. theta energy: -114.734 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: 120 Temperature: 1.050000 Total energy: -1268.797956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.797956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.997956 (E_RNA) where: Base-Base interactions energy: -781.670 where: short stacking energy: -339.751 Base-Backbone interact. energy: -1.232 local terms energy: -331.095354 where: bonds (distance) C4'-P energy: -54.064 bonds (distance) P-C4' energy: -64.746 flat angles C4'-P-C4' energy: -72.988 flat angles P-C4'-P energy: -40.481 tors. eta vs tors. theta energy: -98.815 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: 3 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -1204.634529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.634529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.034529 (E_RNA) where: Base-Base interactions energy: -721.277 where: short stacking energy: -311.575 Base-Backbone interact. energy: -0.432 local terms energy: -326.325591 where: bonds (distance) C4'-P energy: -53.775 bonds (distance) P-C4' energy: -66.634 flat angles C4'-P-C4' energy: -65.177 flat angles P-C4'-P energy: -47.923 tors. eta vs tors. theta energy: -92.817 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: 120 Temperature: 1.150000 Total energy: -1130.595918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.595918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.995918 (E_RNA) where: Base-Base interactions energy: -650.729 where: short stacking energy: -273.617 Base-Backbone interact. energy: -0.621 local terms energy: -322.645782 where: bonds (distance) C4'-P energy: -65.998 bonds (distance) P-C4' energy: -63.733 flat angles C4'-P-C4' energy: -69.905 flat angles P-C4'-P energy: -46.299 tors. eta vs tors. theta energy: -76.710 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -979.513862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.513862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.713862 (E_RNA) where: Base-Base interactions energy: -546.485 where: short stacking energy: -242.164 Base-Backbone interact. energy: -1.216 local terms energy: -277.012826 where: bonds (distance) C4'-P energy: -43.517 bonds (distance) P-C4' energy: -66.875 flat angles C4'-P-C4' energy: -61.380 flat angles P-C4'-P energy: -37.163 tors. eta vs tors. theta energy: -68.079 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: 6 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -987.103219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.103219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.903219 (E_RNA) where: Base-Base interactions energy: -545.504 where: short stacking energy: -231.008 Base-Backbone interact. energy: 1.247 local terms energy: -291.646743 where: bonds (distance) C4'-P energy: -56.965 bonds (distance) P-C4' energy: -64.617 flat angles C4'-P-C4' energy: -65.372 flat angles P-C4'-P energy: -43.435 tors. eta vs tors. theta energy: -61.259 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: 8 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -923.771016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.771016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.371016 (E_RNA) where: Base-Base interactions energy: -519.262 where: short stacking energy: -212.795 Base-Backbone interact. energy: -1.721 local terms energy: -244.387494 where: bonds (distance) C4'-P energy: -50.046 bonds (distance) P-C4' energy: -54.597 flat angles C4'-P-C4' energy: -62.148 flat angles P-C4'-P energy: -33.987 tors. eta vs tors. theta energy: -43.610 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: 1 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -907.940791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.940791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.340791 (E_RNA) where: Base-Base interactions energy: -490.635 where: short stacking energy: -205.947 Base-Backbone interact. energy: 1.876 local terms energy: -262.582374 where: bonds (distance) C4'-P energy: -47.588 bonds (distance) P-C4' energy: -59.373 flat angles C4'-P-C4' energy: -60.538 flat angles P-C4'-P energy: -46.359 tors. eta vs tors. theta energy: -48.726 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: 1, replica: 5 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1420.283056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.283056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.883056 (E_RNA) where: Base-Base interactions energy: -878.164 where: short stacking energy: -379.845 Base-Backbone interact. energy: -0.774 local terms energy: -382.944701 where: bonds (distance) C4'-P energy: -71.548 bonds (distance) P-C4' energy: -58.229 flat angles C4'-P-C4' energy: -84.740 flat angles P-C4'-P energy: -57.626 tors. eta vs tors. theta energy: -110.801 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: 2, replica: 4 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -1397.977088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.977088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.177088 (E_RNA) where: Base-Base interactions energy: -858.010 where: short stacking energy: -367.650 Base-Backbone interact. energy: -0.841 local terms energy: -384.326119 where: bonds (distance) C4'-P energy: -72.867 bonds (distance) P-C4' energy: -78.041 flat angles C4'-P-C4' energy: -72.916 flat angles P-C4'-P energy: -54.311 tors. eta vs tors. theta energy: -106.192 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: 121 Temperature: 1.000000 Total energy: -1338.295842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.295842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.495842 (E_RNA) where: Base-Base interactions energy: -814.563 where: short stacking energy: -349.796 Base-Backbone interact. energy: 0.163 local terms energy: -369.095777 where: bonds (distance) C4'-P energy: -65.221 bonds (distance) P-C4' energy: -65.710 flat angles C4'-P-C4' energy: -74.535 flat angles P-C4'-P energy: -54.089 tors. eta vs tors. theta energy: -109.541 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: 121 Temperature: 1.050000 Total energy: -1281.315525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.315525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.715525 (E_RNA) where: Base-Base interactions energy: -796.596 where: short stacking energy: -343.302 Base-Backbone interact. energy: -0.379 local terms energy: -327.739832 where: bonds (distance) C4'-P energy: -59.349 bonds (distance) P-C4' energy: -56.287 flat angles C4'-P-C4' energy: -72.945 flat angles P-C4'-P energy: -39.780 tors. eta vs tors. theta energy: -99.379 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: 121 Temperature: 1.100000 Total energy: -1174.262980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.262980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.662980 (E_RNA) where: Base-Base interactions energy: -697.771 where: short stacking energy: -300.034 Base-Backbone interact. energy: 0.156 local terms energy: -320.048701 where: bonds (distance) C4'-P energy: -64.714 bonds (distance) P-C4' energy: -70.219 flat angles C4'-P-C4' energy: -66.477 flat angles P-C4'-P energy: -35.683 tors. eta vs tors. theta energy: -82.956 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: 121 Temperature: 1.150000 Total energy: -1148.384884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.384884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.784884 (E_RNA) where: Base-Base interactions energy: -690.329 where: short stacking energy: -298.905 Base-Backbone interact. energy: -0.849 local terms energy: -300.606930 where: bonds (distance) C4'-P energy: -55.226 bonds (distance) P-C4' energy: -52.194 flat angles C4'-P-C4' energy: -79.590 flat angles P-C4'-P energy: -30.776 tors. eta vs tors. theta energy: -82.820 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: 9 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -991.782018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.782018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.182018 (E_RNA) where: Base-Base interactions energy: -566.899 where: short stacking energy: -244.324 Base-Backbone interact. energy: -0.837 local terms energy: -267.446344 where: bonds (distance) C4'-P energy: -58.278 bonds (distance) P-C4' energy: -43.923 flat angles C4'-P-C4' energy: -66.071 flat angles P-C4'-P energy: -44.855 tors. eta vs tors. theta energy: -54.320 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: 8 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -968.362137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.362137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.762137 (E_RNA) where: Base-Base interactions energy: -530.146 where: short stacking energy: -231.312 Base-Backbone interact. energy: -0.845 local terms energy: -280.771201 where: bonds (distance) C4'-P energy: -49.725 bonds (distance) P-C4' energy: -63.947 flat angles C4'-P-C4' energy: -67.373 flat angles P-C4'-P energy: -43.827 tors. eta vs tors. theta energy: -55.899 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: 6 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -954.045030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.045030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.045030 (E_RNA) where: Base-Base interactions energy: -552.570 where: short stacking energy: -229.345 Base-Backbone interact. energy: -1.069 local terms energy: -247.405982 where: bonds (distance) C4'-P energy: -56.187 bonds (distance) P-C4' energy: -55.544 flat angles C4'-P-C4' energy: -66.189 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -55.727 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: 1 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -890.963720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.963720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.963720 (E_RNA) where: Base-Base interactions energy: -499.151 where: short stacking energy: -199.378 Base-Backbone interact. energy: -0.704 local terms energy: -238.107809 where: bonds (distance) C4'-P energy: -59.878 bonds (distance) P-C4' energy: -53.069 flat angles C4'-P-C4' energy: -54.292 flat angles P-C4'-P energy: -30.551 tors. eta vs tors. theta energy: -40.317 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: 1, replica: 4 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1412.871930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.871930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.471930 (E_RNA) where: Base-Base interactions energy: -887.220 where: short stacking energy: -380.265 Base-Backbone interact. energy: -0.802 local terms energy: -366.450293 where: bonds (distance) C4'-P energy: -65.206 bonds (distance) P-C4' energy: -67.600 flat angles C4'-P-C4' energy: -73.406 flat angles P-C4'-P energy: -54.687 tors. eta vs tors. theta energy: -105.551 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: 2, replica: 5 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -1394.965680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.965680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.365680 (E_RNA) where: Base-Base interactions energy: -864.172 where: short stacking energy: -358.601 Base-Backbone interact. energy: -1.151 local terms energy: -373.042470 where: bonds (distance) C4'-P energy: -67.953 bonds (distance) P-C4' energy: -68.881 flat angles C4'-P-C4' energy: -74.115 flat angles P-C4'-P energy: -51.987 tors. eta vs tors. theta energy: -110.106 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: 122 Temperature: 1.000000 Total energy: -1325.877125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.877125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.477125 (E_RNA) where: Base-Base interactions energy: -802.374 where: short stacking energy: -351.478 Base-Backbone interact. energy: 0.790 local terms energy: -365.893186 where: bonds (distance) C4'-P energy: -70.799 bonds (distance) P-C4' energy: -64.352 flat angles C4'-P-C4' energy: -75.864 flat angles P-C4'-P energy: -46.302 tors. eta vs tors. theta energy: -108.577 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: 122 Temperature: 1.050000 Total energy: -1256.833604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.833604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.433604 (E_RNA) where: Base-Base interactions energy: -777.798 where: short stacking energy: -318.579 Base-Backbone interact. energy: -2.871 local terms energy: -317.764400 where: bonds (distance) C4'-P energy: -61.005 bonds (distance) P-C4' energy: -51.041 flat angles C4'-P-C4' energy: -71.619 flat angles P-C4'-P energy: -45.706 tors. eta vs tors. theta energy: -88.393 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: 10 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -1178.474743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.474743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.074743 (E_RNA) where: Base-Base interactions energy: -693.417 where: short stacking energy: -291.709 Base-Backbone interact. energy: 2.273 local terms energy: -328.930745 where: bonds (distance) C4'-P energy: -75.561 bonds (distance) P-C4' energy: -63.331 flat angles C4'-P-C4' energy: -65.272 flat angles P-C4'-P energy: -44.179 tors. eta vs tors. theta energy: -80.588 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: 122 Temperature: 1.150000 Total energy: -1155.061705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.061705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.461705 (E_RNA) where: Base-Base interactions energy: -689.568 where: short stacking energy: -287.037 Base-Backbone interact. energy: -0.121 local terms energy: -308.773288 where: bonds (distance) C4'-P energy: -67.251 bonds (distance) P-C4' energy: -65.608 flat angles C4'-P-C4' energy: -63.555 flat angles P-C4'-P energy: -32.672 tors. eta vs tors. theta energy: -79.687 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: 9 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -982.030858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.030858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.230858 (E_RNA) where: Base-Base interactions energy: -538.260 where: short stacking energy: -235.327 Base-Backbone interact. energy: -0.425 local terms energy: -288.546114 where: bonds (distance) C4'-P energy: -53.445 bonds (distance) P-C4' energy: -54.570 flat angles C4'-P-C4' energy: -63.183 flat angles P-C4'-P energy: -47.179 tors. eta vs tors. theta energy: -70.169 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: 8 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -953.554348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.554348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.954348 (E_RNA) where: Base-Base interactions energy: -546.970 where: short stacking energy: -241.840 Base-Backbone interact. energy: 1.583 local terms energy: -251.567252 where: bonds (distance) C4'-P energy: -36.037 bonds (distance) P-C4' energy: -44.383 flat angles C4'-P-C4' energy: -69.492 flat angles P-C4'-P energy: -43.152 tors. eta vs tors. theta energy: -58.504 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: 6 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -986.632869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.632869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.032869 (E_RNA) where: Base-Base interactions energy: -543.022 where: short stacking energy: -243.225 Base-Backbone interact. energy: -0.909 local terms energy: -286.101801 where: bonds (distance) C4'-P energy: -59.371 bonds (distance) P-C4' energy: -59.884 flat angles C4'-P-C4' energy: -62.395 flat angles P-C4'-P energy: -38.342 tors. eta vs tors. theta energy: -66.109 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: 1 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -914.516402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.516402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.716402 (E_RNA) where: Base-Base interactions energy: -509.752 where: short stacking energy: -205.941 Base-Backbone interact. energy: 0.440 local terms energy: -250.404320 where: bonds (distance) C4'-P energy: -51.548 bonds (distance) P-C4' energy: -60.173 flat angles C4'-P-C4' energy: -57.991 flat angles P-C4'-P energy: -34.736 tors. eta vs tors. theta energy: -45.956 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: 4 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1438.083164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.083164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.683164 (E_RNA) where: Base-Base interactions energy: -877.916 where: short stacking energy: -378.096 Base-Backbone interact. energy: -0.731 local terms energy: -401.036562 where: bonds (distance) C4'-P energy: -76.002 bonds (distance) P-C4' energy: -71.303 flat angles C4'-P-C4' energy: -75.930 flat angles P-C4'-P energy: -62.172 tors. eta vs tors. theta energy: -115.630 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: 2, replica: 5 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -1406.088345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.088345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.688345 (E_RNA) where: Base-Base interactions energy: -874.881 where: short stacking energy: -351.077 Base-Backbone interact. energy: -2.160 local terms energy: -370.647448 where: bonds (distance) C4'-P energy: -64.280 bonds (distance) P-C4' energy: -71.045 flat angles C4'-P-C4' energy: -77.135 flat angles P-C4'-P energy: -54.693 tors. eta vs tors. theta energy: -103.494 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: 3, replica: 2 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -1317.866412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.866412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.466412 (E_RNA) where: Base-Base interactions energy: -814.510 where: short stacking energy: -356.143 Base-Backbone interact. energy: -0.255 local terms energy: -344.701760 where: bonds (distance) C4'-P energy: -67.685 bonds (distance) P-C4' energy: -61.933 flat angles C4'-P-C4' energy: -65.187 flat angles P-C4'-P energy: -45.342 tors. eta vs tors. theta energy: -104.556 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: 10 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -1245.057084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.057084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.657084 (E_RNA) where: Base-Base interactions energy: -740.354 where: short stacking energy: -319.382 Base-Backbone interact. energy: -1.193 local terms energy: -345.110721 where: bonds (distance) C4'-P energy: -68.684 bonds (distance) P-C4' energy: -63.574 flat angles C4'-P-C4' energy: -75.841 flat angles P-C4'-P energy: -47.065 tors. eta vs tors. theta energy: -89.947 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: 123 Temperature: 1.100000 Total energy: -1237.389479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.389479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.589479 (E_RNA) where: Base-Base interactions energy: -767.520 where: short stacking energy: -319.469 Base-Backbone interact. energy: -0.703 local terms energy: -314.367086 where: bonds (distance) C4'-P energy: -41.368 bonds (distance) P-C4' energy: -67.802 flat angles C4'-P-C4' energy: -75.197 flat angles P-C4'-P energy: -43.381 tors. eta vs tors. theta energy: -86.619 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: 123 Temperature: 1.150000 Total energy: -1152.057132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.057132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.857132 (E_RNA) where: Base-Base interactions energy: -713.248 where: short stacking energy: -289.964 Base-Backbone interact. energy: -1.490 local terms energy: -286.118645 where: bonds (distance) C4'-P energy: -52.713 bonds (distance) P-C4' energy: -55.144 flat angles C4'-P-C4' energy: -70.287 flat angles P-C4'-P energy: -29.652 tors. eta vs tors. theta energy: -78.323 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: 9 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -981.411025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.411025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.411025 (E_RNA) where: Base-Base interactions energy: -539.924 where: short stacking energy: -235.409 Base-Backbone interact. energy: -1.336 local terms energy: -287.150321 where: bonds (distance) C4'-P energy: -59.164 bonds (distance) P-C4' energy: -58.396 flat angles C4'-P-C4' energy: -67.459 flat angles P-C4'-P energy: -47.553 tors. eta vs tors. theta energy: -54.578 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: 6 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -974.571300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.571300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.971300 (E_RNA) where: Base-Base interactions energy: -530.835 where: short stacking energy: -221.985 Base-Backbone interact. energy: -1.926 local terms energy: -285.209820 where: bonds (distance) C4'-P energy: -55.161 bonds (distance) P-C4' energy: -68.695 flat angles C4'-P-C4' energy: -65.261 flat angles P-C4'-P energy: -39.850 tors. eta vs tors. theta energy: -56.243 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: 8 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -908.566715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.566715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.966715 (E_RNA) where: Base-Base interactions energy: -498.000 where: short stacking energy: -204.647 Base-Backbone interact. energy: -1.597 local terms energy: -252.370326 where: bonds (distance) C4'-P energy: -53.551 bonds (distance) P-C4' energy: -59.650 flat angles C4'-P-C4' energy: -61.474 flat angles P-C4'-P energy: -31.585 tors. eta vs tors. theta energy: -46.110 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: 1 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -945.719527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.719527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.719527 (E_RNA) where: Base-Base interactions energy: -511.411 where: short stacking energy: -207.456 Base-Backbone interact. energy: -1.402 local terms energy: -279.906767 where: bonds (distance) C4'-P energy: -56.161 bonds (distance) P-C4' energy: -75.249 flat angles C4'-P-C4' energy: -58.303 flat angles P-C4'-P energy: -38.853 tors. eta vs tors. theta energy: -51.340 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: 1, replica: 4 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1400.483711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.483711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.483711 (E_RNA) where: Base-Base interactions energy: -869.190 where: short stacking energy: -366.416 Base-Backbone interact. energy: -0.851 local terms energy: -377.442714 where: bonds (distance) C4'-P energy: -55.869 bonds (distance) P-C4' energy: -77.572 flat angles C4'-P-C4' energy: -78.420 flat angles P-C4'-P energy: -53.130 tors. eta vs tors. theta energy: -112.453 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: 2, replica: 5 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -1394.908224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.908224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.108224 (E_RNA) where: Base-Base interactions energy: -874.478 where: short stacking energy: -371.928 Base-Backbone interact. energy: -0.063 local terms energy: -365.567317 where: bonds (distance) C4'-P energy: -63.092 bonds (distance) P-C4' energy: -61.590 flat angles C4'-P-C4' energy: -72.684 flat angles P-C4'-P energy: -52.136 tors. eta vs tors. theta energy: -116.066 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: 124 Temperature: 1.000000 Total energy: -1342.810415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.810415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.010415 (E_RNA) where: Base-Base interactions energy: -810.416 where: short stacking energy: -344.154 Base-Backbone interact. energy: -1.577 local terms energy: -376.017003 where: bonds (distance) C4'-P energy: -62.322 bonds (distance) P-C4' energy: -63.215 flat angles C4'-P-C4' energy: -85.944 flat angles P-C4'-P energy: -52.358 tors. eta vs tors. theta energy: -112.179 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: 10 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -1237.969115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.969115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.569115 (E_RNA) where: Base-Base interactions energy: -737.836 where: short stacking energy: -325.379 Base-Backbone interact. energy: 0.052 local terms energy: -341.785560 where: bonds (distance) C4'-P energy: -51.743 bonds (distance) P-C4' energy: -66.895 flat angles C4'-P-C4' energy: -68.157 flat angles P-C4'-P energy: -53.520 tors. eta vs tors. theta energy: -101.470 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: 3 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -1184.660450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.660450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.860450 (E_RNA) where: Base-Base interactions energy: -697.451 where: short stacking energy: -299.514 Base-Backbone interact. energy: -0.987 local terms energy: -331.423312 where: bonds (distance) C4'-P energy: -60.780 bonds (distance) P-C4' energy: -67.877 flat angles C4'-P-C4' energy: -71.071 flat angles P-C4'-P energy: -46.902 tors. eta vs tors. theta energy: -84.794 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: 124 Temperature: 1.150000 Total energy: -1168.523180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.523180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.723180 (E_RNA) where: Base-Base interactions energy: -716.324 where: short stacking energy: -286.849 Base-Backbone interact. energy: -1.796 local terms energy: -304.603789 where: bonds (distance) C4'-P energy: -51.533 bonds (distance) P-C4' energy: -64.100 flat angles C4'-P-C4' energy: -63.242 flat angles P-C4'-P energy: -46.985 tors. eta vs tors. theta energy: -78.744 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: 6 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -989.666416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.666416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.066416 (E_RNA) where: Base-Base interactions energy: -548.961 where: short stacking energy: -231.886 Base-Backbone interact. energy: -0.853 local terms energy: -283.252293 where: bonds (distance) C4'-P energy: -45.523 bonds (distance) P-C4' energy: -60.138 flat angles C4'-P-C4' energy: -63.477 flat angles P-C4'-P energy: -53.853 tors. eta vs tors. theta energy: -60.261 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: 124 Temperature: 1.250000 Total energy: -956.743175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.743175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.143175 (E_RNA) where: Base-Base interactions energy: -524.482 where: short stacking energy: -224.876 Base-Backbone interact. energy: -0.810 local terms energy: -274.851630 where: bonds (distance) C4'-P energy: -63.352 bonds (distance) P-C4' energy: -55.701 flat angles C4'-P-C4' energy: -68.013 flat angles P-C4'-P energy: -34.477 tors. eta vs tors. theta energy: -53.309 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: 1 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -930.119947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.119947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.519947 (E_RNA) where: Base-Base interactions energy: -538.680 where: short stacking energy: -233.012 Base-Backbone interact. energy: -0.570 local terms energy: -234.269347 where: bonds (distance) C4'-P energy: -49.466 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -63.833 flat angles P-C4'-P energy: -37.638 tors. eta vs tors. theta energy: -59.582 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: 8 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -907.601464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.601464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.601464 (E_RNA) where: Base-Base interactions energy: -499.612 where: short stacking energy: -203.123 Base-Backbone interact. energy: 0.771 local terms energy: -255.760578 where: bonds (distance) C4'-P energy: -57.522 bonds (distance) P-C4' energy: -47.595 flat angles C4'-P-C4' energy: -55.917 flat angles P-C4'-P energy: -43.494 tors. eta vs tors. theta energy: -51.232 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: 1, replica: 4 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1410.676982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.676982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.276982 (E_RNA) where: Base-Base interactions energy: -888.112 where: short stacking energy: -370.406 Base-Backbone interact. energy: -0.596 local terms energy: -363.569529 where: bonds (distance) C4'-P energy: -64.049 bonds (distance) P-C4' energy: -65.984 flat angles C4'-P-C4' energy: -72.556 flat angles P-C4'-P energy: -54.405 tors. eta vs tors. theta energy: -106.576 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: 2, replica: 2 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -1334.160359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.160359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.760359 (E_RNA) where: Base-Base interactions energy: -820.136 where: short stacking energy: -347.454 Base-Backbone interact. energy: -1.286 local terms energy: -354.337912 where: bonds (distance) C4'-P energy: -57.994 bonds (distance) P-C4' energy: -61.513 flat angles C4'-P-C4' energy: -76.154 flat angles P-C4'-P energy: -52.039 tors. eta vs tors. theta energy: -106.638 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: 3, replica: 5 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -1373.938324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.938324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.538324 (E_RNA) where: Base-Base interactions energy: -844.616 where: short stacking energy: -357.125 Base-Backbone interact. energy: -0.160 local terms energy: -370.761946 where: bonds (distance) C4'-P energy: -57.542 bonds (distance) P-C4' energy: -72.125 flat angles C4'-P-C4' energy: -78.197 flat angles P-C4'-P energy: -52.707 tors. eta vs tors. theta energy: -110.190 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: 10 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -1254.149582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.149582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.549582 (E_RNA) where: Base-Base interactions energy: -745.440 where: short stacking energy: -308.252 Base-Backbone interact. energy: -1.183 local terms energy: -350.926177 where: bonds (distance) C4'-P energy: -65.467 bonds (distance) P-C4' energy: -71.638 flat angles C4'-P-C4' energy: -69.866 flat angles P-C4'-P energy: -46.874 tors. eta vs tors. theta energy: -97.081 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: 125 Temperature: 1.100000 Total energy: -1180.134853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.134853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.734853 (E_RNA) where: Base-Base interactions energy: -717.415 where: short stacking energy: -290.294 Base-Backbone interact. energy: 4.847 local terms energy: -309.167335 where: bonds (distance) C4'-P energy: -62.334 bonds (distance) P-C4' energy: -50.435 flat angles C4'-P-C4' energy: -68.032 flat angles P-C4'-P energy: -48.633 tors. eta vs tors. theta energy: -79.734 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: 7 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -1154.541351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.541351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.941351 (E_RNA) where: Base-Base interactions energy: -680.980 where: short stacking energy: -276.471 Base-Backbone interact. energy: -1.591 local terms energy: -315.371034 where: bonds (distance) C4'-P energy: -59.055 bonds (distance) P-C4' energy: -64.147 flat angles C4'-P-C4' energy: -72.816 flat angles P-C4'-P energy: -45.188 tors. eta vs tors. theta energy: -74.166 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: 6 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -1004.746111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.746111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.146111 (E_RNA) where: Base-Base interactions energy: -560.369 where: short stacking energy: -261.659 Base-Backbone interact. energy: -0.638 local terms energy: -287.138749 where: bonds (distance) C4'-P energy: -64.021 bonds (distance) P-C4' energy: -61.355 flat angles C4'-P-C4' energy: -61.991 flat angles P-C4'-P energy: -30.081 tors. eta vs tors. theta energy: -69.691 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: 125 Temperature: 1.250000 Total energy: -924.439274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.439274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.039274 (E_RNA) where: Base-Base interactions energy: -524.380 where: short stacking energy: -230.740 Base-Backbone interact. energy: 0.233 local terms energy: -241.892263 where: bonds (distance) C4'-P energy: -51.056 bonds (distance) P-C4' energy: -51.431 flat angles C4'-P-C4' energy: -61.443 flat angles P-C4'-P energy: -34.893 tors. eta vs tors. theta energy: -43.069 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: 9, replica: 1 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -935.861641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.861641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.661641 (E_RNA) where: Base-Base interactions energy: -533.244 where: short stacking energy: -230.032 Base-Backbone interact. energy: 0.002 local terms energy: -251.419660 where: bonds (distance) C4'-P energy: -55.821 bonds (distance) P-C4' energy: -58.753 flat angles C4'-P-C4' energy: -57.159 flat angles P-C4'-P energy: -35.763 tors. eta vs tors. theta energy: -43.923 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: 10, replica: 8 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -928.442281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.442281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.242281 (E_RNA) where: Base-Base interactions energy: -516.878 where: short stacking energy: -228.667 Base-Backbone interact. energy: 0.658 local terms energy: -261.022564 where: bonds (distance) C4'-P energy: -58.556 bonds (distance) P-C4' energy: -51.941 flat angles C4'-P-C4' energy: -50.828 flat angles P-C4'-P energy: -42.764 tors. eta vs tors. theta energy: -56.934 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: 1, replica: 4 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -1398.464467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.464467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.864467 (E_RNA) where: Base-Base interactions energy: -874.526 where: short stacking energy: -353.934 Base-Backbone interact. energy: -0.324 local terms energy: -367.014518 where: bonds (distance) C4'-P energy: -58.006 bonds (distance) P-C4' energy: -71.236 flat angles C4'-P-C4' energy: -76.620 flat angles P-C4'-P energy: -53.392 tors. eta vs tors. theta energy: -107.760 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: 2, replica: 2 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -1352.928182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.928182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.128182 (E_RNA) where: Base-Base interactions energy: -819.604 where: short stacking energy: -355.822 Base-Backbone interact. energy: -1.255 local terms energy: -377.269085 where: bonds (distance) C4'-P energy: -71.083 bonds (distance) P-C4' energy: -69.456 flat angles C4'-P-C4' energy: -77.536 flat angles P-C4'-P energy: -48.874 tors. eta vs tors. theta energy: -110.321 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: 5 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -1366.189831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.189831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.589831 (E_RNA) where: Base-Base interactions energy: -846.089 where: short stacking energy: -357.414 Base-Backbone interact. energy: -0.625 local terms energy: -362.875629 where: bonds (distance) C4'-P energy: -62.586 bonds (distance) P-C4' energy: -57.873 flat angles C4'-P-C4' energy: -78.761 flat angles P-C4'-P energy: -53.799 tors. eta vs tors. theta energy: -109.856 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: 126 Temperature: 1.050000 Total energy: -1217.897946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.897946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.497946 (E_RNA) where: Base-Base interactions energy: -726.832 where: short stacking energy: -309.187 Base-Backbone interact. energy: -1.588 local terms energy: -331.077788 where: bonds (distance) C4'-P energy: -61.491 bonds (distance) P-C4' energy: -56.157 flat angles C4'-P-C4' energy: -74.376 flat angles P-C4'-P energy: -50.332 tors. eta vs tors. theta energy: -88.722 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: 126 Temperature: 1.100000 Total energy: -1181.346799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.346799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.746799 (E_RNA) where: Base-Base interactions energy: -701.616 where: short stacking energy: -300.061 Base-Backbone interact. energy: -0.408 local terms energy: -322.722991 where: bonds (distance) C4'-P energy: -56.937 bonds (distance) P-C4' energy: -62.162 flat angles C4'-P-C4' energy: -67.746 flat angles P-C4'-P energy: -53.803 tors. eta vs tors. theta energy: -82.075 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: 126 Temperature: 1.150000 Total energy: -1159.461846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.461846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.061846 (E_RNA) where: Base-Base interactions energy: -684.037 where: short stacking energy: -284.678 Base-Backbone interact. energy: -1.932 local terms energy: -315.092429 where: bonds (distance) C4'-P energy: -65.333 bonds (distance) P-C4' energy: -62.047 flat angles C4'-P-C4' energy: -58.679 flat angles P-C4'-P energy: -47.327 tors. eta vs tors. theta energy: -81.707 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: 9 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -977.710010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.710010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.710010 (E_RNA) where: Base-Base interactions energy: -546.435 where: short stacking energy: -242.713 Base-Backbone interact. energy: -0.663 local terms energy: -277.612263 where: bonds (distance) C4'-P energy: -59.697 bonds (distance) P-C4' energy: -51.187 flat angles C4'-P-C4' energy: -64.909 flat angles P-C4'-P energy: -40.057 tors. eta vs tors. theta energy: -61.762 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: 6 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -941.810186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.810186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.610186 (E_RNA) where: Base-Base interactions energy: -527.412 where: short stacking energy: -222.670 Base-Backbone interact. energy: 1.877 local terms energy: -265.074860 where: bonds (distance) C4'-P energy: -59.666 bonds (distance) P-C4' energy: -42.231 flat angles C4'-P-C4' energy: -56.377 flat angles P-C4'-P energy: -36.539 tors. eta vs tors. theta energy: -70.262 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: 8 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -952.037698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.037698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.037698 (E_RNA) where: Base-Base interactions energy: -544.701 where: short stacking energy: -244.729 Base-Backbone interact. energy: -2.075 local terms energy: -252.261382 where: bonds (distance) C4'-P energy: -56.857 bonds (distance) P-C4' energy: -58.748 flat angles C4'-P-C4' energy: -52.311 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -68.394 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: 1 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -903.599501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.599501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.399501 (E_RNA) where: Base-Base interactions energy: -502.277 where: short stacking energy: -213.163 Base-Backbone interact. energy: 0.802 local terms energy: -250.924563 where: bonds (distance) C4'-P energy: -54.478 bonds (distance) P-C4' energy: -48.394 flat angles C4'-P-C4' energy: -62.083 flat angles P-C4'-P energy: -41.580 tors. eta vs tors. theta energy: -44.390 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: 1, replica: 4 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1400.998477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.998477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.598477 (E_RNA) where: Base-Base interactions energy: -863.887 where: short stacking energy: -350.725 Base-Backbone interact. energy: -0.085 local terms energy: -378.627046 where: bonds (distance) C4'-P energy: -69.640 bonds (distance) P-C4' energy: -67.223 flat angles C4'-P-C4' energy: -79.418 flat angles P-C4'-P energy: -56.935 tors. eta vs tors. theta energy: -105.412 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: 2, replica: 5 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -1404.181209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.181209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.581209 (E_RNA) where: Base-Base interactions energy: -865.134 where: short stacking energy: -360.316 Base-Backbone interact. energy: -1.025 local terms energy: -381.421552 where: bonds (distance) C4'-P energy: -71.802 bonds (distance) P-C4' energy: -73.525 flat angles C4'-P-C4' energy: -74.732 flat angles P-C4'-P energy: -49.649 tors. eta vs tors. theta energy: -111.714 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: 127 Temperature: 1.000000 Total energy: -1311.930607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.930607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.930607 (E_RNA) where: Base-Base interactions energy: -819.711 where: short stacking energy: -353.559 Base-Backbone interact. energy: -0.457 local terms energy: -338.762960 where: bonds (distance) C4'-P energy: -59.832 bonds (distance) P-C4' energy: -64.378 flat angles C4'-P-C4' energy: -66.955 flat angles P-C4'-P energy: -42.515 tors. eta vs tors. theta energy: -105.083 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: 127 Temperature: 1.050000 Total energy: -1185.813924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.813924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.213924 (E_RNA) where: Base-Base interactions energy: -718.397 where: short stacking energy: -291.259 Base-Backbone interact. energy: 0.039 local terms energy: -310.855991 where: bonds (distance) C4'-P energy: -50.821 bonds (distance) P-C4' energy: -57.024 flat angles C4'-P-C4' energy: -78.308 flat angles P-C4'-P energy: -44.622 tors. eta vs tors. theta energy: -80.080 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: 10 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -1211.718072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.718072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.718072 (E_RNA) where: Base-Base interactions energy: -733.044 where: short stacking energy: -305.410 Base-Backbone interact. energy: -2.321 local terms energy: -323.353400 where: bonds (distance) C4'-P energy: -45.846 bonds (distance) P-C4' energy: -68.221 flat angles C4'-P-C4' energy: -69.119 flat angles P-C4'-P energy: -43.975 tors. eta vs tors. theta energy: -96.192 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: 3 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -1148.594979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.594979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.194979 (E_RNA) where: Base-Base interactions energy: -694.143 where: short stacking energy: -294.671 Base-Backbone interact. energy: 0.123 local terms energy: -296.175209 where: bonds (distance) C4'-P energy: -39.423 bonds (distance) P-C4' energy: -61.357 flat angles C4'-P-C4' energy: -68.340 flat angles P-C4'-P energy: -41.145 tors. eta vs tors. theta energy: -85.910 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: 9 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -964.075266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.075266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.475266 (E_RNA) where: Base-Base interactions energy: -547.261 where: short stacking energy: -245.387 Base-Backbone interact. energy: -1.264 local terms energy: -258.950190 where: bonds (distance) C4'-P energy: -43.746 bonds (distance) P-C4' energy: -59.825 flat angles C4'-P-C4' energy: -65.977 flat angles P-C4'-P energy: -35.934 tors. eta vs tors. theta energy: -53.469 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: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -946.814813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.814813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.214813 (E_RNA) where: Base-Base interactions energy: -533.466 where: short stacking energy: -225.432 Base-Backbone interact. energy: -2.388 local terms energy: -254.360970 where: bonds (distance) C4'-P energy: -51.731 bonds (distance) P-C4' energy: -57.733 flat angles C4'-P-C4' energy: -53.617 flat angles P-C4'-P energy: -34.416 tors. eta vs tors. theta energy: -56.864 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: 8 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -944.293966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.293966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.693966 (E_RNA) where: Base-Base interactions energy: -512.531 where: short stacking energy: -231.404 Base-Backbone interact. energy: -1.327 local terms energy: -273.835789 where: bonds (distance) C4'-P energy: -62.767 bonds (distance) P-C4' energy: -55.494 flat angles C4'-P-C4' energy: -56.123 flat angles P-C4'-P energy: -48.617 tors. eta vs tors. theta energy: -50.835 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: 1 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -915.322980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.322980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.522980 (E_RNA) where: Base-Base interactions energy: -498.629 where: short stacking energy: -216.154 Base-Backbone interact. energy: 1.518 local terms energy: -263.411862 where: bonds (distance) C4'-P energy: -57.420 bonds (distance) P-C4' energy: -59.009 flat angles C4'-P-C4' energy: -67.859 flat angles P-C4'-P energy: -31.619 tors. eta vs tors. theta energy: -47.505 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: 128 Temperature: 0.900000 Total energy: -1443.444089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.444089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.844089 (E_RNA) where: Base-Base interactions energy: -898.942 where: short stacking energy: -374.439 Base-Backbone interact. energy: 0.219 local terms energy: -388.120503 where: bonds (distance) C4'-P energy: -71.457 bonds (distance) P-C4' energy: -72.213 flat angles C4'-P-C4' energy: -77.602 flat angles P-C4'-P energy: -53.927 tors. eta vs tors. theta energy: -112.921 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: 2, replica: 4 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -1393.627074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.627074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.227074 (E_RNA) where: Base-Base interactions energy: -860.187 where: short stacking energy: -350.790 Base-Backbone interact. energy: -1.299 local terms energy: -373.740767 where: bonds (distance) C4'-P energy: -57.157 bonds (distance) P-C4' energy: -69.161 flat angles C4'-P-C4' energy: -78.801 flat angles P-C4'-P energy: -62.201 tors. eta vs tors. theta energy: -106.421 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: 3, replica: 2 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -1341.631525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.631525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.231525 (E_RNA) where: Base-Base interactions energy: -793.369 where: short stacking energy: -357.778 Base-Backbone interact. energy: 0.304 local terms energy: -390.166158 where: bonds (distance) C4'-P energy: -67.041 bonds (distance) P-C4' energy: -71.586 flat angles C4'-P-C4' energy: -75.801 flat angles P-C4'-P energy: -63.499 tors. eta vs tors. theta energy: -112.240 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: 128 Temperature: 1.050000 Total energy: -1178.026910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.026910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.426910 (E_RNA) where: Base-Base interactions energy: -720.558 where: short stacking energy: -291.104 Base-Backbone interact. energy: 1.349 local terms energy: -302.218402 where: bonds (distance) C4'-P energy: -55.793 bonds (distance) P-C4' energy: -63.099 flat angles C4'-P-C4' energy: -51.314 flat angles P-C4'-P energy: -52.322 tors. eta vs tors. theta energy: -79.691 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: 10 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -1219.848024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.848024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.448024 (E_RNA) where: Base-Base interactions energy: -741.565 where: short stacking energy: -306.169 Base-Backbone interact. energy: -0.905 local terms energy: -318.978319 where: bonds (distance) C4'-P energy: -54.464 bonds (distance) P-C4' energy: -62.066 flat angles C4'-P-C4' energy: -64.748 flat angles P-C4'-P energy: -44.587 tors. eta vs tors. theta energy: -93.112 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: 128 Temperature: 1.150000 Total energy: -1169.994815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.994815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.194815 (E_RNA) where: Base-Base interactions energy: -674.091 where: short stacking energy: -290.017 Base-Backbone interact. energy: -0.833 local terms energy: -340.270095 where: bonds (distance) C4'-P energy: -62.508 bonds (distance) P-C4' energy: -71.172 flat angles C4'-P-C4' energy: -71.291 flat angles P-C4'-P energy: -56.124 tors. eta vs tors. theta energy: -79.176 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: 9 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -988.566681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.566681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.366681 (E_RNA) where: Base-Base interactions energy: -557.600 where: short stacking energy: -247.364 Base-Backbone interact. energy: -1.989 local terms energy: -277.777891 where: bonds (distance) C4'-P energy: -59.766 bonds (distance) P-C4' energy: -58.058 flat angles C4'-P-C4' energy: -59.298 flat angles P-C4'-P energy: -42.137 tors. eta vs tors. theta energy: -58.518 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: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -946.312962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.312962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.112962 (E_RNA) where: Base-Base interactions energy: -537.135 where: short stacking energy: -222.753 Base-Backbone interact. energy: 0.486 local terms energy: -258.464242 where: bonds (distance) C4'-P energy: -45.463 bonds (distance) P-C4' energy: -68.703 flat angles C4'-P-C4' energy: -54.664 flat angles P-C4'-P energy: -35.467 tors. eta vs tors. theta energy: -54.166 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: 1 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -935.853920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.853920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.053920 (E_RNA) where: Base-Base interactions energy: -534.576 where: short stacking energy: -228.436 Base-Backbone interact. energy: -0.448 local terms energy: -246.030288 where: bonds (distance) C4'-P energy: -50.981 bonds (distance) P-C4' energy: -46.321 flat angles C4'-P-C4' energy: -59.333 flat angles P-C4'-P energy: -39.346 tors. eta vs tors. theta energy: -50.051 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: 8 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -910.408450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.408450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.408450 (E_RNA) where: Base-Base interactions energy: -501.515 where: short stacking energy: -208.217 Base-Backbone interact. energy: 1.131 local terms energy: -257.024177 where: bonds (distance) C4'-P energy: -49.706 bonds (distance) P-C4' energy: -55.262 flat angles C4'-P-C4' energy: -60.830 flat angles P-C4'-P energy: -36.120 tors. eta vs tors. theta energy: -55.106 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: 1, replica: 5 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -1449.723968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.723968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.323968 (E_RNA) where: Base-Base interactions energy: -896.804 where: short stacking energy: -371.466 Base-Backbone interact. energy: -2.723 local terms energy: -391.797647 where: bonds (distance) C4'-P energy: -70.760 bonds (distance) P-C4' energy: -63.782 flat angles C4'-P-C4' energy: -86.755 flat angles P-C4'-P energy: -55.240 tors. eta vs tors. theta energy: -115.260 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: 2, replica: 4 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -1400.188826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.188826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.788826 (E_RNA) where: Base-Base interactions energy: -876.315 where: short stacking energy: -371.022 Base-Backbone interact. energy: -0.795 local terms energy: -364.679134 where: bonds (distance) C4'-P energy: -61.730 bonds (distance) P-C4' energy: -69.868 flat angles C4'-P-C4' energy: -78.816 flat angles P-C4'-P energy: -47.303 tors. eta vs tors. theta energy: -106.962 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: 3, replica: 2 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -1333.453819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.453819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.453819 (E_RNA) where: Base-Base interactions energy: -793.995 where: short stacking energy: -353.392 Base-Backbone interact. energy: -0.148 local terms energy: -386.310525 where: bonds (distance) C4'-P energy: -64.759 bonds (distance) P-C4' energy: -77.100 flat angles C4'-P-C4' energy: -82.511 flat angles P-C4'-P energy: -49.862 tors. eta vs tors. theta energy: -112.079 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: 129 Temperature: 1.050000 Total energy: -1230.351863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.351863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.351863 (E_RNA) where: Base-Base interactions energy: -735.753 where: short stacking energy: -314.140 Base-Backbone interact. energy: -2.366 local terms energy: -339.232044 where: bonds (distance) C4'-P energy: -55.761 bonds (distance) P-C4' energy: -63.650 flat angles C4'-P-C4' energy: -71.330 flat angles P-C4'-P energy: -49.085 tors. eta vs tors. theta energy: -99.407 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: 129 Temperature: 1.100000 Total energy: -1204.954313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.954313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.554313 (E_RNA) where: Base-Base interactions energy: -719.997 where: short stacking energy: -308.554 Base-Backbone interact. energy: -0.878 local terms energy: -325.679124 where: bonds (distance) C4'-P energy: -66.686 bonds (distance) P-C4' energy: -54.960 flat angles C4'-P-C4' energy: -75.399 flat angles P-C4'-P energy: -41.625 tors. eta vs tors. theta energy: -87.009 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: 129 Temperature: 1.150000 Total energy: -1138.149486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.149486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.549486 (E_RNA) where: Base-Base interactions energy: -692.318 where: short stacking energy: -305.141 Base-Backbone interact. energy: -1.718 local terms energy: -287.513766 where: bonds (distance) C4'-P energy: -43.336 bonds (distance) P-C4' energy: -55.915 flat angles C4'-P-C4' energy: -62.611 flat angles P-C4'-P energy: -38.101 tors. eta vs tors. theta energy: -87.550 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: 9 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -988.891494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.891494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.491494 (E_RNA) where: Base-Base interactions energy: -542.658 where: short stacking energy: -255.771 Base-Backbone interact. energy: -0.660 local terms energy: -287.173103 where: bonds (distance) C4'-P energy: -50.050 bonds (distance) P-C4' energy: -57.407 flat angles C4'-P-C4' energy: -66.234 flat angles P-C4'-P energy: -46.660 tors. eta vs tors. theta energy: -66.822 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: 6 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -951.511153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.511153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.511153 (E_RNA) where: Base-Base interactions energy: -527.819 where: short stacking energy: -231.465 Base-Backbone interact. energy: -0.332 local terms energy: -270.360359 where: bonds (distance) C4'-P energy: -60.564 bonds (distance) P-C4' energy: -49.668 flat angles C4'-P-C4' energy: -67.591 flat angles P-C4'-P energy: -35.276 tors. eta vs tors. theta energy: -57.262 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: 1 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -947.023974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.023974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.623974 (E_RNA) where: Base-Base interactions energy: -532.960 where: short stacking energy: -216.010 Base-Backbone interact. energy: -1.701 local terms energy: -262.963200 where: bonds (distance) C4'-P energy: -58.005 bonds (distance) P-C4' energy: -55.277 flat angles C4'-P-C4' energy: -56.658 flat angles P-C4'-P energy: -36.620 tors. eta vs tors. theta energy: -56.404 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: 8 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -917.260588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.260588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.260588 (E_RNA) where: Base-Base interactions energy: -522.180 where: short stacking energy: -230.560 Base-Backbone interact. energy: -2.027 local terms energy: -240.053810 where: bonds (distance) C4'-P energy: -48.336 bonds (distance) P-C4' energy: -54.476 flat angles C4'-P-C4' energy: -56.928 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -53.847 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: 1, replica: 5 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -1426.616884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.616884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.816884 (E_RNA) where: Base-Base interactions energy: -905.212 where: short stacking energy: -361.579 Base-Backbone interact. energy: 0.007 local terms energy: -366.611969 where: bonds (distance) C4'-P energy: -64.445 bonds (distance) P-C4' energy: -61.767 flat angles C4'-P-C4' energy: -82.324 flat angles P-C4'-P energy: -50.597 tors. eta vs tors. theta energy: -107.480 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: 2, replica: 4 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -1376.689261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.689261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.289261 (E_RNA) where: Base-Base interactions energy: -857.231 where: short stacking energy: -365.074 Base-Backbone interact. energy: 3.261 local terms energy: -364.319901 where: bonds (distance) C4'-P energy: -62.117 bonds (distance) P-C4' energy: -68.205 flat angles C4'-P-C4' energy: -69.839 flat angles P-C4'-P energy: -58.010 tors. eta vs tors. theta energy: -106.149 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: 3, replica: 2 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -1332.065334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.065334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.265334 (E_RNA) where: Base-Base interactions energy: -805.956 where: short stacking energy: -352.574 Base-Backbone interact. energy: -0.364 local terms energy: -370.945635 where: bonds (distance) C4'-P energy: -68.639 bonds (distance) P-C4' energy: -63.050 flat angles C4'-P-C4' energy: -81.913 flat angles P-C4'-P energy: -46.618 tors. eta vs tors. theta energy: -110.725 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: 10 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -1223.399211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.399211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.799211 (E_RNA) where: Base-Base interactions energy: -723.853 where: short stacking energy: -295.072 Base-Backbone interact. energy: -0.797 local terms energy: -342.148577 where: bonds (distance) C4'-P energy: -62.751 bonds (distance) P-C4' energy: -67.432 flat angles C4'-P-C4' energy: -70.537 flat angles P-C4'-P energy: -46.736 tors. eta vs tors. theta energy: -94.693 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: 7 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -1190.628482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.628482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.028482 (E_RNA) where: Base-Base interactions energy: -693.794 where: short stacking energy: -297.680 Base-Backbone interact. energy: -4.081 local terms energy: -336.153801 where: bonds (distance) C4'-P energy: -59.779 bonds (distance) P-C4' energy: -66.679 flat angles C4'-P-C4' energy: -74.053 flat angles P-C4'-P energy: -49.219 tors. eta vs tors. theta energy: -86.423 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: 130 Temperature: 1.150000 Total energy: -1149.962591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.962591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.562591 (E_RNA) where: Base-Base interactions energy: -669.289 where: short stacking energy: -290.035 Base-Backbone interact. energy: -1.156 local terms energy: -321.117131 where: bonds (distance) C4'-P energy: -63.090 bonds (distance) P-C4' energy: -67.268 flat angles C4'-P-C4' energy: -69.668 flat angles P-C4'-P energy: -43.027 tors. eta vs tors. theta energy: -78.065 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: 9 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -987.934331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.934331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.134331 (E_RNA) where: Base-Base interactions energy: -557.624 where: short stacking energy: -248.301 Base-Backbone interact. energy: -0.338 local terms energy: -275.172816 where: bonds (distance) C4'-P energy: -52.949 bonds (distance) P-C4' energy: -63.099 flat angles C4'-P-C4' energy: -66.398 flat angles P-C4'-P energy: -35.411 tors. eta vs tors. theta energy: -57.316 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: 6 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -948.897776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.897776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.297776 (E_RNA) where: Base-Base interactions energy: -528.806 where: short stacking energy: -219.180 Base-Backbone interact. energy: 0.280 local terms energy: -263.772036 where: bonds (distance) C4'-P energy: -48.665 bonds (distance) P-C4' energy: -62.876 flat angles C4'-P-C4' energy: -57.065 flat angles P-C4'-P energy: -44.493 tors. eta vs tors. theta energy: -50.672 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: 1 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -951.288574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.288574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.888574 (E_RNA) where: Base-Base interactions energy: -554.637 where: short stacking energy: -247.677 Base-Backbone interact. energy: -0.460 local terms energy: -246.791468 where: bonds (distance) C4'-P energy: -43.142 bonds (distance) P-C4' energy: -50.659 flat angles C4'-P-C4' energy: -46.111 flat angles P-C4'-P energy: -45.865 tors. eta vs tors. theta energy: -61.013 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: 8 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -911.803027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.803027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.203027 (E_RNA) where: Base-Base interactions energy: -509.581 where: short stacking energy: -203.541 Base-Backbone interact. energy: 1.056 local terms energy: -246.678591 where: bonds (distance) C4'-P energy: -63.423 bonds (distance) P-C4' energy: -46.598 flat angles C4'-P-C4' energy: -55.600 flat angles P-C4'-P energy: -34.406 tors. eta vs tors. theta energy: -46.651 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: 5 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1410.610212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.610212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.010212 (E_RNA) where: Base-Base interactions energy: -874.778 where: short stacking energy: -364.239 Base-Backbone interact. energy: -2.401 local terms energy: -376.831228 where: bonds (distance) C4'-P energy: -55.122 bonds (distance) P-C4' energy: -71.882 flat angles C4'-P-C4' energy: -81.327 flat angles P-C4'-P energy: -56.418 tors. eta vs tors. theta energy: -112.082 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: 2, replica: 4 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -1379.698651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.698651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.898651 (E_RNA) where: Base-Base interactions energy: -841.560 where: short stacking energy: -348.407 Base-Backbone interact. energy: 1.255 local terms energy: -384.593784 where: bonds (distance) C4'-P energy: -65.315 bonds (distance) P-C4' energy: -77.980 flat angles C4'-P-C4' energy: -73.897 flat angles P-C4'-P energy: -57.244 tors. eta vs tors. theta energy: -110.159 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: 131 Temperature: 1.000000 Total energy: -1358.692849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.692849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.292849 (E_RNA) where: Base-Base interactions energy: -811.957 where: short stacking energy: -350.250 Base-Backbone interact. energy: -0.512 local terms energy: -387.823605 where: bonds (distance) C4'-P energy: -64.560 bonds (distance) P-C4' energy: -73.722 flat angles C4'-P-C4' energy: -77.611 flat angles P-C4'-P energy: -58.560 tors. eta vs tors. theta energy: -113.370 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: 10 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -1219.838272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.838272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.438272 (E_RNA) where: Base-Base interactions energy: -706.884 where: short stacking energy: -302.746 Base-Backbone interact. energy: -1.085 local terms energy: -353.469807 where: bonds (distance) C4'-P energy: -68.544 bonds (distance) P-C4' energy: -65.323 flat angles C4'-P-C4' energy: -72.817 flat angles P-C4'-P energy: -50.330 tors. eta vs tors. theta energy: -96.456 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: 131 Temperature: 1.100000 Total energy: -1179.655304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.655304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.255304 (E_RNA) where: Base-Base interactions energy: -698.344 where: short stacking energy: -306.740 Base-Backbone interact. energy: -1.327 local terms energy: -321.583720 where: bonds (distance) C4'-P energy: -51.614 bonds (distance) P-C4' energy: -64.135 flat angles C4'-P-C4' energy: -66.089 flat angles P-C4'-P energy: -49.006 tors. eta vs tors. theta energy: -90.740 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: 131 Temperature: 1.150000 Total energy: -1164.341115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.341115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.741115 (E_RNA) where: Base-Base interactions energy: -693.749 where: short stacking energy: -298.845 Base-Backbone interact. energy: -3.670 local terms energy: -310.322913 where: bonds (distance) C4'-P energy: -60.719 bonds (distance) P-C4' energy: -56.606 flat angles C4'-P-C4' energy: -76.793 flat angles P-C4'-P energy: -41.395 tors. eta vs tors. theta energy: -74.810 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: 9 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -971.024891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.024891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.624891 (E_RNA) where: Base-Base interactions energy: -553.848 where: short stacking energy: -259.746 Base-Backbone interact. energy: -0.067 local terms energy: -267.709507 where: bonds (distance) C4'-P energy: -56.278 bonds (distance) P-C4' energy: -60.337 flat angles C4'-P-C4' energy: -53.976 flat angles P-C4'-P energy: -31.582 tors. eta vs tors. theta energy: -65.536 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: 6 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -934.628785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.628785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.628785 (E_RNA) where: Base-Base interactions energy: -513.024 where: short stacking energy: -207.100 Base-Backbone interact. energy: -0.337 local terms energy: -268.267570 where: bonds (distance) C4'-P energy: -47.617 bonds (distance) P-C4' energy: -50.189 flat angles C4'-P-C4' energy: -63.443 flat angles P-C4'-P energy: -49.736 tors. eta vs tors. theta energy: -57.283 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: 1 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -947.398476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.398476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.998476 (E_RNA) where: Base-Base interactions energy: -538.318 where: short stacking energy: -227.178 Base-Backbone interact. energy: -0.754 local terms energy: -258.926858 where: bonds (distance) C4'-P energy: -54.489 bonds (distance) P-C4' energy: -54.977 flat angles C4'-P-C4' energy: -63.101 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -59.856 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: 8 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -887.187395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.187395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.187395 (E_RNA) where: Base-Base interactions energy: -500.856 where: short stacking energy: -207.429 Base-Backbone interact. energy: 1.126 local terms energy: -234.457459 where: bonds (distance) C4'-P energy: -61.500 bonds (distance) P-C4' energy: -55.998 flat angles C4'-P-C4' energy: -43.479 flat angles P-C4'-P energy: -29.724 tors. eta vs tors. theta energy: -43.756 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: 1, replica: 5 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1425.698577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.698577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.298577 (E_RNA) where: Base-Base interactions energy: -890.095 where: short stacking energy: -367.548 Base-Backbone interact. energy: -0.163 local terms energy: -377.041381 where: bonds (distance) C4'-P energy: -72.985 bonds (distance) P-C4' energy: -57.313 flat angles C4'-P-C4' energy: -79.617 flat angles P-C4'-P energy: -51.145 tors. eta vs tors. theta energy: -115.982 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: 2, replica: 4 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -1386.682079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.682079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.082079 (E_RNA) where: Base-Base interactions energy: -851.353 where: short stacking energy: -365.760 Base-Backbone interact. energy: -1.421 local terms energy: -377.308477 where: bonds (distance) C4'-P energy: -67.429 bonds (distance) P-C4' energy: -63.450 flat angles C4'-P-C4' energy: -83.903 flat angles P-C4'-P energy: -55.669 tors. eta vs tors. theta energy: -106.856 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: 132 Temperature: 1.000000 Total energy: -1324.552463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.552463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.552463 (E_RNA) where: Base-Base interactions energy: -794.064 where: short stacking energy: -358.992 Base-Backbone interact. energy: 0.008 local terms energy: -377.496814 where: bonds (distance) C4'-P energy: -69.508 bonds (distance) P-C4' energy: -68.075 flat angles C4'-P-C4' energy: -79.223 flat angles P-C4'-P energy: -50.850 tors. eta vs tors. theta energy: -109.841 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: 132 Temperature: 1.050000 Total energy: -1205.823269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.823269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.223269 (E_RNA) where: Base-Base interactions energy: -715.233 where: short stacking energy: -320.136 Base-Backbone interact. energy: -0.278 local terms energy: -333.711754 where: bonds (distance) C4'-P energy: -56.064 bonds (distance) P-C4' energy: -67.701 flat angles C4'-P-C4' energy: -65.492 flat angles P-C4'-P energy: -51.514 tors. eta vs tors. theta energy: -92.941 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: 132 Temperature: 1.100000 Total energy: -1216.897458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.897458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.497458 (E_RNA) where: Base-Base interactions energy: -746.187 where: short stacking energy: -309.472 Base-Backbone interact. energy: -2.169 local terms energy: -310.141051 where: bonds (distance) C4'-P energy: -51.382 bonds (distance) P-C4' energy: -60.764 flat angles C4'-P-C4' energy: -70.637 flat angles P-C4'-P energy: -37.106 tors. eta vs tors. theta energy: -90.251 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: 7 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -1142.517370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.517370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.717370 (E_RNA) where: Base-Base interactions energy: -687.062 where: short stacking energy: -285.852 Base-Backbone interact. energy: -0.880 local terms energy: -299.775431 where: bonds (distance) C4'-P energy: -57.215 bonds (distance) P-C4' energy: -58.447 flat angles C4'-P-C4' energy: -70.677 flat angles P-C4'-P energy: -41.980 tors. eta vs tors. theta energy: -71.456 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: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -994.748693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.748693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.348693 (E_RNA) where: Base-Base interactions energy: -559.380 where: short stacking energy: -250.704 Base-Backbone interact. energy: -0.414 local terms energy: -285.554713 where: bonds (distance) C4'-P energy: -56.374 bonds (distance) P-C4' energy: -62.876 flat angles C4'-P-C4' energy: -59.204 flat angles P-C4'-P energy: -41.581 tors. eta vs tors. theta energy: -65.519 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: 6 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -962.670547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.670547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.470547 (E_RNA) where: Base-Base interactions energy: -545.348 where: short stacking energy: -232.025 Base-Backbone interact. energy: -1.825 local terms energy: -264.297798 where: bonds (distance) C4'-P energy: -62.235 bonds (distance) P-C4' energy: -56.714 flat angles C4'-P-C4' energy: -61.354 flat angles P-C4'-P energy: -29.531 tors. eta vs tors. theta energy: -54.463 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: 1 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -952.878666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.878666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.278666 (E_RNA) where: Base-Base interactions energy: -539.106 where: short stacking energy: -236.715 Base-Backbone interact. energy: -0.752 local terms energy: -265.420264 where: bonds (distance) C4'-P energy: -46.376 bonds (distance) P-C4' energy: -66.130 flat angles C4'-P-C4' energy: -61.854 flat angles P-C4'-P energy: -40.311 tors. eta vs tors. theta energy: -50.749 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: 8 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -910.611619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.611619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.011619 (E_RNA) where: Base-Base interactions energy: -500.834 where: short stacking energy: -215.457 Base-Backbone interact. energy: 0.644 local terms energy: -262.821688 where: bonds (distance) C4'-P energy: -53.028 bonds (distance) P-C4' energy: -61.361 flat angles C4'-P-C4' energy: -64.602 flat angles P-C4'-P energy: -36.311 tors. eta vs tors. theta energy: -47.519 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: 1, replica: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -1425.793527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.793527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.993527 (E_RNA) where: Base-Base interactions energy: -891.381 where: short stacking energy: -367.197 Base-Backbone interact. energy: -0.715 local terms energy: -378.898022 where: bonds (distance) C4'-P energy: -67.569 bonds (distance) P-C4' energy: -65.255 flat angles C4'-P-C4' energy: -78.169 flat angles P-C4'-P energy: -51.177 tors. eta vs tors. theta energy: -116.728 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: 2, replica: 2 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -1334.413647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.413647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.613647 (E_RNA) where: Base-Base interactions energy: -817.340 where: short stacking energy: -363.912 Base-Backbone interact. energy: -0.856 local terms energy: -361.417155 where: bonds (distance) C4'-P energy: -54.008 bonds (distance) P-C4' energy: -68.952 flat angles C4'-P-C4' energy: -78.647 flat angles P-C4'-P energy: -51.716 tors. eta vs tors. theta energy: -108.095 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: 4 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -1366.107003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.107003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.707003 (E_RNA) where: Base-Base interactions energy: -839.468 where: short stacking energy: -366.968 Base-Backbone interact. energy: -1.315 local terms energy: -366.923643 where: bonds (distance) C4'-P energy: -60.918 bonds (distance) P-C4' energy: -73.023 flat angles C4'-P-C4' energy: -72.052 flat angles P-C4'-P energy: -53.081 tors. eta vs tors. theta energy: -107.850 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: 3 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -1271.006018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.006018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.206018 (E_RNA) where: Base-Base interactions energy: -770.217 where: short stacking energy: -338.278 Base-Backbone interact. energy: -0.077 local terms energy: -345.912227 where: bonds (distance) C4'-P energy: -57.744 bonds (distance) P-C4' energy: -64.699 flat angles C4'-P-C4' energy: -72.447 flat angles P-C4'-P energy: -42.900 tors. eta vs tors. theta energy: -108.123 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: 10 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -1164.499566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.499566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.899566 (E_RNA) where: Base-Base interactions energy: -685.200 where: short stacking energy: -295.462 Base-Backbone interact. energy: -0.278 local terms energy: -322.420936 where: bonds (distance) C4'-P energy: -64.916 bonds (distance) P-C4' energy: -57.905 flat angles C4'-P-C4' energy: -62.277 flat angles P-C4'-P energy: -53.196 tors. eta vs tors. theta energy: -84.127 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: 7 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -1153.178736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.178736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.778736 (E_RNA) where: Base-Base interactions energy: -671.789 where: short stacking energy: -298.461 Base-Backbone interact. energy: -0.925 local terms energy: -322.063951 where: bonds (distance) C4'-P energy: -57.535 bonds (distance) P-C4' energy: -61.332 flat angles C4'-P-C4' energy: -74.595 flat angles P-C4'-P energy: -43.018 tors. eta vs tors. theta energy: -85.583 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: 9 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -984.751654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.751654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.951654 (E_RNA) where: Base-Base interactions energy: -567.557 where: short stacking energy: -250.085 Base-Backbone interact. energy: -0.218 local terms energy: -262.176794 where: bonds (distance) C4'-P energy: -61.785 bonds (distance) P-C4' energy: -54.007 flat angles C4'-P-C4' energy: -47.590 flat angles P-C4'-P energy: -37.384 tors. eta vs tors. theta energy: -61.410 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: 1 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -956.517911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.517911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.117911 (E_RNA) where: Base-Base interactions energy: -519.403 where: short stacking energy: -217.855 Base-Backbone interact. energy: -3.645 local terms energy: -275.069931 where: bonds (distance) C4'-P energy: -55.697 bonds (distance) P-C4' energy: -65.331 flat angles C4'-P-C4' energy: -61.018 flat angles P-C4'-P energy: -37.795 tors. eta vs tors. theta energy: -55.228 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: 9, replica: 6 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -948.425604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.425604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.825604 (E_RNA) where: Base-Base interactions energy: -527.027 where: short stacking energy: -225.789 Base-Backbone interact. energy: -1.190 local terms energy: -263.608319 where: bonds (distance) C4'-P energy: -58.721 bonds (distance) P-C4' energy: -46.088 flat angles C4'-P-C4' energy: -67.353 flat angles P-C4'-P energy: -38.608 tors. eta vs tors. theta energy: -52.838 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: 8 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -905.474484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.474484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.874484 (E_RNA) where: Base-Base interactions energy: -505.779 where: short stacking energy: -211.052 Base-Backbone interact. energy: -2.173 local terms energy: -240.922421 where: bonds (distance) C4'-P energy: -67.176 bonds (distance) P-C4' energy: -39.802 flat angles C4'-P-C4' energy: -47.835 flat angles P-C4'-P energy: -38.325 tors. eta vs tors. theta energy: -47.785 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: 5 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -1434.378698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.378698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.778698 (E_RNA) where: Base-Base interactions energy: -891.588 where: short stacking energy: -376.856 Base-Backbone interact. energy: -1.397 local terms energy: -384.793934 where: bonds (distance) C4'-P energy: -69.447 bonds (distance) P-C4' energy: -67.177 flat angles C4'-P-C4' energy: -78.844 flat angles P-C4'-P energy: -54.732 tors. eta vs tors. theta energy: -114.593 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: 2, replica: 2 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -1349.676528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.676528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.276528 (E_RNA) where: Base-Base interactions energy: -813.596 where: short stacking energy: -350.782 Base-Backbone interact. energy: -0.940 local terms energy: -376.740681 where: bonds (distance) C4'-P energy: -62.622 bonds (distance) P-C4' energy: -62.375 flat angles C4'-P-C4' energy: -81.280 flat angles P-C4'-P energy: -60.860 tors. eta vs tors. theta energy: -109.604 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: 3, replica: 4 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -1353.762263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.762263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.162263 (E_RNA) where: Base-Base interactions energy: -846.888 where: short stacking energy: -347.926 Base-Backbone interact. energy: -0.752 local terms energy: -349.522735 where: bonds (distance) C4'-P energy: -64.027 bonds (distance) P-C4' energy: -49.653 flat angles C4'-P-C4' energy: -77.455 flat angles P-C4'-P energy: -50.113 tors. eta vs tors. theta energy: -108.275 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: 3 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -1267.243020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.243020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.643020 (E_RNA) where: Base-Base interactions energy: -747.845 where: short stacking energy: -323.238 Base-Backbone interact. energy: -1.575 local terms energy: -361.223915 where: bonds (distance) C4'-P energy: -72.972 bonds (distance) P-C4' energy: -62.409 flat angles C4'-P-C4' energy: -70.022 flat angles P-C4'-P energy: -51.329 tors. eta vs tors. theta energy: -104.491 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: 7 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -1139.199593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.199593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.599593 (E_RNA) where: Base-Base interactions energy: -696.167 where: short stacking energy: -296.686 Base-Backbone interact. energy: -1.646 local terms energy: -284.786538 where: bonds (distance) C4'-P energy: -55.837 bonds (distance) P-C4' energy: -50.876 flat angles C4'-P-C4' energy: -61.282 flat angles P-C4'-P energy: -41.525 tors. eta vs tors. theta energy: -75.267 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: 134 Temperature: 1.150000 Total energy: -1142.610274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.610274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.210274 (E_RNA) where: Base-Base interactions energy: -676.723 where: short stacking energy: -284.413 Base-Backbone interact. energy: 0.084 local terms energy: -307.571425 where: bonds (distance) C4'-P energy: -60.319 bonds (distance) P-C4' energy: -55.666 flat angles C4'-P-C4' energy: -69.560 flat angles P-C4'-P energy: -40.654 tors. eta vs tors. theta energy: -81.371 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: 9 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -1018.615394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.615394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.615394 (E_RNA) where: Base-Base interactions energy: -567.372 where: short stacking energy: -253.041 Base-Backbone interact. energy: 5.507 local terms energy: -303.750075 where: bonds (distance) C4'-P energy: -62.660 bonds (distance) P-C4' energy: -67.946 flat angles C4'-P-C4' energy: -67.936 flat angles P-C4'-P energy: -40.695 tors. eta vs tors. theta energy: -64.512 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: 1 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -1049.382294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.382294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.382294 (E_RNA) where: Base-Base interactions energy: -599.109 where: short stacking energy: -254.022 Base-Backbone interact. energy: -0.750 local terms energy: -296.523237 where: bonds (distance) C4'-P energy: -58.496 bonds (distance) P-C4' energy: -61.519 flat angles C4'-P-C4' energy: -62.150 flat angles P-C4'-P energy: -45.159 tors. eta vs tors. theta energy: -69.199 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: 6 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -953.151463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.151463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.151463 (E_RNA) where: Base-Base interactions energy: -523.722 where: short stacking energy: -221.740 Base-Backbone interact. energy: -0.682 local terms energy: -275.747715 where: bonds (distance) C4'-P energy: -44.002 bonds (distance) P-C4' energy: -67.938 flat angles C4'-P-C4' energy: -66.173 flat angles P-C4'-P energy: -42.221 tors. eta vs tors. theta energy: -55.413 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: 8 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -916.187390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.187390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.587390 (E_RNA) where: Base-Base interactions energy: -520.093 where: short stacking energy: -225.044 Base-Backbone interact. energy: -0.113 local terms energy: -239.380827 where: bonds (distance) C4'-P energy: -42.912 bonds (distance) P-C4' energy: -46.083 flat angles C4'-P-C4' energy: -58.365 flat angles P-C4'-P energy: -33.185 tors. eta vs tors. theta energy: -58.837 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: 5 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1429.721639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.721639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.121639 (E_RNA) where: Base-Base interactions energy: -888.605 where: short stacking energy: -351.961 Base-Backbone interact. energy: -3.590 local terms energy: -380.926457 where: bonds (distance) C4'-P energy: -69.049 bonds (distance) P-C4' energy: -67.219 flat angles C4'-P-C4' energy: -78.356 flat angles P-C4'-P energy: -55.851 tors. eta vs tors. theta energy: -110.450 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: 2, replica: 4 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -1384.158630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.158630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.558630 (E_RNA) where: Base-Base interactions energy: -856.745 where: short stacking energy: -339.571 Base-Backbone interact. energy: -1.519 local terms energy: -369.294160 where: bonds (distance) C4'-P energy: -63.258 bonds (distance) P-C4' energy: -74.346 flat angles C4'-P-C4' energy: -77.018 flat angles P-C4'-P energy: -49.855 tors. eta vs tors. theta energy: -104.817 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: 135 Temperature: 1.000000 Total energy: -1322.783555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.783555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.983555 (E_RNA) where: Base-Base interactions energy: -817.160 where: short stacking energy: -351.962 Base-Backbone interact. energy: 0.182 local terms energy: -351.006082 where: bonds (distance) C4'-P energy: -62.358 bonds (distance) P-C4' energy: -54.646 flat angles C4'-P-C4' energy: -73.145 flat angles P-C4'-P energy: -53.694 tors. eta vs tors. theta energy: -107.163 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: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -1254.894783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.894783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.294783 (E_RNA) where: Base-Base interactions energy: -769.462 where: short stacking energy: -308.185 Base-Backbone interact. energy: -1.157 local terms energy: -327.675311 where: bonds (distance) C4'-P energy: -62.454 bonds (distance) P-C4' energy: -56.843 flat angles C4'-P-C4' energy: -74.745 flat angles P-C4'-P energy: -43.254 tors. eta vs tors. theta energy: -90.379 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: 7 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -1178.419910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.419910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.019910 (E_RNA) where: Base-Base interactions energy: -708.363 where: short stacking energy: -301.951 Base-Backbone interact. energy: 0.350 local terms energy: -312.005975 where: bonds (distance) C4'-P energy: -59.712 bonds (distance) P-C4' energy: -57.091 flat angles C4'-P-C4' energy: -65.970 flat angles P-C4'-P energy: -40.307 tors. eta vs tors. theta energy: -88.926 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: 135 Temperature: 1.150000 Total energy: -1171.409331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.409331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.409331 (E_RNA) where: Base-Base interactions energy: -711.428 where: short stacking energy: -294.564 Base-Backbone interact. energy: -1.342 local terms energy: -305.639541 where: bonds (distance) C4'-P energy: -56.864 bonds (distance) P-C4' energy: -60.290 flat angles C4'-P-C4' energy: -66.423 flat angles P-C4'-P energy: -41.810 tors. eta vs tors. theta energy: -80.253 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: 9 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -1003.618517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.618517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.018517 (E_RNA) where: Base-Base interactions energy: -555.633 where: short stacking energy: -241.685 Base-Backbone interact. energy: -2.743 local terms energy: -288.642238 where: bonds (distance) C4'-P energy: -61.617 bonds (distance) P-C4' energy: -64.062 flat angles C4'-P-C4' energy: -61.994 flat angles P-C4'-P energy: -43.672 tors. eta vs tors. theta energy: -57.297 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: 1 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -1068.264225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.264225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.864225 (E_RNA) where: Base-Base interactions energy: -608.405 where: short stacking energy: -259.278 Base-Backbone interact. energy: -1.388 local terms energy: -300.071411 where: bonds (distance) C4'-P energy: -62.576 bonds (distance) P-C4' energy: -60.321 flat angles C4'-P-C4' energy: -59.244 flat angles P-C4'-P energy: -41.948 tors. eta vs tors. theta energy: -75.982 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: 9, replica: 6 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -966.008562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.008562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.408562 (E_RNA) where: Base-Base interactions energy: -532.170 where: short stacking energy: -246.356 Base-Backbone interact. energy: -0.740 local terms energy: -285.497750 where: bonds (distance) C4'-P energy: -54.637 bonds (distance) P-C4' energy: -65.812 flat angles C4'-P-C4' energy: -63.340 flat angles P-C4'-P energy: -38.945 tors. eta vs tors. theta energy: -62.762 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: 8 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -914.065625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.065625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.465625 (E_RNA) where: Base-Base interactions energy: -484.971 where: short stacking energy: -195.812 Base-Backbone interact. energy: 2.006 local terms energy: -274.500716 where: bonds (distance) C4'-P energy: -69.991 bonds (distance) P-C4' energy: -71.224 flat angles C4'-P-C4' energy: -54.631 flat angles P-C4'-P energy: -29.813 tors. eta vs tors. theta energy: -48.842 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: 1, replica: 5 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1440.539380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.539380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.139380 (E_RNA) where: Base-Base interactions energy: -896.752 where: short stacking energy: -364.655 Base-Backbone interact. energy: -2.227 local terms energy: -383.160688 where: bonds (distance) C4'-P energy: -69.745 bonds (distance) P-C4' energy: -72.937 flat angles C4'-P-C4' energy: -77.201 flat angles P-C4'-P energy: -47.826 tors. eta vs tors. theta energy: -115.453 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: 2, replica: 4 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -1374.755290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.755290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.155290 (E_RNA) where: Base-Base interactions energy: -864.195 where: short stacking energy: -349.684 Base-Backbone interact. energy: 0.694 local terms energy: -354.653618 where: bonds (distance) C4'-P energy: -59.775 bonds (distance) P-C4' energy: -58.630 flat angles C4'-P-C4' energy: -78.644 flat angles P-C4'-P energy: -54.461 tors. eta vs tors. theta energy: -103.143 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: 136 Temperature: 1.000000 Total energy: -1316.808960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.808960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.208960 (E_RNA) where: Base-Base interactions energy: -793.187 where: short stacking energy: -319.719 Base-Backbone interact. energy: -0.836 local terms energy: -366.185778 where: bonds (distance) C4'-P energy: -58.259 bonds (distance) P-C4' energy: -68.244 flat angles C4'-P-C4' energy: -79.831 flat angles P-C4'-P energy: -51.107 tors. eta vs tors. theta energy: -108.745 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: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -1255.972686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.972686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.972686 (E_RNA) where: Base-Base interactions energy: -768.473 where: short stacking energy: -322.933 Base-Backbone interact. energy: -1.240 local terms energy: -333.259077 where: bonds (distance) C4'-P energy: -55.287 bonds (distance) P-C4' energy: -58.217 flat angles C4'-P-C4' energy: -77.131 flat angles P-C4'-P energy: -47.094 tors. eta vs tors. theta energy: -95.530 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: 136 Temperature: 1.100000 Total energy: -1196.178705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.178705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.778705 (E_RNA) where: Base-Base interactions energy: -718.561 where: short stacking energy: -296.111 Base-Backbone interact. energy: 2.336 local terms energy: -321.553125 where: bonds (distance) C4'-P energy: -54.165 bonds (distance) P-C4' energy: -62.613 flat angles C4'-P-C4' energy: -71.516 flat angles P-C4'-P energy: -47.357 tors. eta vs tors. theta energy: -85.902 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: 136 Temperature: 1.150000 Total energy: -1159.372008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.372008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.972008 (E_RNA) where: Base-Base interactions energy: -667.513 where: short stacking energy: -282.712 Base-Backbone interact. energy: -0.582 local terms energy: -332.876197 where: bonds (distance) C4'-P energy: -67.869 bonds (distance) P-C4' energy: -58.080 flat angles C4'-P-C4' energy: -72.471 flat angles P-C4'-P energy: -53.836 tors. eta vs tors. theta energy: -80.620 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: 1 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -1046.161264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.161264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.561264 (E_RNA) where: Base-Base interactions energy: -603.603 where: short stacking energy: -254.344 Base-Backbone interact. energy: 0.259 local terms energy: -286.217459 where: bonds (distance) C4'-P energy: -59.231 bonds (distance) P-C4' energy: -55.724 flat angles C4'-P-C4' energy: -56.962 flat angles P-C4'-P energy: -45.041 tors. eta vs tors. theta energy: -69.259 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: 136 Temperature: 1.250000 Total energy: -979.028678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.028678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.428678 (E_RNA) where: Base-Base interactions energy: -534.306 where: short stacking energy: -230.371 Base-Backbone interact. energy: -0.190 local terms energy: -287.932119 where: bonds (distance) C4'-P energy: -61.488 bonds (distance) P-C4' energy: -57.222 flat angles C4'-P-C4' energy: -61.914 flat angles P-C4'-P energy: -37.587 tors. eta vs tors. theta energy: -69.721 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: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -948.413570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.413570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.413570 (E_RNA) where: Base-Base interactions energy: -555.912 where: short stacking energy: -235.333 Base-Backbone interact. energy: -0.205 local terms energy: -239.295991 where: bonds (distance) C4'-P energy: -33.769 bonds (distance) P-C4' energy: -55.032 flat angles C4'-P-C4' energy: -64.505 flat angles P-C4'-P energy: -30.676 tors. eta vs tors. theta energy: -55.314 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: 6 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -917.467769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.467769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.067769 (E_RNA) where: Base-Base interactions energy: -518.051 where: short stacking energy: -218.260 Base-Backbone interact. energy: -1.833 local terms energy: -239.184037 where: bonds (distance) C4'-P energy: -30.753 bonds (distance) P-C4' energy: -43.223 flat angles C4'-P-C4' energy: -58.937 flat angles P-C4'-P energy: -45.230 tors. eta vs tors. theta energy: -61.041 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: 5 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1429.951525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.951525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.551525 (E_RNA) where: Base-Base interactions energy: -899.286 where: short stacking energy: -354.518 Base-Backbone interact. energy: -0.171 local terms energy: -372.094689 where: bonds (distance) C4'-P energy: -69.723 bonds (distance) P-C4' energy: -57.376 flat angles C4'-P-C4' energy: -82.249 flat angles P-C4'-P energy: -56.556 tors. eta vs tors. theta energy: -106.191 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: 2, replica: 4 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -1372.579095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.579095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.179095 (E_RNA) where: Base-Base interactions energy: -847.043 where: short stacking energy: -349.924 Base-Backbone interact. energy: -1.329 local terms energy: -365.807005 where: bonds (distance) C4'-P energy: -64.275 bonds (distance) P-C4' energy: -67.825 flat angles C4'-P-C4' energy: -75.757 flat angles P-C4'-P energy: -53.000 tors. eta vs tors. theta energy: -104.951 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: 3, replica: 2 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -1327.958645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.958645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.558645 (E_RNA) where: Base-Base interactions energy: -807.194 where: short stacking energy: -361.224 Base-Backbone interact. energy: -1.384 local terms energy: -360.980571 where: bonds (distance) C4'-P energy: -61.514 bonds (distance) P-C4' energy: -63.993 flat angles C4'-P-C4' energy: -77.054 flat angles P-C4'-P energy: -48.941 tors. eta vs tors. theta energy: -109.478 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: 3 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -1259.902264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.902264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.102264 (E_RNA) where: Base-Base interactions energy: -753.261 where: short stacking energy: -331.530 Base-Backbone interact. energy: -0.463 local terms energy: -351.377971 where: bonds (distance) C4'-P energy: -61.237 bonds (distance) P-C4' energy: -72.904 flat angles C4'-P-C4' energy: -79.095 flat angles P-C4'-P energy: -44.319 tors. eta vs tors. theta energy: -93.824 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: 137 Temperature: 1.100000 Total energy: -1216.673825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.673825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.273825 (E_RNA) where: Base-Base interactions energy: -724.672 where: short stacking energy: -311.464 Base-Backbone interact. energy: -0.493 local terms energy: -333.108239 where: bonds (distance) C4'-P energy: -64.509 bonds (distance) P-C4' energy: -68.308 flat angles C4'-P-C4' energy: -68.191 flat angles P-C4'-P energy: -37.593 tors. eta vs tors. theta energy: -94.508 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: 137 Temperature: 1.150000 Total energy: -1158.698893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.698893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.698893 (E_RNA) where: Base-Base interactions energy: -688.693 where: short stacking energy: -297.177 Base-Backbone interact. energy: -1.362 local terms energy: -315.643588 where: bonds (distance) C4'-P energy: -55.646 bonds (distance) P-C4' energy: -53.487 flat angles C4'-P-C4' energy: -77.694 flat angles P-C4'-P energy: -50.630 tors. eta vs tors. theta energy: -78.187 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: 1 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -1050.403568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.403568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.803568 (E_RNA) where: Base-Base interactions energy: -620.760 where: short stacking energy: -255.712 Base-Backbone interact. energy: -1.140 local terms energy: -271.903603 where: bonds (distance) C4'-P energy: -51.952 bonds (distance) P-C4' energy: -58.033 flat angles C4'-P-C4' energy: -61.593 flat angles P-C4'-P energy: -48.213 tors. eta vs tors. theta energy: -52.112 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: 8 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -955.942479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.942479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.342479 (E_RNA) where: Base-Base interactions energy: -530.746 where: short stacking energy: -248.678 Base-Backbone interact. energy: 2.626 local terms energy: -271.222771 where: bonds (distance) C4'-P energy: -55.607 bonds (distance) P-C4' energy: -72.387 flat angles C4'-P-C4' energy: -50.209 flat angles P-C4'-P energy: -39.259 tors. eta vs tors. theta energy: -53.761 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: 137 Temperature: 1.300000 Total energy: -930.950667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.950667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.150667 (E_RNA) where: Base-Base interactions energy: -508.005 where: short stacking energy: -219.317 Base-Backbone interact. energy: 2.293 local terms energy: -270.438929 where: bonds (distance) C4'-P energy: -57.567 bonds (distance) P-C4' energy: -63.202 flat angles C4'-P-C4' energy: -59.295 flat angles P-C4'-P energy: -36.862 tors. eta vs tors. theta energy: -53.513 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: 6 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -907.005724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.005724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.405724 (E_RNA) where: Base-Base interactions energy: -506.920 where: short stacking energy: -204.033 Base-Backbone interact. energy: -0.860 local terms energy: -242.625521 where: bonds (distance) C4'-P energy: -62.633 bonds (distance) P-C4' energy: -55.841 flat angles C4'-P-C4' energy: -52.427 flat angles P-C4'-P energy: -27.657 tors. eta vs tors. theta energy: -44.067 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: 5 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1425.487058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.487058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.087058 (E_RNA) where: Base-Base interactions energy: -893.669 where: short stacking energy: -352.548 Base-Backbone interact. energy: -0.054 local terms energy: -373.364968 where: bonds (distance) C4'-P energy: -73.065 bonds (distance) P-C4' energy: -61.528 flat angles C4'-P-C4' energy: -75.576 flat angles P-C4'-P energy: -57.541 tors. eta vs tors. theta energy: -105.655 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: 2, replica: 4 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -1364.813687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.813687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.413687 (E_RNA) where: Base-Base interactions energy: -838.431 where: short stacking energy: -345.927 Base-Backbone interact. energy: -0.301 local terms energy: -367.682016 where: bonds (distance) C4'-P energy: -65.627 bonds (distance) P-C4' energy: -58.091 flat angles C4'-P-C4' energy: -81.697 flat angles P-C4'-P energy: -56.071 tors. eta vs tors. theta energy: -106.197 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: 3, replica: 2 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -1324.643231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.643231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.043231 (E_RNA) where: Base-Base interactions energy: -813.449 where: short stacking energy: -367.127 Base-Backbone interact. energy: 3.455 local terms energy: -358.049655 where: bonds (distance) C4'-P energy: -67.180 bonds (distance) P-C4' energy: -64.551 flat angles C4'-P-C4' energy: -71.202 flat angles P-C4'-P energy: -48.142 tors. eta vs tors. theta energy: -106.975 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: 3 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -1272.657760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.657760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.857760 (E_RNA) where: Base-Base interactions energy: -782.235 where: short stacking energy: -323.018 Base-Backbone interact. energy: -2.071 local terms energy: -333.552565 where: bonds (distance) C4'-P energy: -59.223 bonds (distance) P-C4' energy: -61.396 flat angles C4'-P-C4' energy: -73.275 flat angles P-C4'-P energy: -48.808 tors. eta vs tors. theta energy: -90.851 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: 138 Temperature: 1.100000 Total energy: -1183.456502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.456502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.656502 (E_RNA) where: Base-Base interactions energy: -702.959 where: short stacking energy: -286.861 Base-Backbone interact. energy: -0.710 local terms energy: -324.986839 where: bonds (distance) C4'-P energy: -52.126 bonds (distance) P-C4' energy: -61.551 flat angles C4'-P-C4' energy: -74.656 flat angles P-C4'-P energy: -55.954 tors. eta vs tors. theta energy: -80.700 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: 138 Temperature: 1.150000 Total energy: -1166.693965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.693965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.493965 (E_RNA) where: Base-Base interactions energy: -700.771 where: short stacking energy: -295.697 Base-Backbone interact. energy: 1.518 local terms energy: -316.240552 where: bonds (distance) C4'-P energy: -61.462 bonds (distance) P-C4' energy: -68.563 flat angles C4'-P-C4' energy: -70.647 flat angles P-C4'-P energy: -35.083 tors. eta vs tors. theta energy: -80.485 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: 7, replica: 1 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -1082.027421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.027421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.627421 (E_RNA) where: Base-Base interactions energy: -646.755 where: short stacking energy: -282.064 Base-Backbone interact. energy: -0.287 local terms energy: -285.585742 where: bonds (distance) C4'-P energy: -46.404 bonds (distance) P-C4' energy: -54.794 flat angles C4'-P-C4' energy: -59.706 flat angles P-C4'-P energy: -47.712 tors. eta vs tors. theta energy: -76.969 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: 8 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -960.401224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.401224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.201224 (E_RNA) where: Base-Base interactions energy: -547.614 where: short stacking energy: -238.364 Base-Backbone interact. energy: -1.390 local terms energy: -260.197357 where: bonds (distance) C4'-P energy: -53.673 bonds (distance) P-C4' energy: -64.061 flat angles C4'-P-C4' energy: -55.555 flat angles P-C4'-P energy: -38.897 tors. eta vs tors. theta energy: -48.011 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: 9 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -952.036111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.036111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.236111 (E_RNA) where: Base-Base interactions energy: -533.571 where: short stacking energy: -241.897 Base-Backbone interact. energy: 1.509 local terms energy: -274.173666 where: bonds (distance) C4'-P energy: -57.564 bonds (distance) P-C4' energy: -62.892 flat angles C4'-P-C4' energy: -55.708 flat angles P-C4'-P energy: -38.843 tors. eta vs tors. theta energy: -59.166 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: 6 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -920.216527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.216527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.416527 (E_RNA) where: Base-Base interactions energy: -511.615 where: short stacking energy: -218.649 Base-Backbone interact. energy: 2.012 local terms energy: -255.813618 where: bonds (distance) C4'-P energy: -62.672 bonds (distance) P-C4' energy: -62.451 flat angles C4'-P-C4' energy: -56.348 flat angles P-C4'-P energy: -29.690 tors. eta vs tors. theta energy: -44.653 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: 139 Temperature: 0.900000 Total energy: -1435.311409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.311409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.711409 (E_RNA) where: Base-Base interactions energy: -895.713 where: short stacking energy: -370.855 Base-Backbone interact. energy: -2.352 local terms energy: -380.646327 where: bonds (distance) C4'-P energy: -75.095 bonds (distance) P-C4' energy: -67.772 flat angles C4'-P-C4' energy: -71.252 flat angles P-C4'-P energy: -52.419 tors. eta vs tors. theta energy: -114.108 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: 2, replica: 2 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -1360.106872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.106872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.506872 (E_RNA) where: Base-Base interactions energy: -818.411 where: short stacking energy: -343.378 Base-Backbone interact. energy: -0.782 local terms energy: -384.314206 where: bonds (distance) C4'-P energy: -78.157 bonds (distance) P-C4' energy: -74.815 flat angles C4'-P-C4' energy: -71.541 flat angles P-C4'-P energy: -54.044 tors. eta vs tors. theta energy: -105.758 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: 4 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -1357.241988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.241988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.641988 (E_RNA) where: Base-Base interactions energy: -828.786 where: short stacking energy: -336.786 Base-Backbone interact. energy: 0.135 local terms energy: -371.990675 where: bonds (distance) C4'-P energy: -69.372 bonds (distance) P-C4' energy: -66.393 flat angles C4'-P-C4' energy: -70.206 flat angles P-C4'-P energy: -58.619 tors. eta vs tors. theta energy: -107.402 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -1274.419888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.419888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.019888 (E_RNA) where: Base-Base interactions energy: -776.496 where: short stacking energy: -326.602 Base-Backbone interact. energy: -2.404 local terms energy: -337.119934 where: bonds (distance) C4'-P energy: -53.429 bonds (distance) P-C4' energy: -66.873 flat angles C4'-P-C4' energy: -77.557 flat angles P-C4'-P energy: -48.886 tors. eta vs tors. theta energy: -90.375 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: 139 Temperature: 1.100000 Total energy: -1173.804008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.804008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.004008 (E_RNA) where: Base-Base interactions energy: -697.349 where: short stacking energy: -294.644 Base-Backbone interact. energy: -3.192 local terms energy: -318.463488 where: bonds (distance) C4'-P energy: -42.894 bonds (distance) P-C4' energy: -66.913 flat angles C4'-P-C4' energy: -75.031 flat angles P-C4'-P energy: -53.749 tors. eta vs tors. theta energy: -79.877 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: 139 Temperature: 1.150000 Total energy: -1158.871246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.871246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.871246 (E_RNA) where: Base-Base interactions energy: -694.091 where: short stacking energy: -281.332 Base-Backbone interact. energy: -1.711 local terms energy: -310.069377 where: bonds (distance) C4'-P energy: -66.657 bonds (distance) P-C4' energy: -46.031 flat angles C4'-P-C4' energy: -74.682 flat angles P-C4'-P energy: -43.703 tors. eta vs tors. theta energy: -78.996 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: 1 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -1064.509407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.509407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.909407 (E_RNA) where: Base-Base interactions energy: -637.663 where: short stacking energy: -264.858 Base-Backbone interact. energy: -0.604 local terms energy: -269.642912 where: bonds (distance) C4'-P energy: -59.578 bonds (distance) P-C4' energy: -50.848 flat angles C4'-P-C4' energy: -58.406 flat angles P-C4'-P energy: -31.919 tors. eta vs tors. theta energy: -68.892 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: 139 Temperature: 1.250000 Total energy: -976.149986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.149986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.349986 (E_RNA) where: Base-Base interactions energy: -542.730 where: short stacking energy: -253.964 Base-Backbone interact. energy: -1.091 local terms energy: -277.528889 where: bonds (distance) C4'-P energy: -59.787 bonds (distance) P-C4' energy: -56.212 flat angles C4'-P-C4' energy: -54.920 flat angles P-C4'-P energy: -40.215 tors. eta vs tors. theta energy: -66.395 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: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -949.681269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.681269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.081269 (E_RNA) where: Base-Base interactions energy: -518.179 where: short stacking energy: -208.840 Base-Backbone interact. energy: -1.182 local terms energy: -273.719448 where: bonds (distance) C4'-P energy: -52.944 bonds (distance) P-C4' energy: -58.162 flat angles C4'-P-C4' energy: -68.460 flat angles P-C4'-P energy: -41.473 tors. eta vs tors. theta energy: -52.680 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: 6 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -928.329036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.329036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.329036 (E_RNA) where: Base-Base interactions energy: -520.582 where: short stacking energy: -220.851 Base-Backbone interact. energy: 0.156 local terms energy: -254.903280 where: bonds (distance) C4'-P energy: -56.143 bonds (distance) P-C4' energy: -50.385 flat angles C4'-P-C4' energy: -62.574 flat angles P-C4'-P energy: -39.587 tors. eta vs tors. theta energy: -46.214 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: 1, replica: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1428.048341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.048341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.648341 (E_RNA) where: Base-Base interactions energy: -899.005 where: short stacking energy: -363.991 Base-Backbone interact. energy: -1.672 local terms energy: -368.970974 where: bonds (distance) C4'-P energy: -62.152 bonds (distance) P-C4' energy: -66.359 flat angles C4'-P-C4' energy: -71.178 flat angles P-C4'-P energy: -54.219 tors. eta vs tors. theta energy: -115.063 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: 2, replica: 2 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -1363.958140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.958140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.358140 (E_RNA) where: Base-Base interactions energy: -823.392 where: short stacking energy: -364.296 Base-Backbone interact. energy: -2.272 local terms energy: -381.694735 where: bonds (distance) C4'-P energy: -70.115 bonds (distance) P-C4' energy: -75.460 flat angles C4'-P-C4' energy: -78.178 flat angles P-C4'-P energy: -46.584 tors. eta vs tors. theta energy: -111.356 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: 4 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -1378.326822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.326822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.726822 (E_RNA) where: Base-Base interactions energy: -862.059 where: short stacking energy: -350.296 Base-Backbone interact. energy: -0.268 local terms energy: -359.399202 where: bonds (distance) C4'-P energy: -67.070 bonds (distance) P-C4' energy: -59.772 flat angles C4'-P-C4' energy: -72.507 flat angles P-C4'-P energy: -53.041 tors. eta vs tors. theta energy: -107.010 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: 3 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -1272.921710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.921710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.521710 (E_RNA) where: Base-Base interactions energy: -778.477 where: short stacking energy: -315.439 Base-Backbone interact. energy: -2.805 local terms energy: -333.239577 where: bonds (distance) C4'-P energy: -64.722 bonds (distance) P-C4' energy: -52.329 flat angles C4'-P-C4' energy: -65.086 flat angles P-C4'-P energy: -58.097 tors. eta vs tors. theta energy: -93.005 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: 140 Temperature: 1.100000 Total energy: -1175.291362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.291362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.691362 (E_RNA) where: Base-Base interactions energy: -721.169 where: short stacking energy: -285.718 Base-Backbone interact. energy: -1.568 local terms energy: -295.954458 where: bonds (distance) C4'-P energy: -59.104 bonds (distance) P-C4' energy: -59.073 flat angles C4'-P-C4' energy: -66.458 flat angles P-C4'-P energy: -40.873 tors. eta vs tors. theta energy: -70.445 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: 10 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -1146.491655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.491655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.091655 (E_RNA) where: Base-Base interactions energy: -665.643 where: short stacking energy: -269.552 Base-Backbone interact. energy: -0.696 local terms energy: -321.752844 where: bonds (distance) C4'-P energy: -56.131 bonds (distance) P-C4' energy: -69.796 flat angles C4'-P-C4' energy: -72.553 flat angles P-C4'-P energy: -46.611 tors. eta vs tors. theta energy: -76.661 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: 1 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -1070.114295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.114295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.514295 (E_RNA) where: Base-Base interactions energy: -632.148 where: short stacking energy: -277.019 Base-Backbone interact. energy: -1.389 local terms energy: -279.977276 where: bonds (distance) C4'-P energy: -56.475 bonds (distance) P-C4' energy: -46.605 flat angles C4'-P-C4' energy: -71.691 flat angles P-C4'-P energy: -40.162 tors. eta vs tors. theta energy: -65.044 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: 140 Temperature: 1.250000 Total energy: -942.285206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.285206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.685206 (E_RNA) where: Base-Base interactions energy: -523.881 where: short stacking energy: -224.093 Base-Backbone interact. energy: 2.346 local terms energy: -264.150230 where: bonds (distance) C4'-P energy: -49.619 bonds (distance) P-C4' energy: -62.779 flat angles C4'-P-C4' energy: -62.902 flat angles P-C4'-P energy: -37.903 tors. eta vs tors. theta energy: -50.946 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: 6 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -928.186104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.186104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.386104 (E_RNA) where: Base-Base interactions energy: -522.629 where: short stacking energy: -217.767 Base-Backbone interact. energy: 0.892 local terms energy: -251.649521 where: bonds (distance) C4'-P energy: -47.590 bonds (distance) P-C4' energy: -52.765 flat angles C4'-P-C4' energy: -62.401 flat angles P-C4'-P energy: -34.777 tors. eta vs tors. theta energy: -54.117 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: 8 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -908.531335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.531335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.131335 (E_RNA) where: Base-Base interactions energy: -506.351 where: short stacking energy: -231.592 Base-Backbone interact. energy: 3.089 local terms energy: -246.869154 where: bonds (distance) C4'-P energy: -48.905 bonds (distance) P-C4' energy: -57.343 flat angles C4'-P-C4' energy: -44.231 flat angles P-C4'-P energy: -41.787 tors. eta vs tors. theta energy: -54.603 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: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1411.143192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.143192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.743192 (E_RNA) where: Base-Base interactions energy: -877.462 where: short stacking energy: -351.980 Base-Backbone interact. energy: 0.002 local terms energy: -375.282577 where: bonds (distance) C4'-P energy: -63.240 bonds (distance) P-C4' energy: -63.527 flat angles C4'-P-C4' energy: -84.315 flat angles P-C4'-P energy: -56.773 tors. eta vs tors. theta energy: -107.428 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: 2, replica: 4 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -1388.790009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.790009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.390009 (E_RNA) where: Base-Base interactions energy: -874.183 where: short stacking energy: -371.937 Base-Backbone interact. energy: -1.079 local terms energy: -355.128388 where: bonds (distance) C4'-P energy: -55.461 bonds (distance) P-C4' energy: -64.539 flat angles C4'-P-C4' energy: -75.809 flat angles P-C4'-P energy: -49.042 tors. eta vs tors. theta energy: -110.278 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: 3, replica: 2 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -1350.147487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.147487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.347487 (E_RNA) where: Base-Base interactions energy: -824.919 where: short stacking energy: -358.923 Base-Backbone interact. energy: -1.739 local terms energy: -368.689619 where: bonds (distance) C4'-P energy: -67.360 bonds (distance) P-C4' energy: -69.765 flat angles C4'-P-C4' energy: -74.999 flat angles P-C4'-P energy: -44.648 tors. eta vs tors. theta energy: -111.917 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: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -1273.680024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.680024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.080024 (E_RNA) where: Base-Base interactions energy: -764.574 where: short stacking energy: -328.439 Base-Backbone interact. energy: -2.716 local terms energy: -349.790121 where: bonds (distance) C4'-P energy: -65.464 bonds (distance) P-C4' energy: -56.964 flat angles C4'-P-C4' energy: -72.400 flat angles P-C4'-P energy: -55.301 tors. eta vs tors. theta energy: -99.661 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: 7 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -1178.822019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.822019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.222019 (E_RNA) where: Base-Base interactions energy: -702.768 where: short stacking energy: -310.088 Base-Backbone interact. energy: -1.035 local terms energy: -318.419169 where: bonds (distance) C4'-P energy: -56.183 bonds (distance) P-C4' energy: -53.119 flat angles C4'-P-C4' energy: -79.224 flat angles P-C4'-P energy: -49.195 tors. eta vs tors. theta energy: -80.698 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: 141 Temperature: 1.150000 Total energy: -1129.049067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.049067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.849067 (E_RNA) where: Base-Base interactions energy: -683.092 where: short stacking energy: -285.869 Base-Backbone interact. energy: -1.529 local terms energy: -293.228381 where: bonds (distance) C4'-P energy: -52.667 bonds (distance) P-C4' energy: -52.043 flat angles C4'-P-C4' energy: -73.014 flat angles P-C4'-P energy: -44.455 tors. eta vs tors. theta energy: -71.049 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: 1 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -1077.656446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.656446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.256446 (E_RNA) where: Base-Base interactions energy: -623.854 where: short stacking energy: -258.972 Base-Backbone interact. energy: 0.552 local terms energy: -295.954878 where: bonds (distance) C4'-P energy: -59.261 bonds (distance) P-C4' energy: -62.354 flat angles C4'-P-C4' energy: -74.614 flat angles P-C4'-P energy: -35.120 tors. eta vs tors. theta energy: -64.607 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: 6 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -1000.511287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.511287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.311287 (E_RNA) where: Base-Base interactions energy: -592.455 where: short stacking energy: -230.800 Base-Backbone interact. energy: 6.858 local terms energy: -263.714328 where: bonds (distance) C4'-P energy: -58.409 bonds (distance) P-C4' energy: -55.363 flat angles C4'-P-C4' energy: -55.194 flat angles P-C4'-P energy: -39.111 tors. eta vs tors. theta energy: -55.637 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: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -930.469739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.469739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.269739 (E_RNA) where: Base-Base interactions energy: -521.164 where: short stacking energy: -222.580 Base-Backbone interact. energy: -0.782 local terms energy: -257.323236 where: bonds (distance) C4'-P energy: -46.161 bonds (distance) P-C4' energy: -59.496 flat angles C4'-P-C4' energy: -64.674 flat angles P-C4'-P energy: -39.885 tors. eta vs tors. theta energy: -47.108 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: 10, replica: 8 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -898.803796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.803796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.603796 (E_RNA) where: Base-Base interactions energy: -510.377 where: short stacking energy: -215.621 Base-Backbone interact. energy: 1.648 local terms energy: -238.874536 where: bonds (distance) C4'-P energy: -60.468 bonds (distance) P-C4' energy: -61.411 flat angles C4'-P-C4' energy: -49.833 flat angles P-C4'-P energy: -37.137 tors. eta vs tors. theta energy: -30.026 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: 1, replica: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1421.658408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.658408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.058408 (E_RNA) where: Base-Base interactions energy: -883.616 where: short stacking energy: -358.502 Base-Backbone interact. energy: -0.787 local terms energy: -380.655577 where: bonds (distance) C4'-P energy: -72.055 bonds (distance) P-C4' energy: -64.899 flat angles C4'-P-C4' energy: -75.998 flat angles P-C4'-P energy: -59.778 tors. eta vs tors. theta energy: -107.925 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: 2, replica: 4 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -1385.660869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.660869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.660869 (E_RNA) where: Base-Base interactions energy: -845.928 where: short stacking energy: -365.651 Base-Backbone interact. energy: -1.134 local terms energy: -385.598777 where: bonds (distance) C4'-P energy: -76.671 bonds (distance) P-C4' energy: -74.804 flat angles C4'-P-C4' energy: -75.238 flat angles P-C4'-P energy: -50.204 tors. eta vs tors. theta energy: -108.682 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: 142 Temperature: 1.000000 Total energy: -1324.183560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.183560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.383560 (E_RNA) where: Base-Base interactions energy: -805.755 where: short stacking energy: -369.681 Base-Backbone interact. energy: -0.143 local terms energy: -363.484979 where: bonds (distance) C4'-P energy: -58.779 bonds (distance) P-C4' energy: -56.940 flat angles C4'-P-C4' energy: -75.800 flat angles P-C4'-P energy: -60.171 tors. eta vs tors. theta energy: -111.794 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: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -1253.377098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.377098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.977098 (E_RNA) where: Base-Base interactions energy: -758.286 where: short stacking energy: -306.940 Base-Backbone interact. energy: 0.366 local terms energy: -337.057032 where: bonds (distance) C4'-P energy: -68.759 bonds (distance) P-C4' energy: -59.923 flat angles C4'-P-C4' energy: -72.316 flat angles P-C4'-P energy: -46.426 tors. eta vs tors. theta energy: -89.632 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: 10 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -1155.938517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.938517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.538517 (E_RNA) where: Base-Base interactions energy: -688.637 where: short stacking energy: -307.873 Base-Backbone interact. energy: 0.685 local terms energy: -309.586984 where: bonds (distance) C4'-P energy: -45.322 bonds (distance) P-C4' energy: -63.501 flat angles C4'-P-C4' energy: -76.383 flat angles P-C4'-P energy: -46.757 tors. eta vs tors. theta energy: -77.624 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: 7 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -1174.765245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.765245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.965245 (E_RNA) where: Base-Base interactions energy: -711.434 where: short stacking energy: -306.740 Base-Backbone interact. energy: -1.213 local terms energy: -307.317846 where: bonds (distance) C4'-P energy: -50.530 bonds (distance) P-C4' energy: -68.727 flat angles C4'-P-C4' energy: -63.392 flat angles P-C4'-P energy: -43.940 tors. eta vs tors. theta energy: -80.729 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: 6 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -1031.547639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.547639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.147639 (E_RNA) where: Base-Base interactions energy: -586.812 where: short stacking energy: -247.914 Base-Backbone interact. energy: 0.416 local terms energy: -286.752172 where: bonds (distance) C4'-P energy: -66.815 bonds (distance) P-C4' energy: -65.366 flat angles C4'-P-C4' energy: -62.504 flat angles P-C4'-P energy: -32.174 tors. eta vs tors. theta energy: -59.894 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: 1 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -1060.349449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.349449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.949449 (E_RNA) where: Base-Base interactions energy: -629.463 where: short stacking energy: -260.401 Base-Backbone interact. energy: 2.796 local terms energy: -284.282832 where: bonds (distance) C4'-P energy: -52.891 bonds (distance) P-C4' energy: -58.948 flat angles C4'-P-C4' energy: -60.635 flat angles P-C4'-P energy: -36.723 tors. eta vs tors. theta energy: -75.086 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -940.970306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.970306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.170306 (E_RNA) where: Base-Base interactions energy: -517.114 where: short stacking energy: -221.018 Base-Backbone interact. energy: -0.507 local terms energy: -268.548439 where: bonds (distance) C4'-P energy: -50.906 bonds (distance) P-C4' energy: -60.477 flat angles C4'-P-C4' energy: -55.279 flat angles P-C4'-P energy: -48.042 tors. eta vs tors. theta energy: -53.845 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: 8 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -936.059061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.059061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.459061 (E_RNA) where: Base-Base interactions energy: -521.442 where: short stacking energy: -234.170 Base-Backbone interact. energy: 7.371 local terms energy: -274.388172 where: bonds (distance) C4'-P energy: -57.287 bonds (distance) P-C4' energy: -52.745 flat angles C4'-P-C4' energy: -62.599 flat angles P-C4'-P energy: -43.851 tors. eta vs tors. theta energy: -57.905 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: 1, replica: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1436.358469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.358469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.958469 (E_RNA) where: Base-Base interactions energy: -882.076 where: short stacking energy: -373.890 Base-Backbone interact. energy: -0.252 local terms energy: -395.630361 where: bonds (distance) C4'-P energy: -77.454 bonds (distance) P-C4' energy: -65.076 flat angles C4'-P-C4' energy: -85.394 flat angles P-C4'-P energy: -54.630 tors. eta vs tors. theta energy: -113.077 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: 2, replica: 4 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -1385.693931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.693931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.293931 (E_RNA) where: Base-Base interactions energy: -844.497 where: short stacking energy: -360.391 Base-Backbone interact. energy: -2.435 local terms energy: -380.362087 where: bonds (distance) C4'-P energy: -67.529 bonds (distance) P-C4' energy: -61.075 flat angles C4'-P-C4' energy: -79.460 flat angles P-C4'-P energy: -53.277 tors. eta vs tors. theta energy: -119.021 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: 3, replica: 2 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -1345.387891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.387891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.987891 (E_RNA) where: Base-Base interactions energy: -812.180 where: short stacking energy: -369.309 Base-Backbone interact. energy: 2.182 local terms energy: -376.990189 where: bonds (distance) C4'-P energy: -70.129 bonds (distance) P-C4' energy: -66.975 flat angles C4'-P-C4' energy: -74.857 flat angles P-C4'-P energy: -57.406 tors. eta vs tors. theta energy: -107.624 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: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -1272.843653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.843653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.043653 (E_RNA) where: Base-Base interactions energy: -777.483 where: short stacking energy: -304.958 Base-Backbone interact. energy: -1.392 local terms energy: -339.168716 where: bonds (distance) C4'-P energy: -55.074 bonds (distance) P-C4' energy: -61.989 flat angles C4'-P-C4' energy: -75.023 flat angles P-C4'-P energy: -57.296 tors. eta vs tors. theta energy: -89.787 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: 10 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -1144.411287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.411287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.011287 (E_RNA) where: Base-Base interactions energy: -666.113 where: short stacking energy: -290.906 Base-Backbone interact. energy: 0.664 local terms energy: -320.562649 where: bonds (distance) C4'-P energy: -63.968 bonds (distance) P-C4' energy: -52.951 flat angles C4'-P-C4' energy: -69.588 flat angles P-C4'-P energy: -47.423 tors. eta vs tors. theta energy: -86.633 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: 7 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -1163.320892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.320892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.720892 (E_RNA) where: Base-Base interactions energy: -683.281 where: short stacking energy: -293.829 Base-Backbone interact. energy: -0.475 local terms energy: -322.965492 where: bonds (distance) C4'-P energy: -62.392 bonds (distance) P-C4' energy: -69.838 flat angles C4'-P-C4' energy: -62.879 flat angles P-C4'-P energy: -45.982 tors. eta vs tors. theta energy: -81.875 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: 6 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -1039.486000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.486000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.886000 (E_RNA) where: Base-Base interactions energy: -586.157 where: short stacking energy: -259.077 Base-Backbone interact. energy: 0.788 local terms energy: -297.516904 where: bonds (distance) C4'-P energy: -61.318 bonds (distance) P-C4' energy: -50.750 flat angles C4'-P-C4' energy: -65.732 flat angles P-C4'-P energy: -44.169 tors. eta vs tors. theta energy: -75.548 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: 1 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -1053.025463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.025463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.825463 (E_RNA) where: Base-Base interactions energy: -617.573 where: short stacking energy: -254.954 Base-Backbone interact. energy: 0.902 local terms energy: -285.154854 where: bonds (distance) C4'-P energy: -64.936 bonds (distance) P-C4' energy: -57.217 flat angles C4'-P-C4' energy: -56.713 flat angles P-C4'-P energy: -37.776 tors. eta vs tors. theta energy: -68.513 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: 9 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -966.585247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.585247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.985247 (E_RNA) where: Base-Base interactions energy: -542.164 where: short stacking energy: -249.134 Base-Backbone interact. energy: -1.218 local terms energy: -266.603522 where: bonds (distance) C4'-P energy: -59.753 bonds (distance) P-C4' energy: -49.681 flat angles C4'-P-C4' energy: -65.022 flat angles P-C4'-P energy: -38.253 tors. eta vs tors. theta energy: -53.894 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: 8 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -917.695928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.695928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.095928 (E_RNA) where: Base-Base interactions energy: -516.447 where: short stacking energy: -219.826 Base-Backbone interact. energy: 0.424 local terms energy: -245.072320 where: bonds (distance) C4'-P energy: -51.896 bonds (distance) P-C4' energy: -60.434 flat angles C4'-P-C4' energy: -50.650 flat angles P-C4'-P energy: -39.215 tors. eta vs tors. theta energy: -42.879 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: 5 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1422.065445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.065445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.665445 (E_RNA) where: Base-Base interactions energy: -870.571 where: short stacking energy: -366.691 Base-Backbone interact. energy: -0.331 local terms energy: -392.763294 where: bonds (distance) C4'-P energy: -67.966 bonds (distance) P-C4' energy: -69.371 flat angles C4'-P-C4' energy: -76.918 flat angles P-C4'-P energy: -59.007 tors. eta vs tors. theta energy: -119.501 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: 2, replica: 4 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -1398.191179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.191179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.791179 (E_RNA) where: Base-Base interactions energy: -861.337 where: short stacking energy: -358.451 Base-Backbone interact. energy: 0.354 local terms energy: -378.807784 where: bonds (distance) C4'-P energy: -64.872 bonds (distance) P-C4' energy: -66.677 flat angles C4'-P-C4' energy: -84.130 flat angles P-C4'-P energy: -57.538 tors. eta vs tors. theta energy: -105.591 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: 3, replica: 2 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -1331.771203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.771203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.171203 (E_RNA) where: Base-Base interactions energy: -824.925 where: short stacking energy: -360.168 Base-Backbone interact. energy: -0.562 local terms energy: -349.684248 where: bonds (distance) C4'-P energy: -55.879 bonds (distance) P-C4' energy: -63.733 flat angles C4'-P-C4' energy: -82.047 flat angles P-C4'-P energy: -40.565 tors. eta vs tors. theta energy: -107.461 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: 3 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -1268.103641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.103641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.503641 (E_RNA) where: Base-Base interactions energy: -784.587 where: short stacking energy: -324.461 Base-Backbone interact. energy: 0.656 local terms energy: -327.573181 where: bonds (distance) C4'-P energy: -58.094 bonds (distance) P-C4' energy: -62.891 flat angles C4'-P-C4' energy: -71.718 flat angles P-C4'-P energy: -45.944 tors. eta vs tors. theta energy: -88.926 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: 7 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -1159.465838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.465838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.065838 (E_RNA) where: Base-Base interactions energy: -680.036 where: short stacking energy: -279.759 Base-Backbone interact. energy: 0.181 local terms energy: -321.211186 where: bonds (distance) C4'-P energy: -62.935 bonds (distance) P-C4' energy: -64.218 flat angles C4'-P-C4' energy: -71.355 flat angles P-C4'-P energy: -43.524 tors. eta vs tors. theta energy: -79.179 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: 144 Temperature: 1.150000 Total energy: -1115.805646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.805646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.205646 (E_RNA) where: Base-Base interactions energy: -652.084 where: short stacking energy: -267.273 Base-Backbone interact. energy: -0.258 local terms energy: -306.863749 where: bonds (distance) C4'-P energy: -61.703 bonds (distance) P-C4' energy: -62.032 flat angles C4'-P-C4' energy: -64.416 flat angles P-C4'-P energy: -49.581 tors. eta vs tors. theta energy: -69.131 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: 1 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -1076.354168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.354168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.954168 (E_RNA) where: Base-Base interactions energy: -622.411 where: short stacking energy: -274.102 Base-Backbone interact. energy: -0.724 local terms energy: -294.819493 where: bonds (distance) C4'-P energy: -61.346 bonds (distance) P-C4' energy: -65.516 flat angles C4'-P-C4' energy: -58.193 flat angles P-C4'-P energy: -43.971 tors. eta vs tors. theta energy: -65.793 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: 6 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -1004.447272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.447272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.847272 (E_RNA) where: Base-Base interactions energy: -595.471 where: short stacking energy: -262.487 Base-Backbone interact. energy: 3.203 local terms energy: -255.579723 where: bonds (distance) C4'-P energy: -59.396 bonds (distance) P-C4' energy: -47.859 flat angles C4'-P-C4' energy: -57.760 flat angles P-C4'-P energy: -29.816 tors. eta vs tors. theta energy: -60.749 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: 8 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -951.833562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.833562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.833562 (E_RNA) where: Base-Base interactions energy: -539.077 where: short stacking energy: -226.220 Base-Backbone interact. energy: -0.184 local terms energy: -259.572338 where: bonds (distance) C4'-P energy: -54.700 bonds (distance) P-C4' energy: -63.648 flat angles C4'-P-C4' energy: -57.780 flat angles P-C4'-P energy: -33.599 tors. eta vs tors. theta energy: -49.846 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: 9 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -916.236510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.236510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.236510 (E_RNA) where: Base-Base interactions energy: -495.990 where: short stacking energy: -220.124 Base-Backbone interact. energy: 1.176 local terms energy: -268.422567 where: bonds (distance) C4'-P energy: -50.881 bonds (distance) P-C4' energy: -62.058 flat angles C4'-P-C4' energy: -64.071 flat angles P-C4'-P energy: -37.605 tors. eta vs tors. theta energy: -53.807 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: 1, replica: 5 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1432.252807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.252807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.452807 (E_RNA) where: Base-Base interactions energy: -895.582 where: short stacking energy: -375.079 Base-Backbone interact. energy: 2.289 local terms energy: -384.159203 where: bonds (distance) C4'-P energy: -76.177 bonds (distance) P-C4' energy: -64.543 flat angles C4'-P-C4' energy: -81.500 flat angles P-C4'-P energy: -49.923 tors. eta vs tors. theta energy: -112.016 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: 2, replica: 4 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -1380.329586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.329586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.129586 (E_RNA) where: Base-Base interactions energy: -859.516 where: short stacking energy: -363.526 Base-Backbone interact. energy: -0.956 local terms energy: -368.657625 where: bonds (distance) C4'-P energy: -58.386 bonds (distance) P-C4' energy: -69.308 flat angles C4'-P-C4' energy: -75.911 flat angles P-C4'-P energy: -52.601 tors. eta vs tors. theta energy: -112.452 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: 3, replica: 2 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -1330.014693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.014693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.214693 (E_RNA) where: Base-Base interactions energy: -826.458 where: short stacking energy: -348.061 Base-Backbone interact. energy: -0.082 local terms energy: -348.674976 where: bonds (distance) C4'-P energy: -63.863 bonds (distance) P-C4' energy: -59.427 flat angles C4'-P-C4' energy: -76.656 flat angles P-C4'-P energy: -46.253 tors. eta vs tors. theta energy: -102.476 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: 3 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -1294.359655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.359655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.759655 (E_RNA) where: Base-Base interactions energy: -791.390 where: short stacking energy: -314.232 Base-Backbone interact. energy: -2.150 local terms energy: -344.218888 where: bonds (distance) C4'-P energy: -53.736 bonds (distance) P-C4' energy: -67.062 flat angles C4'-P-C4' energy: -80.544 flat angles P-C4'-P energy: -45.918 tors. eta vs tors. theta energy: -96.959 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: 7 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -1179.274210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.274210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.474210 (E_RNA) where: Base-Base interactions energy: -687.868 where: short stacking energy: -279.069 Base-Backbone interact. energy: 0.083 local terms energy: -336.689796 where: bonds (distance) C4'-P energy: -51.662 bonds (distance) P-C4' energy: -73.606 flat angles C4'-P-C4' energy: -78.564 flat angles P-C4'-P energy: -55.196 tors. eta vs tors. theta energy: -77.662 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: 1 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -1130.462221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.462221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.062221 (E_RNA) where: Base-Base interactions energy: -672.174 where: short stacking energy: -279.740 Base-Backbone interact. energy: -2.459 local terms energy: -297.429275 where: bonds (distance) C4'-P energy: -52.654 bonds (distance) P-C4' energy: -64.833 flat angles C4'-P-C4' energy: -61.663 flat angles P-C4'-P energy: -41.573 tors. eta vs tors. theta energy: -76.705 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: 10 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -1105.535723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.535723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.935723 (E_RNA) where: Base-Base interactions energy: -639.757 where: short stacking energy: -272.978 Base-Backbone interact. energy: 0.116 local terms energy: -309.295323 where: bonds (distance) C4'-P energy: -63.874 bonds (distance) P-C4' energy: -57.124 flat angles C4'-P-C4' energy: -63.595 flat angles P-C4'-P energy: -42.504 tors. eta vs tors. theta energy: -82.198 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: 6 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -1003.453077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.453077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.053077 (E_RNA) where: Base-Base interactions energy: -582.473 where: short stacking energy: -244.196 Base-Backbone interact. energy: 1.957 local terms energy: -273.536811 where: bonds (distance) C4'-P energy: -63.846 bonds (distance) P-C4' energy: -54.048 flat angles C4'-P-C4' energy: -55.578 flat angles P-C4'-P energy: -41.727 tors. eta vs tors. theta energy: -58.338 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -985.874915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.874915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.074915 (E_RNA) where: Base-Base interactions energy: -557.376 where: short stacking energy: -229.450 Base-Backbone interact. energy: 0.988 local terms energy: -274.686466 where: bonds (distance) C4'-P energy: -50.822 bonds (distance) P-C4' energy: -58.419 flat angles C4'-P-C4' energy: -67.444 flat angles P-C4'-P energy: -40.448 tors. eta vs tors. theta energy: -57.554 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: 145 Temperature: 1.350000 Total energy: -914.256750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.256750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.856750 (E_RNA) where: Base-Base interactions energy: -510.291 where: short stacking energy: -232.899 Base-Backbone interact. energy: -0.949 local terms energy: -244.616798 where: bonds (distance) C4'-P energy: -47.865 bonds (distance) P-C4' energy: -41.439 flat angles C4'-P-C4' energy: -57.342 flat angles P-C4'-P energy: -42.515 tors. eta vs tors. theta energy: -55.457 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: 5 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1429.023599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.023599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.623599 (E_RNA) where: Base-Base interactions energy: -886.022 where: short stacking energy: -366.393 Base-Backbone interact. energy: -1.747 local terms energy: -382.853904 where: bonds (distance) C4'-P energy: -69.091 bonds (distance) P-C4' energy: -66.958 flat angles C4'-P-C4' energy: -82.312 flat angles P-C4'-P energy: -52.974 tors. eta vs tors. theta energy: -111.519 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: 2, replica: 4 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -1380.483614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.483614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.883614 (E_RNA) where: Base-Base interactions energy: -848.908 where: short stacking energy: -360.680 Base-Backbone interact. energy: -0.458 local terms energy: -374.517265 where: bonds (distance) C4'-P energy: -63.857 bonds (distance) P-C4' energy: -70.514 flat angles C4'-P-C4' energy: -78.752 flat angles P-C4'-P energy: -55.336 tors. eta vs tors. theta energy: -106.058 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: 146 Temperature: 1.000000 Total energy: -1318.540581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.540581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.940581 (E_RNA) where: Base-Base interactions energy: -807.028 where: short stacking energy: -352.058 Base-Backbone interact. energy: 1.082 local terms energy: -355.993922 where: bonds (distance) C4'-P energy: -49.538 bonds (distance) P-C4' energy: -74.120 flat angles C4'-P-C4' energy: -76.750 flat angles P-C4'-P energy: -51.259 tors. eta vs tors. theta energy: -104.327 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: 3 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -1277.720472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.720472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.920472 (E_RNA) where: Base-Base interactions energy: -768.548 where: short stacking energy: -307.861 Base-Backbone interact. energy: 0.324 local terms energy: -354.697031 where: bonds (distance) C4'-P energy: -67.546 bonds (distance) P-C4' energy: -64.717 flat angles C4'-P-C4' energy: -81.426 flat angles P-C4'-P energy: -49.938 tors. eta vs tors. theta energy: -91.070 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: 146 Temperature: 1.100000 Total energy: -1186.451222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.451222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.051222 (E_RNA) where: Base-Base interactions energy: -705.741 where: short stacking energy: -305.815 Base-Backbone interact. energy: 0.022 local terms energy: -322.333061 where: bonds (distance) C4'-P energy: -60.064 bonds (distance) P-C4' energy: -63.361 flat angles C4'-P-C4' energy: -62.703 flat angles P-C4'-P energy: -51.674 tors. eta vs tors. theta energy: -84.530 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: 1 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -1170.945561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.945561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.145561 (E_RNA) where: Base-Base interactions energy: -679.576 where: short stacking energy: -312.151 Base-Backbone interact. energy: -1.016 local terms energy: -335.554150 where: bonds (distance) C4'-P energy: -67.345 bonds (distance) P-C4' energy: -60.884 flat angles C4'-P-C4' energy: -73.318 flat angles P-C4'-P energy: -37.573 tors. eta vs tors. theta energy: -96.435 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: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -1081.398492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.398492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.598492 (E_RNA) where: Base-Base interactions energy: -638.635 where: short stacking energy: -276.970 Base-Backbone interact. energy: 1.775 local terms energy: -289.737917 where: bonds (distance) C4'-P energy: -57.723 bonds (distance) P-C4' energy: -54.198 flat angles C4'-P-C4' energy: -63.610 flat angles P-C4'-P energy: -44.355 tors. eta vs tors. theta energy: -69.851 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: 6 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -1032.189586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.189586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.189586 (E_RNA) where: Base-Base interactions energy: -589.847 where: short stacking energy: -239.497 Base-Backbone interact. energy: 1.536 local terms energy: -290.878857 where: bonds (distance) C4'-P energy: -57.616 bonds (distance) P-C4' energy: -60.534 flat angles C4'-P-C4' energy: -57.919 flat angles P-C4'-P energy: -48.566 tors. eta vs tors. theta energy: -66.244 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: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -952.903337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.903337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.103337 (E_RNA) where: Base-Base interactions energy: -549.874 where: short stacking energy: -247.369 Base-Backbone interact. energy: 0.104 local terms energy: -248.333333 where: bonds (distance) C4'-P energy: -57.523 bonds (distance) P-C4' energy: -53.391 flat angles C4'-P-C4' energy: -45.009 flat angles P-C4'-P energy: -34.859 tors. eta vs tors. theta energy: -57.551 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: 146 Temperature: 1.350000 Total energy: -886.655329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.655329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.455329 (E_RNA) where: Base-Base interactions energy: -482.720 where: short stacking energy: -205.088 Base-Backbone interact. energy: 1.166 local terms energy: -253.901410 where: bonds (distance) C4'-P energy: -68.323 bonds (distance) P-C4' energy: -63.736 flat angles C4'-P-C4' energy: -48.552 flat angles P-C4'-P energy: -33.501 tors. eta vs tors. theta energy: -39.790 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: 1, replica: 5 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1426.471268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.471268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.871268 (E_RNA) where: Base-Base interactions energy: -899.695 where: short stacking energy: -373.436 Base-Backbone interact. energy: -0.373 local terms energy: -369.804045 where: bonds (distance) C4'-P energy: -66.626 bonds (distance) P-C4' energy: -66.665 flat angles C4'-P-C4' energy: -83.089 flat angles P-C4'-P energy: -43.181 tors. eta vs tors. theta energy: -110.243 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: 2, replica: 4 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -1394.408840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.408840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.808840 (E_RNA) where: Base-Base interactions energy: -871.396 where: short stacking energy: -368.574 Base-Backbone interact. energy: -0.529 local terms energy: -365.883596 where: bonds (distance) C4'-P energy: -67.326 bonds (distance) P-C4' energy: -66.801 flat angles C4'-P-C4' energy: -71.272 flat angles P-C4'-P energy: -49.783 tors. eta vs tors. theta energy: -110.701 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: 147 Temperature: 1.000000 Total energy: -1316.410591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.410591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.010591 (E_RNA) where: Base-Base interactions energy: -818.245 where: short stacking energy: -354.123 Base-Backbone interact. energy: 0.777 local terms energy: -340.543155 where: bonds (distance) C4'-P energy: -52.942 bonds (distance) P-C4' energy: -56.019 flat angles C4'-P-C4' energy: -70.868 flat angles P-C4'-P energy: -49.394 tors. eta vs tors. theta energy: -111.320 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: 3 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -1283.683257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.683257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.083257 (E_RNA) where: Base-Base interactions energy: -793.962 where: short stacking energy: -332.920 Base-Backbone interact. energy: -0.711 local terms energy: -332.409990 where: bonds (distance) C4'-P energy: -59.959 bonds (distance) P-C4' energy: -58.533 flat angles C4'-P-C4' energy: -68.357 flat angles P-C4'-P energy: -45.221 tors. eta vs tors. theta energy: -100.340 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: 7 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -1179.767183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.767183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.367183 (E_RNA) where: Base-Base interactions energy: -697.376 where: short stacking energy: -305.810 Base-Backbone interact. energy: -0.928 local terms energy: -323.063123 where: bonds (distance) C4'-P energy: -67.587 bonds (distance) P-C4' energy: -49.550 flat angles C4'-P-C4' energy: -65.371 flat angles P-C4'-P energy: -53.267 tors. eta vs tors. theta energy: -87.288 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: 1 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -1158.901853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.901853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.901853 (E_RNA) where: Base-Base interactions energy: -689.425 where: short stacking energy: -302.400 Base-Backbone interact. energy: 0.103 local terms energy: -316.579596 where: bonds (distance) C4'-P energy: -60.045 bonds (distance) P-C4' energy: -55.061 flat angles C4'-P-C4' energy: -63.346 flat angles P-C4'-P energy: -46.574 tors. eta vs tors. theta energy: -91.554 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: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -1094.520762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.520762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.120762 (E_RNA) where: Base-Base interactions energy: -619.944 where: short stacking energy: -258.845 Base-Backbone interact. energy: 1.192 local terms energy: -317.368054 where: bonds (distance) C4'-P energy: -62.728 bonds (distance) P-C4' energy: -64.424 flat angles C4'-P-C4' energy: -59.515 flat angles P-C4'-P energy: -54.543 tors. eta vs tors. theta energy: -76.158 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: 8 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -980.972966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.972966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.372966 (E_RNA) where: Base-Base interactions energy: -535.979 where: short stacking energy: -237.248 Base-Backbone interact. energy: 0.532 local terms energy: -288.925748 where: bonds (distance) C4'-P energy: -64.255 bonds (distance) P-C4' energy: -75.553 flat angles C4'-P-C4' energy: -48.079 flat angles P-C4'-P energy: -41.462 tors. eta vs tors. theta energy: -59.576 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: 6 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -980.374541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.374541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.574541 (E_RNA) where: Base-Base interactions energy: -553.343 where: short stacking energy: -239.636 Base-Backbone interact. energy: 1.555 local terms energy: -273.786051 where: bonds (distance) C4'-P energy: -54.259 bonds (distance) P-C4' energy: -62.025 flat angles C4'-P-C4' energy: -66.969 flat angles P-C4'-P energy: -31.034 tors. eta vs tors. theta energy: -59.499 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: 147 Temperature: 1.350000 Total energy: -918.225422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.225422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.825422 (E_RNA) where: Base-Base interactions energy: -518.682 where: short stacking energy: -200.722 Base-Backbone interact. energy: -0.724 local terms energy: -240.419212 where: bonds (distance) C4'-P energy: -53.888 bonds (distance) P-C4' energy: -42.115 flat angles C4'-P-C4' energy: -60.630 flat angles P-C4'-P energy: -35.544 tors. eta vs tors. theta energy: -48.241 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: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1434.513581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.513581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.713581 (E_RNA) where: Base-Base interactions energy: -900.061 where: short stacking energy: -372.453 Base-Backbone interact. energy: -1.978 local terms energy: -377.674572 where: bonds (distance) C4'-P energy: -64.708 bonds (distance) P-C4' energy: -70.827 flat angles C4'-P-C4' energy: -80.417 flat angles P-C4'-P energy: -45.518 tors. eta vs tors. theta energy: -116.206 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: 2, replica: 4 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -1386.175687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.175687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.375687 (E_RNA) where: Base-Base interactions energy: -841.112 where: short stacking energy: -352.235 Base-Backbone interact. energy: -1.051 local terms energy: -389.213553 where: bonds (distance) C4'-P energy: -72.370 bonds (distance) P-C4' energy: -69.036 flat angles C4'-P-C4' energy: -78.917 flat angles P-C4'-P energy: -57.703 tors. eta vs tors. theta energy: -111.187 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: 148 Temperature: 1.000000 Total energy: -1312.009932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.009932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.409932 (E_RNA) where: Base-Base interactions energy: -801.895 where: short stacking energy: -341.891 Base-Backbone interact. energy: 1.280 local terms energy: -354.794897 where: bonds (distance) C4'-P energy: -58.894 bonds (distance) P-C4' energy: -67.485 flat angles C4'-P-C4' energy: -70.118 flat angles P-C4'-P energy: -52.376 tors. eta vs tors. theta energy: -105.922 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: 3 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -1271.430049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.430049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.030049 (E_RNA) where: Base-Base interactions energy: -767.986 where: short stacking energy: -317.875 Base-Backbone interact. energy: 2.929 local terms energy: -347.972766 where: bonds (distance) C4'-P energy: -66.094 bonds (distance) P-C4' energy: -66.423 flat angles C4'-P-C4' energy: -76.642 flat angles P-C4'-P energy: -51.813 tors. eta vs tors. theta energy: -87.001 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: 148 Temperature: 1.100000 Total energy: -1147.958993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.958993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.358993 (E_RNA) where: Base-Base interactions energy: -676.528 where: short stacking energy: -286.453 Base-Backbone interact. energy: -0.178 local terms energy: -314.652561 where: bonds (distance) C4'-P energy: -59.417 bonds (distance) P-C4' energy: -56.283 flat angles C4'-P-C4' energy: -67.366 flat angles P-C4'-P energy: -49.736 tors. eta vs tors. theta energy: -81.850 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: 7 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -1137.906339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.906339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.306339 (E_RNA) where: Base-Base interactions energy: -677.479 where: short stacking energy: -299.480 Base-Backbone interact. energy: -0.693 local terms energy: -303.133641 where: bonds (distance) C4'-P energy: -53.996 bonds (distance) P-C4' energy: -60.403 flat angles C4'-P-C4' energy: -62.196 flat angles P-C4'-P energy: -40.036 tors. eta vs tors. theta energy: -86.502 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: 10 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -1060.410204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.410204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.410204 (E_RNA) where: Base-Base interactions energy: -617.136 where: short stacking energy: -267.016 Base-Backbone interact. energy: 2.364 local terms energy: -292.638035 where: bonds (distance) C4'-P energy: -61.915 bonds (distance) P-C4' energy: -54.918 flat angles C4'-P-C4' energy: -65.094 flat angles P-C4'-P energy: -39.229 tors. eta vs tors. theta energy: -71.482 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: 8 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -944.730937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.730937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.930937 (E_RNA) where: Base-Base interactions energy: -526.587 where: short stacking energy: -224.373 Base-Backbone interact. energy: -1.112 local terms energy: -262.232112 where: bonds (distance) C4'-P energy: -50.801 bonds (distance) P-C4' energy: -57.119 flat angles C4'-P-C4' energy: -63.691 flat angles P-C4'-P energy: -38.475 tors. eta vs tors. theta energy: -52.146 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: 9 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -927.674490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.674490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.874490 (E_RNA) where: Base-Base interactions energy: -521.076 where: short stacking energy: -216.504 Base-Backbone interact. energy: 1.852 local terms energy: -253.650508 where: bonds (distance) C4'-P energy: -61.568 bonds (distance) P-C4' energy: -50.126 flat angles C4'-P-C4' energy: -48.509 flat angles P-C4'-P energy: -41.600 tors. eta vs tors. theta energy: -51.847 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: 6 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -901.998540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.998540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.198540 (E_RNA) where: Base-Base interactions energy: -519.907 where: short stacking energy: -226.196 Base-Backbone interact. energy: -1.115 local terms energy: -226.175874 where: bonds (distance) C4'-P energy: -51.304 bonds (distance) P-C4' energy: -33.524 flat angles C4'-P-C4' energy: -60.075 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -54.335 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: 149 Temperature: 0.900000 Total energy: -1423.217930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.217930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.417930 (E_RNA) where: Base-Base interactions energy: -876.062 where: short stacking energy: -366.488 Base-Backbone interact. energy: -0.993 local terms energy: -391.362857 where: bonds (distance) C4'-P energy: -63.635 bonds (distance) P-C4' energy: -74.268 flat angles C4'-P-C4' energy: -79.455 flat angles P-C4'-P energy: -62.824 tors. eta vs tors. theta energy: -111.182 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: 2, replica: 4 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -1404.381361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.381361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.781361 (E_RNA) where: Base-Base interactions energy: -862.454 where: short stacking energy: -374.204 Base-Backbone interact. energy: -0.570 local terms energy: -384.757052 where: bonds (distance) C4'-P energy: -62.370 bonds (distance) P-C4' energy: -75.783 flat angles C4'-P-C4' energy: -79.909 flat angles P-C4'-P energy: -49.067 tors. eta vs tors. theta energy: -117.628 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: -1331.212815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.212815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.412815 (E_RNA) where: Base-Base interactions energy: -815.860 where: short stacking energy: -339.359 Base-Backbone interact. energy: -0.981 local terms energy: -359.571897 where: bonds (distance) C4'-P energy: -69.422 bonds (distance) P-C4' energy: -58.692 flat angles C4'-P-C4' energy: -76.492 flat angles P-C4'-P energy: -52.368 tors. eta vs tors. theta energy: -102.598 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: 3 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -1261.779788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.779788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.179788 (E_RNA) where: Base-Base interactions energy: -772.583 where: short stacking energy: -331.736 Base-Backbone interact. energy: 0.855 local terms energy: -333.451526 where: bonds (distance) C4'-P energy: -61.606 bonds (distance) P-C4' energy: -58.345 flat angles C4'-P-C4' energy: -69.442 flat angles P-C4'-P energy: -48.339 tors. eta vs tors. theta energy: -95.720 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: 149 Temperature: 1.100000 Total energy: -1172.895895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.895895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.895895 (E_RNA) where: Base-Base interactions energy: -702.926 where: short stacking energy: -291.013 Base-Backbone interact. energy: 0.090 local terms energy: -317.060637 where: bonds (distance) C4'-P energy: -65.081 bonds (distance) P-C4' energy: -59.825 flat angles C4'-P-C4' energy: -65.653 flat angles P-C4'-P energy: -44.841 tors. eta vs tors. theta energy: -81.661 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: 7 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -1162.008867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.008867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.608867 (E_RNA) where: Base-Base interactions energy: -689.937 where: short stacking energy: -306.774 Base-Backbone interact. energy: 0.221 local terms energy: -313.893066 where: bonds (distance) C4'-P energy: -59.639 bonds (distance) P-C4' energy: -54.151 flat angles C4'-P-C4' energy: -70.048 flat angles P-C4'-P energy: -44.134 tors. eta vs tors. theta energy: -85.921 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: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -1125.307656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.307656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.507656 (E_RNA) where: Base-Base interactions energy: -660.793 where: short stacking energy: -273.255 Base-Backbone interact. energy: -0.563 local terms energy: -309.151904 where: bonds (distance) C4'-P energy: -53.218 bonds (distance) P-C4' energy: -62.985 flat angles C4'-P-C4' energy: -65.805 flat angles P-C4'-P energy: -47.896 tors. eta vs tors. theta energy: -79.249 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: 9 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -946.631222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.631222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.031222 (E_RNA) where: Base-Base interactions energy: -530.335 where: short stacking energy: -229.698 Base-Backbone interact. energy: 1.536 local terms energy: -270.232118 where: bonds (distance) C4'-P energy: -56.335 bonds (distance) P-C4' energy: -51.835 flat angles C4'-P-C4' energy: -56.565 flat angles P-C4'-P energy: -45.605 tors. eta vs tors. theta energy: -59.892 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: 8 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -925.285921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.285921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.485921 (E_RNA) where: Base-Base interactions energy: -531.314 where: short stacking energy: -231.631 Base-Backbone interact. energy: -0.248 local terms energy: -238.924397 where: bonds (distance) C4'-P energy: -39.298 bonds (distance) P-C4' energy: -64.599 flat angles C4'-P-C4' energy: -53.024 flat angles P-C4'-P energy: -34.918 tors. eta vs tors. theta energy: -47.084 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: 6 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -919.196998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.196998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.196998 (E_RNA) where: Base-Base interactions energy: -514.591 where: short stacking energy: -220.721 Base-Backbone interact. energy: -0.102 local terms energy: -251.503711 where: bonds (distance) C4'-P energy: -51.147 bonds (distance) P-C4' energy: -60.702 flat angles C4'-P-C4' energy: -46.072 flat angles P-C4'-P energy: -41.645 tors. eta vs tors. theta energy: -51.937 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: 1, replica: 5 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1430.144059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.144059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.544059 (E_RNA) where: Base-Base interactions energy: -895.276 where: short stacking energy: -385.598 Base-Backbone interact. energy: -1.548 local terms energy: -376.720722 where: bonds (distance) C4'-P energy: -65.975 bonds (distance) P-C4' energy: -62.973 flat angles C4'-P-C4' energy: -77.310 flat angles P-C4'-P energy: -55.196 tors. eta vs tors. theta energy: -115.266 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: 2, replica: 4 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -1400.314413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.314413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.514413 (E_RNA) where: Base-Base interactions energy: -861.010 where: short stacking energy: -357.005 Base-Backbone interact. energy: -0.709 local terms energy: -383.795383 where: bonds (distance) C4'-P energy: -64.174 bonds (distance) P-C4' energy: -78.588 flat angles C4'-P-C4' energy: -80.817 flat angles P-C4'-P energy: -47.969 tors. eta vs tors. theta energy: -112.248 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: 150 Temperature: 1.000000 Total energy: -1334.591929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.591929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.991929 (E_RNA) where: Base-Base interactions energy: -825.420 where: short stacking energy: -347.544 Base-Backbone interact. energy: -1.621 local terms energy: -350.951616 where: bonds (distance) C4'-P energy: -61.519 bonds (distance) P-C4' energy: -65.359 flat angles C4'-P-C4' energy: -73.932 flat angles P-C4'-P energy: -42.495 tors. eta vs tors. theta energy: -107.647 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: 3 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -1265.137390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.137390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.337390 (E_RNA) where: Base-Base interactions energy: -758.483 where: short stacking energy: -314.850 Base-Backbone interact. energy: 0.351 local terms energy: -352.205877 where: bonds (distance) C4'-P energy: -68.898 bonds (distance) P-C4' energy: -70.165 flat angles C4'-P-C4' energy: -68.537 flat angles P-C4'-P energy: -52.861 tors. eta vs tors. theta energy: -91.745 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: 150 Temperature: 1.100000 Total energy: -1177.290981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.290981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.290981 (E_RNA) where: Base-Base interactions energy: -695.978 where: short stacking energy: -302.128 Base-Backbone interact. energy: -0.206 local terms energy: -328.107873 where: bonds (distance) C4'-P energy: -56.492 bonds (distance) P-C4' energy: -59.855 flat angles C4'-P-C4' energy: -76.731 flat angles P-C4'-P energy: -46.587 tors. eta vs tors. theta energy: -88.443 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: 1 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -1159.962459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.962459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.162459 (E_RNA) where: Base-Base interactions energy: -685.517 where: short stacking energy: -286.282 Base-Backbone interact. energy: -0.914 local terms energy: -318.731954 where: bonds (distance) C4'-P energy: -57.474 bonds (distance) P-C4' energy: -63.142 flat angles C4'-P-C4' energy: -74.831 flat angles P-C4'-P energy: -43.524 tors. eta vs tors. theta energy: -79.761 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: 10 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -1120.930167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.930167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.530167 (E_RNA) where: Base-Base interactions energy: -656.077 where: short stacking energy: -272.525 Base-Backbone interact. energy: -0.700 local terms energy: -305.753042 where: bonds (distance) C4'-P energy: -52.099 bonds (distance) P-C4' energy: -68.084 flat angles C4'-P-C4' energy: -68.071 flat angles P-C4'-P energy: -34.479 tors. eta vs tors. theta energy: -83.020 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: 150 Temperature: 1.250000 Total energy: -966.301296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.301296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.701296 (E_RNA) where: Base-Base interactions energy: -541.185 where: short stacking energy: -232.452 Base-Backbone interact. energy: 0.782 local terms energy: -269.298588 where: bonds (distance) C4'-P energy: -60.022 bonds (distance) P-C4' energy: -57.675 flat angles C4'-P-C4' energy: -57.020 flat angles P-C4'-P energy: -47.849 tors. eta vs tors. theta energy: -46.733 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: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -938.498526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.498526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.098526 (E_RNA) where: Base-Base interactions energy: -505.405 where: short stacking energy: -211.448 Base-Backbone interact. energy: -1.320 local terms energy: -273.373246 where: bonds (distance) C4'-P energy: -55.405 bonds (distance) P-C4' energy: -75.605 flat angles C4'-P-C4' energy: -60.606 flat angles P-C4'-P energy: -39.085 tors. eta vs tors. theta energy: -42.673 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: 6 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -899.823018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.823018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.023018 (E_RNA) where: Base-Base interactions energy: -506.302 where: short stacking energy: -211.694 Base-Backbone interact. energy: -1.028 local terms energy: -237.693065 where: bonds (distance) C4'-P energy: -53.316 bonds (distance) P-C4' energy: -51.025 flat angles C4'-P-C4' energy: -64.312 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -47.955 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: 151 Temperature: 0.900000 Total energy: -1427.491172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.491172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.091172 (E_RNA) where: Base-Base interactions energy: -896.078 where: short stacking energy: -389.638 Base-Backbone interact. energy: -1.388 local terms energy: -371.625717 where: bonds (distance) C4'-P energy: -63.562 bonds (distance) P-C4' energy: -67.893 flat angles C4'-P-C4' energy: -70.021 flat angles P-C4'-P energy: -47.694 tors. eta vs tors. theta energy: -122.456 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: 2, replica: 4 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -1388.116345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.116345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.716345 (E_RNA) where: Base-Base interactions energy: -855.867 where: short stacking energy: -370.995 Base-Backbone interact. energy: 0.069 local terms energy: -373.918614 where: bonds (distance) C4'-P energy: -74.878 bonds (distance) P-C4' energy: -56.039 flat angles C4'-P-C4' energy: -86.340 flat angles P-C4'-P energy: -44.154 tors. eta vs tors. theta energy: -112.507 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: 3, replica: 2 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -1324.770674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.770674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.970674 (E_RNA) where: Base-Base interactions energy: -816.389 where: short stacking energy: -359.250 Base-Backbone interact. energy: 0.235 local terms energy: -353.815978 where: bonds (distance) C4'-P energy: -66.980 bonds (distance) P-C4' energy: -63.213 flat angles C4'-P-C4' energy: -72.402 flat angles P-C4'-P energy: -42.998 tors. eta vs tors. theta energy: -108.224 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: 3 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -1262.274892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.274892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.674892 (E_RNA) where: Base-Base interactions energy: -765.416 where: short stacking energy: -324.625 Base-Backbone interact. energy: -2.211 local terms energy: -338.048017 where: bonds (distance) C4'-P energy: -57.683 bonds (distance) P-C4' energy: -59.581 flat angles C4'-P-C4' energy: -71.005 flat angles P-C4'-P energy: -48.763 tors. eta vs tors. theta energy: -101.017 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: 7 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -1202.830343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.830343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.030343 (E_RNA) where: Base-Base interactions energy: -731.869 where: short stacking energy: -317.153 Base-Backbone interact. energy: -1.500 local terms energy: -314.661479 where: bonds (distance) C4'-P energy: -52.115 bonds (distance) P-C4' energy: -59.552 flat angles C4'-P-C4' energy: -69.106 flat angles P-C4'-P energy: -40.250 tors. eta vs tors. theta energy: -93.638 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: 1 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -1147.408406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.408406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.608406 (E_RNA) where: Base-Base interactions energy: -680.124 where: short stacking energy: -285.690 Base-Backbone interact. energy: -0.070 local terms energy: -312.414717 where: bonds (distance) C4'-P energy: -70.868 bonds (distance) P-C4' energy: -58.527 flat angles C4'-P-C4' energy: -56.893 flat angles P-C4'-P energy: -44.786 tors. eta vs tors. theta energy: -81.340 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: 10 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -1074.705951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.705951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.905951 (E_RNA) where: Base-Base interactions energy: -626.559 where: short stacking energy: -263.927 Base-Backbone interact. energy: -0.600 local terms energy: -292.746049 where: bonds (distance) C4'-P energy: -53.413 bonds (distance) P-C4' energy: -63.648 flat angles C4'-P-C4' energy: -67.357 flat angles P-C4'-P energy: -42.547 tors. eta vs tors. theta energy: -65.781 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: 8 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -952.802374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.802374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.602374 (E_RNA) where: Base-Base interactions energy: -556.486 where: short stacking energy: -226.223 Base-Backbone interact. energy: 5.730 local terms energy: -250.846795 where: bonds (distance) C4'-P energy: -46.821 bonds (distance) P-C4' energy: -56.224 flat angles C4'-P-C4' energy: -46.749 flat angles P-C4'-P energy: -46.600 tors. eta vs tors. theta energy: -54.452 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: 9 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -924.720692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.720692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.720692 (E_RNA) where: Base-Base interactions energy: -522.553 where: short stacking energy: -219.680 Base-Backbone interact. energy: -2.021 local terms energy: -247.146706 where: bonds (distance) C4'-P energy: -61.687 bonds (distance) P-C4' energy: -54.522 flat angles C4'-P-C4' energy: -46.780 flat angles P-C4'-P energy: -35.538 tors. eta vs tors. theta energy: -48.620 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: 6 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -891.347518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.347518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.547518 (E_RNA) where: Base-Base interactions energy: -489.785 where: short stacking energy: -210.446 Base-Backbone interact. energy: -1.663 local terms energy: -245.099248 where: bonds (distance) C4'-P energy: -57.741 bonds (distance) P-C4' energy: -45.830 flat angles C4'-P-C4' energy: -50.403 flat angles P-C4'-P energy: -43.615 tors. eta vs tors. theta energy: -47.509 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: 4 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1421.725581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.725581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.125581 (E_RNA) where: Base-Base interactions energy: -877.174 where: short stacking energy: -385.113 Base-Backbone interact. energy: -0.527 local terms energy: -387.424610 where: bonds (distance) C4'-P energy: -69.037 bonds (distance) P-C4' energy: -64.643 flat angles C4'-P-C4' energy: -80.228 flat angles P-C4'-P energy: -58.832 tors. eta vs tors. theta energy: -114.685 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: 2, replica: 5 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -1391.190329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.190329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.590329 (E_RNA) where: Base-Base interactions energy: -870.517 where: short stacking energy: -361.059 Base-Backbone interact. energy: 1.396 local terms energy: -365.469618 where: bonds (distance) C4'-P energy: -64.263 bonds (distance) P-C4' energy: -70.311 flat angles C4'-P-C4' energy: -72.997 flat angles P-C4'-P energy: -53.484 tors. eta vs tors. theta energy: -104.414 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: 152 Temperature: 1.000000 Total energy: -1325.301674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.301674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.901674 (E_RNA) where: Base-Base interactions energy: -793.153 where: short stacking energy: -347.913 Base-Backbone interact. energy: 0.601 local terms energy: -374.349766 where: bonds (distance) C4'-P energy: -67.787 bonds (distance) P-C4' energy: -73.792 flat angles C4'-P-C4' energy: -79.944 flat angles P-C4'-P energy: -47.198 tors. eta vs tors. theta energy: -105.629 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: 3 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -1290.553623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.553623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.153623 (E_RNA) where: Base-Base interactions energy: -782.079 where: short stacking energy: -319.459 Base-Backbone interact. energy: -2.720 local terms energy: -347.353801 where: bonds (distance) C4'-P energy: -63.570 bonds (distance) P-C4' energy: -60.028 flat angles C4'-P-C4' energy: -73.311 flat angles P-C4'-P energy: -56.372 tors. eta vs tors. theta energy: -94.073 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: 5, replica: 7 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -1184.224637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.224637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.824637 (E_RNA) where: Base-Base interactions energy: -713.087 where: short stacking energy: -297.507 Base-Backbone interact. energy: -2.191 local terms energy: -319.547054 where: bonds (distance) C4'-P energy: -48.321 bonds (distance) P-C4' energy: -68.174 flat angles C4'-P-C4' energy: -76.835 flat angles P-C4'-P energy: -40.657 tors. eta vs tors. theta energy: -85.560 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: 1 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -1130.010232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.010232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.410232 (E_RNA) where: Base-Base interactions energy: -658.246 where: short stacking energy: -285.190 Base-Backbone interact. energy: 2.627 local terms energy: -317.791708 where: bonds (distance) C4'-P energy: -65.721 bonds (distance) P-C4' energy: -60.306 flat angles C4'-P-C4' energy: -72.193 flat angles P-C4'-P energy: -39.288 tors. eta vs tors. theta energy: -80.285 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: 10 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -1100.291448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.291448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.291448 (E_RNA) where: Base-Base interactions energy: -661.910 where: short stacking energy: -294.550 Base-Backbone interact. energy: 0.543 local terms energy: -285.924367 where: bonds (distance) C4'-P energy: -45.429 bonds (distance) P-C4' energy: -57.711 flat angles C4'-P-C4' energy: -62.890 flat angles P-C4'-P energy: -43.555 tors. eta vs tors. theta energy: -76.339 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: 8 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -990.324142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.324142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.724142 (E_RNA) where: Base-Base interactions energy: -545.307 where: short stacking energy: -228.857 Base-Backbone interact. energy: 0.009 local terms energy: -288.426709 where: bonds (distance) C4'-P energy: -57.501 bonds (distance) P-C4' energy: -58.348 flat angles C4'-P-C4' energy: -64.804 flat angles P-C4'-P energy: -42.752 tors. eta vs tors. theta energy: -65.021 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: 152 Temperature: 1.300000 Total energy: -922.410892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.410892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.010892 (E_RNA) where: Base-Base interactions energy: -520.457 where: short stacking energy: -219.851 Base-Backbone interact. energy: 0.199 local terms energy: -252.752622 where: bonds (distance) C4'-P energy: -56.093 bonds (distance) P-C4' energy: -51.787 flat angles C4'-P-C4' energy: -63.618 flat angles P-C4'-P energy: -35.596 tors. eta vs tors. theta energy: -45.658 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: 6 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -943.059578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.059578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.059578 (E_RNA) where: Base-Base interactions energy: -513.189 where: short stacking energy: -206.037 Base-Backbone interact. energy: -1.892 local terms energy: -274.979014 where: bonds (distance) C4'-P energy: -51.531 bonds (distance) P-C4' energy: -59.554 flat angles C4'-P-C4' energy: -62.195 flat angles P-C4'-P energy: -45.155 tors. eta vs tors. theta energy: -56.545 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: 1, replica: 4 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1422.849038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.849038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.049038 (E_RNA) where: Base-Base interactions energy: -886.864 where: short stacking energy: -379.352 Base-Backbone interact. energy: -0.975 local terms energy: -380.210107 where: bonds (distance) C4'-P energy: -63.534 bonds (distance) P-C4' energy: -61.844 flat angles C4'-P-C4' energy: -85.341 flat angles P-C4'-P energy: -59.136 tors. eta vs tors. theta energy: -110.355 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: 2, replica: 5 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -1419.646479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.646479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.246479 (E_RNA) where: Base-Base interactions energy: -884.671 where: short stacking energy: -381.326 Base-Backbone interact. energy: -0.891 local terms energy: -375.684391 where: bonds (distance) C4'-P energy: -62.959 bonds (distance) P-C4' energy: -61.303 flat angles C4'-P-C4' energy: -84.198 flat angles P-C4'-P energy: -53.009 tors. eta vs tors. theta energy: -114.216 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: 3, replica: 2 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -1341.599740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.599740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.199740 (E_RNA) where: Base-Base interactions energy: -819.994 where: short stacking energy: -351.994 Base-Backbone interact. energy: 0.114 local terms energy: -363.319196 where: bonds (distance) C4'-P energy: -65.617 bonds (distance) P-C4' energy: -60.872 flat angles C4'-P-C4' energy: -75.492 flat angles P-C4'-P energy: -55.926 tors. eta vs tors. theta energy: -105.413 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: 3 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -1277.709011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.709011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.309011 (E_RNA) where: Base-Base interactions energy: -782.896 where: short stacking energy: -315.042 Base-Backbone interact. energy: -2.656 local terms energy: -333.756374 where: bonds (distance) C4'-P energy: -66.599 bonds (distance) P-C4' energy: -60.144 flat angles C4'-P-C4' energy: -67.125 flat angles P-C4'-P energy: -49.488 tors. eta vs tors. theta energy: -90.401 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: 153 Temperature: 1.100000 Total energy: -1190.781133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.781133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.981133 (E_RNA) where: Base-Base interactions energy: -705.050 where: short stacking energy: -310.354 Base-Backbone interact. energy: 2.265 local terms energy: -333.195984 where: bonds (distance) C4'-P energy: -71.343 bonds (distance) P-C4' energy: -64.098 flat angles C4'-P-C4' energy: -67.366 flat angles P-C4'-P energy: -40.936 tors. eta vs tors. theta energy: -89.453 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: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -1110.221853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.221853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.621853 (E_RNA) where: Base-Base interactions energy: -643.124 where: short stacking energy: -281.292 Base-Backbone interact. energy: -1.863 local terms energy: -308.634778 where: bonds (distance) C4'-P energy: -56.126 bonds (distance) P-C4' energy: -63.364 flat angles C4'-P-C4' energy: -62.164 flat angles P-C4'-P energy: -45.744 tors. eta vs tors. theta energy: -81.237 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: 10 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -1075.301642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.301642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.901642 (E_RNA) where: Base-Base interactions energy: -629.358 where: short stacking energy: -270.429 Base-Backbone interact. energy: -0.473 local terms energy: -296.070358 where: bonds (distance) C4'-P energy: -53.082 bonds (distance) P-C4' energy: -61.354 flat angles C4'-P-C4' energy: -68.574 flat angles P-C4'-P energy: -41.256 tors. eta vs tors. theta energy: -71.804 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: 8 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -991.465633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.465633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.465633 (E_RNA) where: Base-Base interactions energy: -558.106 where: short stacking energy: -227.250 Base-Backbone interact. energy: -0.025 local terms energy: -280.334460 where: bonds (distance) C4'-P energy: -55.068 bonds (distance) P-C4' energy: -54.822 flat angles C4'-P-C4' energy: -73.425 flat angles P-C4'-P energy: -36.416 tors. eta vs tors. theta energy: -60.604 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: 9 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -940.792901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.792901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.792901 (E_RNA) where: Base-Base interactions energy: -525.863 where: short stacking energy: -217.109 Base-Backbone interact. energy: 5.087 local terms energy: -267.016961 where: bonds (distance) C4'-P energy: -49.014 bonds (distance) P-C4' energy: -66.533 flat angles C4'-P-C4' energy: -64.964 flat angles P-C4'-P energy: -38.112 tors. eta vs tors. theta energy: -48.394 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: 6 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -904.165679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.165679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.365679 (E_RNA) where: Base-Base interactions energy: -509.533 where: short stacking energy: -225.770 Base-Backbone interact. energy: -1.246 local terms energy: -238.586920 where: bonds (distance) C4'-P energy: -42.684 bonds (distance) P-C4' energy: -49.759 flat angles C4'-P-C4' energy: -55.583 flat angles P-C4'-P energy: -41.528 tors. eta vs tors. theta energy: -49.034 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: 154 Temperature: 0.900000 Total energy: -1440.437296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.437296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.037296 (E_RNA) where: Base-Base interactions energy: -886.139 where: short stacking energy: -389.138 Base-Backbone interact. energy: -2.315 local terms energy: -393.583625 where: bonds (distance) C4'-P energy: -65.800 bonds (distance) P-C4' energy: -72.148 flat angles C4'-P-C4' energy: -78.863 flat angles P-C4'-P energy: -57.851 tors. eta vs tors. theta energy: -118.921 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: 2, replica: 4 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -1380.465281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.465281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.865281 (E_RNA) where: Base-Base interactions energy: -839.659 where: short stacking energy: -362.444 Base-Backbone interact. energy: -0.986 local terms energy: -383.220764 where: bonds (distance) C4'-P energy: -66.918 bonds (distance) P-C4' energy: -66.687 flat angles C4'-P-C4' energy: -79.162 flat angles P-C4'-P energy: -53.287 tors. eta vs tors. theta energy: -117.167 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: 3 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -1338.666347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.666347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.066347 (E_RNA) where: Base-Base interactions energy: -817.767 where: short stacking energy: -331.434 Base-Backbone interact. energy: -2.679 local terms energy: -361.621160 where: bonds (distance) C4'-P energy: -65.021 bonds (distance) P-C4' energy: -71.774 flat angles C4'-P-C4' energy: -72.608 flat angles P-C4'-P energy: -52.296 tors. eta vs tors. theta energy: -99.923 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -1296.433278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.433278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.633278 (E_RNA) where: Base-Base interactions energy: -788.334 where: short stacking energy: -334.273 Base-Backbone interact. energy: -0.203 local terms energy: -353.095723 where: bonds (distance) C4'-P energy: -60.439 bonds (distance) P-C4' energy: -68.237 flat angles C4'-P-C4' energy: -73.912 flat angles P-C4'-P energy: -45.456 tors. eta vs tors. theta energy: -105.050 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: 154 Temperature: 1.100000 Total energy: -1204.238236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.238236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.638236 (E_RNA) where: Base-Base interactions energy: -714.856 where: short stacking energy: -318.001 Base-Backbone interact. energy: -0.701 local terms energy: -332.081325 where: bonds (distance) C4'-P energy: -63.971 bonds (distance) P-C4' energy: -63.221 flat angles C4'-P-C4' energy: -70.001 flat angles P-C4'-P energy: -39.488 tors. eta vs tors. theta energy: -95.400 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: 1 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -1104.491082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.491082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.091082 (E_RNA) where: Base-Base interactions energy: -638.911 where: short stacking energy: -277.271 Base-Backbone interact. energy: -0.967 local terms energy: -315.212568 where: bonds (distance) C4'-P energy: -70.154 bonds (distance) P-C4' energy: -60.643 flat angles C4'-P-C4' energy: -65.559 flat angles P-C4'-P energy: -39.645 tors. eta vs tors. theta energy: -79.212 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: 10 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -1100.412705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.412705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.812705 (E_RNA) where: Base-Base interactions energy: -651.450 where: short stacking energy: -282.613 Base-Backbone interact. energy: -1.042 local terms energy: -291.320801 where: bonds (distance) C4'-P energy: -61.032 bonds (distance) P-C4' energy: -52.523 flat angles C4'-P-C4' energy: -62.430 flat angles P-C4'-P energy: -40.237 tors. eta vs tors. theta energy: -75.098 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: 8, replica: 8 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -988.633591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.633591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.033591 (E_RNA) where: Base-Base interactions energy: -545.856 where: short stacking energy: -231.216 Base-Backbone interact. energy: -0.831 local terms energy: -285.347411 where: bonds (distance) C4'-P energy: -63.748 bonds (distance) P-C4' energy: -49.241 flat angles C4'-P-C4' energy: -60.381 flat angles P-C4'-P energy: -42.813 tors. eta vs tors. theta energy: -69.163 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: 154 Temperature: 1.300000 Total energy: -928.706962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.706962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.906962 (E_RNA) where: Base-Base interactions energy: -514.519 where: short stacking energy: -221.846 Base-Backbone interact. energy: 3.996 local terms energy: -263.384746 where: bonds (distance) C4'-P energy: -48.496 bonds (distance) P-C4' energy: -60.984 flat angles C4'-P-C4' energy: -51.161 flat angles P-C4'-P energy: -53.340 tors. eta vs tors. theta energy: -49.403 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: 6 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -887.682154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.682154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.482154 (E_RNA) where: Base-Base interactions energy: -496.326 where: short stacking energy: -211.429 Base-Backbone interact. energy: 2.416 local terms energy: -242.572585 where: bonds (distance) C4'-P energy: -45.404 bonds (distance) P-C4' energy: -51.383 flat angles C4'-P-C4' energy: -70.338 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -51.569 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: 1, replica: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1416.817569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.817569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.417569 (E_RNA) where: Base-Base interactions energy: -878.964 where: short stacking energy: -373.473 Base-Backbone interact. energy: -1.529 local terms energy: -377.925493 where: bonds (distance) C4'-P energy: -65.568 bonds (distance) P-C4' energy: -63.150 flat angles C4'-P-C4' energy: -86.095 flat angles P-C4'-P energy: -52.748 tors. eta vs tors. theta energy: -110.365 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: 2, replica: 4 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -1395.847536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.847536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.247536 (E_RNA) where: Base-Base interactions energy: -874.459 where: short stacking energy: -366.879 Base-Backbone interact. energy: -0.476 local terms energy: -364.313332 where: bonds (distance) C4'-P energy: -55.895 bonds (distance) P-C4' energy: -65.507 flat angles C4'-P-C4' energy: -73.159 flat angles P-C4'-P energy: -57.271 tors. eta vs tors. theta energy: -112.481 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: 3 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -1337.677394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.677394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.277394 (E_RNA) where: Base-Base interactions energy: -830.159 where: short stacking energy: -344.475 Base-Backbone interact. energy: -2.627 local terms energy: -355.491295 where: bonds (distance) C4'-P energy: -68.843 bonds (distance) P-C4' energy: -70.572 flat angles C4'-P-C4' energy: -71.841 flat angles P-C4'-P energy: -49.242 tors. eta vs tors. theta energy: -94.992 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: 155 Temperature: 1.050000 Total energy: -1282.224930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.224930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.824930 (E_RNA) where: Base-Base interactions energy: -796.101 where: short stacking energy: -339.545 Base-Backbone interact. energy: 1.033 local terms energy: -328.756716 where: bonds (distance) C4'-P energy: -62.723 bonds (distance) P-C4' energy: -58.345 flat angles C4'-P-C4' energy: -64.873 flat angles P-C4'-P energy: -44.774 tors. eta vs tors. theta energy: -98.041 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: 155 Temperature: 1.100000 Total energy: -1180.444983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.444983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.844983 (E_RNA) where: Base-Base interactions energy: -689.732 where: short stacking energy: -288.407 Base-Backbone interact. energy: -1.214 local terms energy: -332.899516 where: bonds (distance) C4'-P energy: -64.896 bonds (distance) P-C4' energy: -67.961 flat angles C4'-P-C4' energy: -74.669 flat angles P-C4'-P energy: -49.888 tors. eta vs tors. theta energy: -75.485 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: 155 Temperature: 1.150000 Total energy: -1127.032988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.032988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.832988 (E_RNA) where: Base-Base interactions energy: -650.231 where: short stacking energy: -291.172 Base-Backbone interact. energy: -0.425 local terms energy: -325.177506 where: bonds (distance) C4'-P energy: -61.659 bonds (distance) P-C4' energy: -65.815 flat angles C4'-P-C4' energy: -71.619 flat angles P-C4'-P energy: -47.116 tors. eta vs tors. theta energy: -78.968 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: 1 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -1101.185875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.185875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.785875 (E_RNA) where: Base-Base interactions energy: -647.944 where: short stacking energy: -281.271 Base-Backbone interact. energy: -2.731 local terms energy: -292.110942 where: bonds (distance) C4'-P energy: -60.288 bonds (distance) P-C4' energy: -58.461 flat angles C4'-P-C4' energy: -64.956 flat angles P-C4'-P energy: -39.230 tors. eta vs tors. theta energy: -69.177 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: 8 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -1003.546325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.546325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.746325 (E_RNA) where: Base-Base interactions energy: -553.569 where: short stacking energy: -240.140 Base-Backbone interact. energy: -1.016 local terms energy: -294.161660 where: bonds (distance) C4'-P energy: -68.021 bonds (distance) P-C4' energy: -60.641 flat angles C4'-P-C4' energy: -60.942 flat angles P-C4'-P energy: -39.132 tors. eta vs tors. theta energy: -65.426 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: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -905.858043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.858043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.058043 (E_RNA) where: Base-Base interactions energy: -515.671 where: short stacking energy: -213.125 Base-Backbone interact. energy: 0.434 local terms energy: -235.821057 where: bonds (distance) C4'-P energy: -40.395 bonds (distance) P-C4' energy: -56.256 flat angles C4'-P-C4' energy: -58.345 flat angles P-C4'-P energy: -31.884 tors. eta vs tors. theta energy: -48.941 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: 6 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -908.114217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.114217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.314217 (E_RNA) where: Base-Base interactions energy: -504.437 where: short stacking energy: -215.061 Base-Backbone interact. energy: -2.077 local terms energy: -246.800649 where: bonds (distance) C4'-P energy: -48.789 bonds (distance) P-C4' energy: -59.178 flat angles C4'-P-C4' energy: -55.056 flat angles P-C4'-P energy: -33.814 tors. eta vs tors. theta energy: -49.963 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: 156 Temperature: 0.900000 Total energy: -1404.971575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.971575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.371575 (E_RNA) where: Base-Base interactions energy: -868.192 where: short stacking energy: -359.853 Base-Backbone interact. energy: 3.344 local terms energy: -383.523520 where: bonds (distance) C4'-P energy: -71.467 bonds (distance) P-C4' energy: -74.497 flat angles C4'-P-C4' energy: -81.266 flat angles P-C4'-P energy: -49.801 tors. eta vs tors. theta energy: -106.492 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: 2, replica: 4 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -1405.339209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.339209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.939209 (E_RNA) where: Base-Base interactions energy: -869.623 where: short stacking energy: -357.914 Base-Backbone interact. energy: -1.893 local terms energy: -375.422628 where: bonds (distance) C4'-P energy: -62.167 bonds (distance) P-C4' energy: -65.853 flat angles C4'-P-C4' energy: -80.011 flat angles P-C4'-P energy: -51.678 tors. eta vs tors. theta energy: -115.714 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: 3, replica: 3 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -1347.580457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.580457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.180457 (E_RNA) where: Base-Base interactions energy: -827.940 where: short stacking energy: -333.016 Base-Backbone interact. energy: -3.387 local terms energy: -357.852787 where: bonds (distance) C4'-P energy: -57.972 bonds (distance) P-C4' energy: -63.857 flat angles C4'-P-C4' energy: -86.347 flat angles P-C4'-P energy: -45.013 tors. eta vs tors. theta energy: -104.664 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: 2 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -1282.901589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.901589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.501589 (E_RNA) where: Base-Base interactions energy: -781.797 where: short stacking energy: -336.658 Base-Backbone interact. energy: -0.652 local terms energy: -342.052286 where: bonds (distance) C4'-P energy: -62.198 bonds (distance) P-C4' energy: -57.401 flat angles C4'-P-C4' energy: -70.063 flat angles P-C4'-P energy: -50.321 tors. eta vs tors. theta energy: -102.069 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: 156 Temperature: 1.100000 Total energy: -1200.751365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.751365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.151365 (E_RNA) where: Base-Base interactions energy: -717.340 where: short stacking energy: -315.461 Base-Backbone interact. energy: -0.110 local terms energy: -326.701786 where: bonds (distance) C4'-P energy: -54.702 bonds (distance) P-C4' energy: -56.830 flat angles C4'-P-C4' energy: -68.106 flat angles P-C4'-P energy: -50.869 tors. eta vs tors. theta energy: -96.195 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: 156 Temperature: 1.150000 Total energy: -1141.177111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.177111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.577111 (E_RNA) where: Base-Base interactions energy: -669.158 where: short stacking energy: -285.906 Base-Backbone interact. energy: -2.977 local terms energy: -312.441277 where: bonds (distance) C4'-P energy: -53.935 bonds (distance) P-C4' energy: -66.162 flat angles C4'-P-C4' energy: -65.253 flat angles P-C4'-P energy: -44.025 tors. eta vs tors. theta energy: -83.067 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: 1 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -1078.763274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.763274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.163274 (E_RNA) where: Base-Base interactions energy: -636.730 where: short stacking energy: -256.330 Base-Backbone interact. energy: 1.108 local terms energy: -286.541717 where: bonds (distance) C4'-P energy: -66.705 bonds (distance) P-C4' energy: -52.409 flat angles C4'-P-C4' energy: -57.774 flat angles P-C4'-P energy: -41.671 tors. eta vs tors. theta energy: -67.984 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: 8 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -976.348235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.348235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.548235 (E_RNA) where: Base-Base interactions energy: -549.163 where: short stacking energy: -233.540 Base-Backbone interact. energy: -0.199 local terms energy: -272.186381 where: bonds (distance) C4'-P energy: -57.719 bonds (distance) P-C4' energy: -55.616 flat angles C4'-P-C4' energy: -65.233 flat angles P-C4'-P energy: -39.298 tors. eta vs tors. theta energy: -54.321 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: 6 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -920.110701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.110701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.910701 (E_RNA) where: Base-Base interactions energy: -488.706 where: short stacking energy: -204.285 Base-Backbone interact. energy: -1.974 local terms energy: -278.230053 where: bonds (distance) C4'-P energy: -52.113 bonds (distance) P-C4' energy: -68.469 flat angles C4'-P-C4' energy: -67.151 flat angles P-C4'-P energy: -46.876 tors. eta vs tors. theta energy: -43.621 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: 10, replica: 9 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -899.198371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.198371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.398371 (E_RNA) where: Base-Base interactions energy: -490.723 where: short stacking energy: -205.486 Base-Backbone interact. energy: -0.595 local terms energy: -253.079498 where: bonds (distance) C4'-P energy: -56.368 bonds (distance) P-C4' energy: -42.663 flat angles C4'-P-C4' energy: -59.964 flat angles P-C4'-P energy: -43.767 tors. eta vs tors. theta energy: -50.317 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: 157 Temperature: 0.900000 Total energy: -1423.226207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.226207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.826207 (E_RNA) where: Base-Base interactions energy: -878.048 where: short stacking energy: -379.588 Base-Backbone interact. energy: -0.328 local terms energy: -386.450733 where: bonds (distance) C4'-P energy: -72.807 bonds (distance) P-C4' energy: -56.782 flat angles C4'-P-C4' energy: -80.270 flat angles P-C4'-P energy: -55.899 tors. eta vs tors. theta energy: -120.693 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: 2, replica: 4 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -1399.559386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.559386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.759386 (E_RNA) where: Base-Base interactions energy: -860.232 where: short stacking energy: -362.487 Base-Backbone interact. energy: 0.379 local terms energy: -384.906438 where: bonds (distance) C4'-P energy: -65.028 bonds (distance) P-C4' energy: -70.309 flat angles C4'-P-C4' energy: -82.321 flat angles P-C4'-P energy: -58.730 tors. eta vs tors. theta energy: -108.518 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: 3 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -1323.530456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.530456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.930456 (E_RNA) where: Base-Base interactions energy: -813.422 where: short stacking energy: -324.189 Base-Backbone interact. energy: -3.294 local terms energy: -350.213976 where: bonds (distance) C4'-P energy: -65.313 bonds (distance) P-C4' energy: -64.860 flat angles C4'-P-C4' energy: -75.939 flat angles P-C4'-P energy: -45.482 tors. eta vs tors. theta energy: -98.620 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -1277.007223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.007223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.407223 (E_RNA) where: Base-Base interactions energy: -799.757 where: short stacking energy: -335.845 Base-Backbone interact. energy: -0.010 local terms energy: -320.639446 where: bonds (distance) C4'-P energy: -44.722 bonds (distance) P-C4' energy: -64.090 flat angles C4'-P-C4' energy: -63.627 flat angles P-C4'-P energy: -45.717 tors. eta vs tors. theta energy: -102.485 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: 7 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -1182.099577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.099577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.299577 (E_RNA) where: Base-Base interactions energy: -693.340 where: short stacking energy: -302.269 Base-Backbone interact. energy: -0.335 local terms energy: -333.624570 where: bonds (distance) C4'-P energy: -63.316 bonds (distance) P-C4' energy: -60.670 flat angles C4'-P-C4' energy: -70.509 flat angles P-C4'-P energy: -47.084 tors. eta vs tors. theta energy: -92.045 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: 157 Temperature: 1.150000 Total energy: -1147.026152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.026152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.026152 (E_RNA) where: Base-Base interactions energy: -678.894 where: short stacking energy: -285.006 Base-Backbone interact. energy: 0.678 local terms energy: -315.810355 where: bonds (distance) C4'-P energy: -61.166 bonds (distance) P-C4' energy: -60.504 flat angles C4'-P-C4' energy: -63.874 flat angles P-C4'-P energy: -44.822 tors. eta vs tors. theta energy: -85.444 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: 1 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -1083.651241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.651241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.851241 (E_RNA) where: Base-Base interactions energy: -638.808 where: short stacking energy: -261.291 Base-Backbone interact. energy: -1.192 local terms energy: -288.851398 where: bonds (distance) C4'-P energy: -50.429 bonds (distance) P-C4' energy: -73.435 flat angles C4'-P-C4' energy: -67.014 flat angles P-C4'-P energy: -32.486 tors. eta vs tors. theta energy: -65.486 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: 8 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -968.766679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.766679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.166679 (E_RNA) where: Base-Base interactions energy: -551.840 where: short stacking energy: -245.114 Base-Backbone interact. energy: -0.149 local terms energy: -260.177993 where: bonds (distance) C4'-P energy: -40.179 bonds (distance) P-C4' energy: -58.070 flat angles C4'-P-C4' energy: -59.052 flat angles P-C4'-P energy: -46.293 tors. eta vs tors. theta energy: -56.584 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: 6 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -937.190156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.190156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.390156 (E_RNA) where: Base-Base interactions energy: -531.638 where: short stacking energy: -230.858 Base-Backbone interact. energy: 3.515 local terms energy: -263.267624 where: bonds (distance) C4'-P energy: -45.770 bonds (distance) P-C4' energy: -62.303 flat angles C4'-P-C4' energy: -56.264 flat angles P-C4'-P energy: -44.950 tors. eta vs tors. theta energy: -53.981 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: 9 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -910.323732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.323732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.523732 (E_RNA) where: Base-Base interactions energy: -497.574 where: short stacking energy: -208.763 Base-Backbone interact. energy: -0.944 local terms energy: -257.006273 where: bonds (distance) C4'-P energy: -56.765 bonds (distance) P-C4' energy: -60.119 flat angles C4'-P-C4' energy: -56.525 flat angles P-C4'-P energy: -35.509 tors. eta vs tors. theta energy: -48.088 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: 158 Temperature: 0.900000 Total energy: -1427.441503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.441503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.841503 (E_RNA) where: Base-Base interactions energy: -887.125 where: short stacking energy: -367.526 Base-Backbone interact. energy: -1.396 local terms energy: -382.320534 where: bonds (distance) C4'-P energy: -71.233 bonds (distance) P-C4' energy: -64.889 flat angles C4'-P-C4' energy: -77.071 flat angles P-C4'-P energy: -56.506 tors. eta vs tors. theta energy: -112.622 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: 2, replica: 4 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1377.688400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.688400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.088400 (E_RNA) where: Base-Base interactions energy: -861.898 where: short stacking energy: -356.331 Base-Backbone interact. energy: -2.311 local terms energy: -356.879374 where: bonds (distance) C4'-P energy: -66.465 bonds (distance) P-C4' energy: -61.062 flat angles C4'-P-C4' energy: -81.844 flat angles P-C4'-P energy: -39.937 tors. eta vs tors. theta energy: -107.573 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: 3 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -1347.550289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.550289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.150289 (E_RNA) where: Base-Base interactions energy: -834.217 where: short stacking energy: -327.331 Base-Backbone interact. energy: -2.785 local terms energy: -352.148210 where: bonds (distance) C4'-P energy: -75.176 bonds (distance) P-C4' energy: -56.952 flat angles C4'-P-C4' energy: -75.967 flat angles P-C4'-P energy: -51.925 tors. eta vs tors. theta energy: -92.127 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: 2 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -1275.493643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.493643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.693643 (E_RNA) where: Base-Base interactions energy: -772.511 where: short stacking energy: -326.265 Base-Backbone interact. energy: -0.718 local terms energy: -347.465407 where: bonds (distance) C4'-P energy: -62.714 bonds (distance) P-C4' energy: -59.382 flat angles C4'-P-C4' energy: -76.173 flat angles P-C4'-P energy: -48.094 tors. eta vs tors. theta energy: -101.102 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: 158 Temperature: 1.100000 Total energy: -1180.596330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.596330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.996330 (E_RNA) where: Base-Base interactions energy: -710.520 where: short stacking energy: -298.688 Base-Backbone interact. energy: 0.040 local terms energy: -313.516399 where: bonds (distance) C4'-P energy: -56.077 bonds (distance) P-C4' energy: -57.365 flat angles C4'-P-C4' energy: -70.460 flat angles P-C4'-P energy: -38.426 tors. eta vs tors. theta energy: -91.188 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: 158 Temperature: 1.150000 Total energy: -1147.496310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.496310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.896310 (E_RNA) where: Base-Base interactions energy: -679.444 where: short stacking energy: -290.705 Base-Backbone interact. energy: -1.209 local terms energy: -310.243100 where: bonds (distance) C4'-P energy: -54.143 bonds (distance) P-C4' energy: -58.743 flat angles C4'-P-C4' energy: -70.876 flat angles P-C4'-P energy: -48.685 tors. eta vs tors. theta energy: -77.795 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: 1 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -1079.353999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.353999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.953999 (E_RNA) where: Base-Base interactions energy: -615.525 where: short stacking energy: -272.535 Base-Backbone interact. energy: 0.054 local terms energy: -305.483146 where: bonds (distance) C4'-P energy: -52.288 bonds (distance) P-C4' energy: -65.051 flat angles C4'-P-C4' energy: -68.930 flat angles P-C4'-P energy: -46.000 tors. eta vs tors. theta energy: -73.215 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: 8 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -955.476773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.476773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.476773 (E_RNA) where: Base-Base interactions energy: -530.295 where: short stacking energy: -228.464 Base-Backbone interact. energy: -0.706 local terms energy: -271.475987 where: bonds (distance) C4'-P energy: -70.597 bonds (distance) P-C4' energy: -48.187 flat angles C4'-P-C4' energy: -61.208 flat angles P-C4'-P energy: -31.485 tors. eta vs tors. theta energy: -59.999 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: 6 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -920.120678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.120678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.520678 (E_RNA) where: Base-Base interactions energy: -494.040 where: short stacking energy: -218.206 Base-Backbone interact. energy: -1.169 local terms energy: -268.311934 where: bonds (distance) C4'-P energy: -58.880 bonds (distance) P-C4' energy: -56.846 flat angles C4'-P-C4' energy: -60.377 flat angles P-C4'-P energy: -44.963 tors. eta vs tors. theta energy: -47.246 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: 9 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -899.370785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.370785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.570785 (E_RNA) where: Base-Base interactions energy: -511.673 where: short stacking energy: -207.204 Base-Backbone interact. energy: -0.375 local terms energy: -232.523260 where: bonds (distance) C4'-P energy: -55.756 bonds (distance) P-C4' energy: -49.027 flat angles C4'-P-C4' energy: -50.394 flat angles P-C4'-P energy: -32.964 tors. eta vs tors. theta energy: -44.382 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: 159 Temperature: 0.900000 Total energy: -1436.262117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.262117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.862117 (E_RNA) where: Base-Base interactions energy: -888.174 where: short stacking energy: -383.518 Base-Backbone interact. energy: -2.012 local terms energy: -387.675850 where: bonds (distance) C4'-P energy: -72.525 bonds (distance) P-C4' energy: -62.715 flat angles C4'-P-C4' energy: -82.200 flat angles P-C4'-P energy: -54.814 tors. eta vs tors. theta energy: -115.421 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: 2, replica: 3 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -1350.604661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.604661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.004661 (E_RNA) where: Base-Base interactions energy: -843.091 where: short stacking energy: -342.859 Base-Backbone interact. energy: -4.019 local terms energy: -346.895253 where: bonds (distance) C4'-P energy: -60.470 bonds (distance) P-C4' energy: -60.746 flat angles C4'-P-C4' energy: -75.868 flat angles P-C4'-P energy: -47.954 tors. eta vs tors. theta energy: -101.858 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: 4 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -1363.347927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.347927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.747927 (E_RNA) where: Base-Base interactions energy: -846.673 where: short stacking energy: -353.711 Base-Backbone interact. energy: -0.464 local terms energy: -359.610791 where: bonds (distance) C4'-P energy: -57.246 bonds (distance) P-C4' energy: -64.871 flat angles C4'-P-C4' energy: -76.513 flat angles P-C4'-P energy: -49.569 tors. eta vs tors. theta energy: -111.411 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -1263.593590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.593590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.993590 (E_RNA) where: Base-Base interactions energy: -754.445 where: short stacking energy: -332.009 Base-Backbone interact. energy: -0.264 local terms energy: -352.285045 where: bonds (distance) C4'-P energy: -63.872 bonds (distance) P-C4' energy: -67.976 flat angles C4'-P-C4' energy: -73.236 flat angles P-C4'-P energy: -52.424 tors. eta vs tors. theta energy: -94.777 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: 5, replica: 7 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -1144.997837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.997837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.597837 (E_RNA) where: Base-Base interactions energy: -662.859 where: short stacking energy: -270.337 Base-Backbone interact. energy: -2.169 local terms energy: -321.569313 where: bonds (distance) C4'-P energy: -58.153 bonds (distance) P-C4' energy: -65.655 flat angles C4'-P-C4' energy: -64.291 flat angles P-C4'-P energy: -55.100 tors. eta vs tors. theta energy: -78.371 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: 159 Temperature: 1.150000 Total energy: -1147.148187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.148187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.548187 (E_RNA) where: Base-Base interactions energy: -673.914 where: short stacking energy: -282.642 Base-Backbone interact. energy: -0.701 local terms energy: -315.933192 where: bonds (distance) C4'-P energy: -70.229 bonds (distance) P-C4' energy: -64.823 flat angles C4'-P-C4' energy: -67.243 flat angles P-C4'-P energy: -37.579 tors. eta vs tors. theta energy: -76.059 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: 1 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -1084.003955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.003955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.003955 (E_RNA) where: Base-Base interactions energy: -621.771 where: short stacking energy: -275.034 Base-Backbone interact. energy: -0.115 local terms energy: -309.118390 where: bonds (distance) C4'-P energy: -67.257 bonds (distance) P-C4' energy: -56.588 flat angles C4'-P-C4' energy: -68.452 flat angles P-C4'-P energy: -39.752 tors. eta vs tors. theta energy: -77.069 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: 6 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -942.346374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.346374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.546374 (E_RNA) where: Base-Base interactions energy: -541.249 where: short stacking energy: -240.391 Base-Backbone interact. energy: -1.232 local terms energy: -245.064518 where: bonds (distance) C4'-P energy: -50.138 bonds (distance) P-C4' energy: -58.165 flat angles C4'-P-C4' energy: -47.426 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -62.901 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: 8 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -921.644051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.644051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.844051 (E_RNA) where: Base-Base interactions energy: -500.557 where: short stacking energy: -215.662 Base-Backbone interact. energy: -1.458 local terms energy: -264.828730 where: bonds (distance) C4'-P energy: -63.140 bonds (distance) P-C4' energy: -49.410 flat angles C4'-P-C4' energy: -55.837 flat angles P-C4'-P energy: -38.891 tors. eta vs tors. theta energy: -57.551 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: 159 Temperature: 1.350000 Total energy: -913.485609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.485609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.485609 (E_RNA) where: Base-Base interactions energy: -501.564 where: short stacking energy: -208.724 Base-Backbone interact. energy: 2.104 local terms energy: -261.025950 where: bonds (distance) C4'-P energy: -52.016 bonds (distance) P-C4' energy: -59.106 flat angles C4'-P-C4' energy: -58.622 flat angles P-C4'-P energy: -32.912 tors. eta vs tors. theta energy: -58.370 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: 1, replica: 5 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1412.594223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.594223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.194223 (E_RNA) where: Base-Base interactions energy: -888.211 where: short stacking energy: -375.276 Base-Backbone interact. energy: -0.251 local terms energy: -365.732747 where: bonds (distance) C4'-P energy: -67.177 bonds (distance) P-C4' energy: -60.839 flat angles C4'-P-C4' energy: -76.505 flat angles P-C4'-P energy: -46.609 tors. eta vs tors. theta energy: -114.603 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: 2, replica: 3 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -1369.297677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.297677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.697677 (E_RNA) where: Base-Base interactions energy: -842.757 where: short stacking energy: -352.123 Base-Backbone interact. energy: -1.995 local terms energy: -367.945973 where: bonds (distance) C4'-P energy: -67.743 bonds (distance) P-C4' energy: -61.424 flat angles C4'-P-C4' energy: -77.954 flat angles P-C4'-P energy: -55.641 tors. eta vs tors. theta energy: -105.184 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: 4 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -1365.942897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.942897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.542897 (E_RNA) where: Base-Base interactions energy: -852.791 where: short stacking energy: -342.430 Base-Backbone interact. energy: -2.745 local terms energy: -352.006296 where: bonds (distance) C4'-P energy: -57.594 bonds (distance) P-C4' energy: -70.866 flat angles C4'-P-C4' energy: -73.648 flat angles P-C4'-P energy: -47.199 tors. eta vs tors. theta energy: -102.700 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: 2 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -1290.847654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.847654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.047654 (E_RNA) where: Base-Base interactions energy: -790.962 where: short stacking energy: -326.561 Base-Backbone interact. energy: -0.638 local terms energy: -344.447501 where: bonds (distance) C4'-P energy: -56.688 bonds (distance) P-C4' energy: -70.138 flat angles C4'-P-C4' energy: -74.885 flat angles P-C4'-P energy: -42.840 tors. eta vs tors. theta energy: -99.896 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: 10 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -1179.784612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.784612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.184612 (E_RNA) where: Base-Base interactions energy: -709.297 where: short stacking energy: -298.849 Base-Backbone interact. energy: -0.066 local terms energy: -313.821970 where: bonds (distance) C4'-P energy: -63.542 bonds (distance) P-C4' energy: -54.660 flat angles C4'-P-C4' energy: -70.292 flat angles P-C4'-P energy: -49.740 tors. eta vs tors. theta energy: -75.588 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: 7 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -1114.639395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.639395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.039395 (E_RNA) where: Base-Base interactions energy: -663.365 where: short stacking energy: -287.927 Base-Backbone interact. energy: -1.444 local terms energy: -293.230629 where: bonds (distance) C4'-P energy: -49.919 bonds (distance) P-C4' energy: -52.168 flat angles C4'-P-C4' energy: -77.968 flat angles P-C4'-P energy: -38.272 tors. eta vs tors. theta energy: -74.904 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: 1 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -1087.558649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.558649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.158649 (E_RNA) where: Base-Base interactions energy: -639.774 where: short stacking energy: -277.062 Base-Backbone interact. energy: -0.729 local terms energy: -288.655407 where: bonds (distance) C4'-P energy: -60.306 bonds (distance) P-C4' energy: -44.550 flat angles C4'-P-C4' energy: -69.409 flat angles P-C4'-P energy: -38.644 tors. eta vs tors. theta energy: -75.747 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: 6 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -947.800533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.800533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.400533 (E_RNA) where: Base-Base interactions energy: -522.946 where: short stacking energy: -225.095 Base-Backbone interact. energy: -0.105 local terms energy: -275.349469 where: bonds (distance) C4'-P energy: -61.355 bonds (distance) P-C4' energy: -50.932 flat angles C4'-P-C4' energy: -62.886 flat angles P-C4'-P energy: -43.808 tors. eta vs tors. theta energy: -56.369 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -923.873327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.873327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.673327 (E_RNA) where: Base-Base interactions energy: -519.040 where: short stacking energy: -217.255 Base-Backbone interact. energy: -1.831 local terms energy: -251.802060 where: bonds (distance) C4'-P energy: -60.031 bonds (distance) P-C4' energy: -50.090 flat angles C4'-P-C4' energy: -66.393 flat angles P-C4'-P energy: -31.256 tors. eta vs tors. theta energy: -44.032 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: 10, replica: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -917.594789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.594789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.394789 (E_RNA) where: Base-Base interactions energy: -519.786 where: short stacking energy: -222.791 Base-Backbone interact. energy: -0.948 local terms energy: -245.660449 where: bonds (distance) C4'-P energy: -50.730 bonds (distance) P-C4' energy: -53.676 flat angles C4'-P-C4' energy: -52.318 flat angles P-C4'-P energy: -43.592 tors. eta vs tors. theta energy: -45.345 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: 1, replica: 5 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1412.209823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.209823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.809823 (E_RNA) where: Base-Base interactions energy: -873.060 where: short stacking energy: -362.338 Base-Backbone interact. energy: -0.393 local terms energy: -380.357500 where: bonds (distance) C4'-P energy: -68.823 bonds (distance) P-C4' energy: -69.042 flat angles C4'-P-C4' energy: -83.553 flat angles P-C4'-P energy: -47.276 tors. eta vs tors. theta energy: -111.663 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: 2, replica: 4 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -1383.996759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.996759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.196759 (E_RNA) where: Base-Base interactions energy: -849.539 where: short stacking energy: -357.450 Base-Backbone interact. energy: -1.123 local terms energy: -378.534776 where: bonds (distance) C4'-P energy: -60.672 bonds (distance) P-C4' energy: -69.072 flat angles C4'-P-C4' energy: -77.447 flat angles P-C4'-P energy: -57.131 tors. eta vs tors. theta energy: -114.214 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: 3 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -1318.552244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.552244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.552244 (E_RNA) where: Base-Base interactions energy: -813.769 where: short stacking energy: -334.884 Base-Backbone interact. energy: -2.959 local terms energy: -348.823858 where: bonds (distance) C4'-P energy: -57.767 bonds (distance) P-C4' energy: -68.478 flat angles C4'-P-C4' energy: -71.921 flat angles P-C4'-P energy: -48.545 tors. eta vs tors. theta energy: -102.112 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: 2 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -1294.870051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.870051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.870051 (E_RNA) where: Base-Base interactions energy: -791.201 where: short stacking energy: -332.614 Base-Backbone interact. energy: -1.937 local terms energy: -348.732653 where: bonds (distance) C4'-P energy: -59.392 bonds (distance) P-C4' energy: -69.206 flat angles C4'-P-C4' energy: -74.562 flat angles P-C4'-P energy: -44.840 tors. eta vs tors. theta energy: -100.732 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: 161 Temperature: 1.100000 Total energy: -1118.318878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.318878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.918878 (E_RNA) where: Base-Base interactions energy: -665.195 where: short stacking energy: -274.020 Base-Backbone interact. energy: -1.127 local terms energy: -293.596259 where: bonds (distance) C4'-P energy: -53.416 bonds (distance) P-C4' energy: -54.031 flat angles C4'-P-C4' energy: -66.653 flat angles P-C4'-P energy: -42.373 tors. eta vs tors. theta energy: -77.124 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: 1 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -1090.094249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.094249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.694249 (E_RNA) where: Base-Base interactions energy: -616.297 where: short stacking energy: -268.266 Base-Backbone interact. energy: -1.987 local terms energy: -313.410519 where: bonds (distance) C4'-P energy: -64.562 bonds (distance) P-C4' energy: -66.854 flat angles C4'-P-C4' energy: -70.272 flat angles P-C4'-P energy: -42.064 tors. eta vs tors. theta energy: -69.659 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: 7 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -1081.619932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.619932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.819932 (E_RNA) where: Base-Base interactions energy: -636.584 where: short stacking energy: -267.560 Base-Backbone interact. energy: 3.177 local terms energy: -293.412983 where: bonds (distance) C4'-P energy: -55.717 bonds (distance) P-C4' energy: -52.283 flat angles C4'-P-C4' energy: -72.837 flat angles P-C4'-P energy: -48.465 tors. eta vs tors. theta energy: -64.111 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: 9 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -941.959186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.959186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.159186 (E_RNA) where: Base-Base interactions energy: -529.341 where: short stacking energy: -233.063 Base-Backbone interact. energy: 0.501 local terms energy: -258.318870 where: bonds (distance) C4'-P energy: -49.252 bonds (distance) P-C4' energy: -62.455 flat angles C4'-P-C4' energy: -62.431 flat angles P-C4'-P energy: -32.632 tors. eta vs tors. theta energy: -51.548 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: 6 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -907.797212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.797212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.997212 (E_RNA) where: Base-Base interactions energy: -514.272 where: short stacking energy: -217.248 Base-Backbone interact. energy: -1.710 local terms energy: -237.014871 where: bonds (distance) C4'-P energy: -52.599 bonds (distance) P-C4' energy: -57.530 flat angles C4'-P-C4' energy: -51.434 flat angles P-C4'-P energy: -29.827 tors. eta vs tors. theta energy: -45.624 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: 8 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -904.725007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.725007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.925007 (E_RNA) where: Base-Base interactions energy: -517.829 where: short stacking energy: -223.057 Base-Backbone interact. energy: 3.541 local terms energy: -235.636504 where: bonds (distance) C4'-P energy: -49.187 bonds (distance) P-C4' energy: -42.552 flat angles C4'-P-C4' energy: -59.310 flat angles P-C4'-P energy: -34.029 tors. eta vs tors. theta energy: -50.559 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: 162 Temperature: 0.900000 Total energy: -1418.516436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.516436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.116436 (E_RNA) where: Base-Base interactions energy: -888.912 where: short stacking energy: -367.004 Base-Backbone interact. energy: -1.068 local terms energy: -370.136575 where: bonds (distance) C4'-P energy: -71.000 bonds (distance) P-C4' energy: -64.844 flat angles C4'-P-C4' energy: -76.699 flat angles P-C4'-P energy: -54.128 tors. eta vs tors. theta energy: -103.465 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: 2, replica: 4 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -1387.727232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.727232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.327232 (E_RNA) where: Base-Base interactions energy: -855.356 where: short stacking energy: -361.428 Base-Backbone interact. energy: -1.608 local terms energy: -372.362642 where: bonds (distance) C4'-P energy: -67.195 bonds (distance) P-C4' energy: -68.975 flat angles C4'-P-C4' energy: -75.438 flat angles P-C4'-P energy: -51.247 tors. eta vs tors. theta energy: -109.508 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: 3, replica: 2 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -1307.927253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.927253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.527253 (E_RNA) where: Base-Base interactions energy: -796.033 where: short stacking energy: -340.091 Base-Backbone interact. energy: -1.696 local terms energy: -351.798934 where: bonds (distance) C4'-P energy: -68.211 bonds (distance) P-C4' energy: -65.340 flat angles C4'-P-C4' energy: -72.012 flat angles P-C4'-P energy: -45.563 tors. eta vs tors. theta energy: -100.673 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: 3 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -1279.478208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.478208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.678208 (E_RNA) where: Base-Base interactions energy: -787.477 where: short stacking energy: -321.562 Base-Backbone interact. energy: 0.209 local terms energy: -337.409429 where: bonds (distance) C4'-P energy: -64.807 bonds (distance) P-C4' energy: -56.962 flat angles C4'-P-C4' energy: -71.260 flat angles P-C4'-P energy: -46.192 tors. eta vs tors. theta energy: -98.188 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: 10 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -1170.874121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.874121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.874121 (E_RNA) where: Base-Base interactions energy: -689.978 where: short stacking energy: -293.067 Base-Backbone interact. energy: 1.071 local terms energy: -328.967468 where: bonds (distance) C4'-P energy: -63.627 bonds (distance) P-C4' energy: -58.769 flat angles C4'-P-C4' energy: -74.163 flat angles P-C4'-P energy: -45.316 tors. eta vs tors. theta energy: -87.092 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: 1 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -1094.683838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.683838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.283838 (E_RNA) where: Base-Base interactions energy: -621.090 where: short stacking energy: -256.302 Base-Backbone interact. energy: -0.182 local terms energy: -315.011776 where: bonds (distance) C4'-P energy: -52.239 bonds (distance) P-C4' energy: -71.555 flat angles C4'-P-C4' energy: -70.956 flat angles P-C4'-P energy: -51.452 tors. eta vs tors. theta energy: -68.811 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: 7 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -1062.481222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.481222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.681222 (E_RNA) where: Base-Base interactions energy: -612.933 where: short stacking energy: -258.189 Base-Backbone interact. energy: 0.273 local terms energy: -295.021817 where: bonds (distance) C4'-P energy: -52.168 bonds (distance) P-C4' energy: -57.460 flat angles C4'-P-C4' energy: -70.353 flat angles P-C4'-P energy: -38.957 tors. eta vs tors. theta energy: -76.085 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: 9 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -963.654303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.654303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.054303 (E_RNA) where: Base-Base interactions energy: -545.230 where: short stacking energy: -230.655 Base-Backbone interact. energy: -1.769 local terms energy: -260.055292 where: bonds (distance) C4'-P energy: -55.535 bonds (distance) P-C4' energy: -50.561 flat angles C4'-P-C4' energy: -56.961 flat angles P-C4'-P energy: -44.243 tors. eta vs tors. theta energy: -52.755 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: 8 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -953.876115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.876115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.276115 (E_RNA) where: Base-Base interactions energy: -526.701 where: short stacking energy: -218.317 Base-Backbone interact. energy: -1.015 local terms energy: -269.560452 where: bonds (distance) C4'-P energy: -54.481 bonds (distance) P-C4' energy: -57.306 flat angles C4'-P-C4' energy: -66.519 flat angles P-C4'-P energy: -35.864 tors. eta vs tors. theta energy: -55.390 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: 6 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -914.030143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.030143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.830143 (E_RNA) where: Base-Base interactions energy: -517.837 where: short stacking energy: -213.977 Base-Backbone interact. energy: -1.610 local terms energy: -243.383155 where: bonds (distance) C4'-P energy: -41.486 bonds (distance) P-C4' energy: -68.252 flat angles C4'-P-C4' energy: -59.616 flat angles P-C4'-P energy: -32.121 tors. eta vs tors. theta energy: -41.909 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: 1, replica: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1425.400962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.400962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.600962 (E_RNA) where: Base-Base interactions energy: -871.651 where: short stacking energy: -366.171 Base-Backbone interact. energy: -0.694 local terms energy: -398.256784 where: bonds (distance) C4'-P energy: -63.245 bonds (distance) P-C4' energy: -77.408 flat angles C4'-P-C4' energy: -89.000 flat angles P-C4'-P energy: -55.911 tors. eta vs tors. theta energy: -112.692 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: 2, replica: 4 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -1385.934681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.934681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.534681 (E_RNA) where: Base-Base interactions energy: -854.818 where: short stacking energy: -382.079 Base-Backbone interact. energy: -0.248 local terms energy: -372.467881 where: bonds (distance) C4'-P energy: -68.343 bonds (distance) P-C4' energy: -71.576 flat angles C4'-P-C4' energy: -75.491 flat angles P-C4'-P energy: -47.628 tors. eta vs tors. theta energy: -109.430 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: 3, replica: 2 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -1301.889520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.889520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.089520 (E_RNA) where: Base-Base interactions energy: -787.020 where: short stacking energy: -337.552 Base-Backbone interact. energy: -0.611 local terms energy: -359.457949 where: bonds (distance) C4'-P energy: -60.288 bonds (distance) P-C4' energy: -64.747 flat angles C4'-P-C4' energy: -80.258 flat angles P-C4'-P energy: -51.376 tors. eta vs tors. theta energy: -102.788 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: 3 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -1287.062748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.062748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.462748 (E_RNA) where: Base-Base interactions energy: -796.117 where: short stacking energy: -330.859 Base-Backbone interact. energy: -1.238 local terms energy: -333.107685 where: bonds (distance) C4'-P energy: -62.136 bonds (distance) P-C4' energy: -59.212 flat angles C4'-P-C4' energy: -72.402 flat angles P-C4'-P energy: -47.523 tors. eta vs tors. theta energy: -91.834 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: 10 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -1147.166320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.166320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.766320 (E_RNA) where: Base-Base interactions energy: -668.863 where: short stacking energy: -288.962 Base-Backbone interact. energy: -0.913 local terms energy: -318.990227 where: bonds (distance) C4'-P energy: -65.262 bonds (distance) P-C4' energy: -60.411 flat angles C4'-P-C4' energy: -70.218 flat angles P-C4'-P energy: -40.828 tors. eta vs tors. theta energy: -82.271 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: 1 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -1101.723184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.723184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.323184 (E_RNA) where: Base-Base interactions energy: -646.552 where: short stacking energy: -273.875 Base-Backbone interact. energy: -0.583 local terms energy: -296.188299 where: bonds (distance) C4'-P energy: -63.652 bonds (distance) P-C4' energy: -55.482 flat angles C4'-P-C4' energy: -74.307 flat angles P-C4'-P energy: -33.247 tors. eta vs tors. theta energy: -69.501 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: 7 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -1096.558578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.558578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.958578 (E_RNA) where: Base-Base interactions energy: -631.169 where: short stacking energy: -252.794 Base-Backbone interact. energy: -2.288 local terms energy: -306.502223 where: bonds (distance) C4'-P energy: -52.151 bonds (distance) P-C4' energy: -61.131 flat angles C4'-P-C4' energy: -71.127 flat angles P-C4'-P energy: -46.002 tors. eta vs tors. theta energy: -76.092 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: 163 Temperature: 1.250000 Total energy: -972.649617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.649617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.049617 (E_RNA) where: Base-Base interactions energy: -542.919 where: short stacking energy: -248.392 Base-Backbone interact. energy: -0.578 local terms energy: -272.552174 where: bonds (distance) C4'-P energy: -52.963 bonds (distance) P-C4' energy: -55.986 flat angles C4'-P-C4' energy: -61.839 flat angles P-C4'-P energy: -32.144 tors. eta vs tors. theta energy: -69.621 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: 8 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -944.252977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.252977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.452977 (E_RNA) where: Base-Base interactions energy: -520.878 where: short stacking energy: -202.850 Base-Backbone interact. energy: -1.321 local terms energy: -267.253471 where: bonds (distance) C4'-P energy: -65.561 bonds (distance) P-C4' energy: -58.220 flat angles C4'-P-C4' energy: -56.430 flat angles P-C4'-P energy: -37.698 tors. eta vs tors. theta energy: -49.345 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: 6 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -932.733103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.733103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.933103 (E_RNA) where: Base-Base interactions energy: -519.452 where: short stacking energy: -228.933 Base-Backbone interact. energy: 1.994 local terms energy: -260.474659 where: bonds (distance) C4'-P energy: -56.953 bonds (distance) P-C4' energy: -59.035 flat angles C4'-P-C4' energy: -54.400 flat angles P-C4'-P energy: -36.706 tors. eta vs tors. theta energy: -53.381 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: 4 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1409.269067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.269067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.869067 (E_RNA) where: Base-Base interactions energy: -843.450 where: short stacking energy: -361.518 Base-Backbone interact. energy: -2.364 local terms energy: -405.054408 where: bonds (distance) C4'-P energy: -66.606 bonds (distance) P-C4' energy: -78.194 flat angles C4'-P-C4' energy: -86.353 flat angles P-C4'-P energy: -59.315 tors. eta vs tors. theta energy: -114.586 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: 2, replica: 5 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -1408.779428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.779428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.379428 (E_RNA) where: Base-Base interactions energy: -882.274 where: short stacking energy: -354.545 Base-Backbone interact. energy: -1.979 local terms energy: -366.126337 where: bonds (distance) C4'-P energy: -64.640 bonds (distance) P-C4' energy: -62.062 flat angles C4'-P-C4' energy: -84.644 flat angles P-C4'-P energy: -50.007 tors. eta vs tors. theta energy: -104.772 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: 3, replica: 2 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -1313.397805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.397805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.797805 (E_RNA) where: Base-Base interactions energy: -786.290 where: short stacking energy: -342.853 Base-Backbone interact. energy: -0.569 local terms energy: -369.939161 where: bonds (distance) C4'-P energy: -60.814 bonds (distance) P-C4' energy: -76.622 flat angles C4'-P-C4' energy: -71.159 flat angles P-C4'-P energy: -57.771 tors. eta vs tors. theta energy: -103.573 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: 3 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -1303.684418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.684418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.684418 (E_RNA) where: Base-Base interactions energy: -821.695 where: short stacking energy: -327.228 Base-Backbone interact. energy: -1.785 local terms energy: -327.204099 where: bonds (distance) C4'-P energy: -51.886 bonds (distance) P-C4' energy: -65.145 flat angles C4'-P-C4' energy: -64.202 flat angles P-C4'-P energy: -41.117 tors. eta vs tors. theta energy: -104.854 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: 164 Temperature: 1.100000 Total energy: -1145.912299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.912299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.912299 (E_RNA) where: Base-Base interactions energy: -666.125 where: short stacking energy: -294.094 Base-Backbone interact. energy: -3.090 local terms energy: -323.697061 where: bonds (distance) C4'-P energy: -56.997 bonds (distance) P-C4' energy: -70.148 flat angles C4'-P-C4' energy: -65.018 flat angles P-C4'-P energy: -43.199 tors. eta vs tors. theta energy: -88.336 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: 1 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -1107.640053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.640053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.040053 (E_RNA) where: Base-Base interactions energy: -625.070 where: short stacking energy: -286.872 Base-Backbone interact. energy: 0.205 local terms energy: -326.175715 where: bonds (distance) C4'-P energy: -66.472 bonds (distance) P-C4' energy: -61.296 flat angles C4'-P-C4' energy: -71.318 flat angles P-C4'-P energy: -43.009 tors. eta vs tors. theta energy: -84.081 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: 164 Temperature: 1.200000 Total energy: -1113.498383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.498383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.498383 (E_RNA) where: Base-Base interactions energy: -649.361 where: short stacking energy: -280.267 Base-Backbone interact. energy: 0.194 local terms energy: -311.331557 where: bonds (distance) C4'-P energy: -55.255 bonds (distance) P-C4' energy: -73.584 flat angles C4'-P-C4' energy: -59.921 flat angles P-C4'-P energy: -40.334 tors. eta vs tors. theta energy: -82.237 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: 9 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -969.518557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.518557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.118557 (E_RNA) where: Base-Base interactions energy: -561.599 where: short stacking energy: -249.080 Base-Backbone interact. energy: -1.024 local terms energy: -248.495061 where: bonds (distance) C4'-P energy: -60.879 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -55.219 flat angles P-C4'-P energy: -38.866 tors. eta vs tors. theta energy: -63.062 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: 9, replica: 8 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -960.217781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.217781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.617781 (E_RNA) where: Base-Base interactions energy: -530.097 where: short stacking energy: -219.201 Base-Backbone interact. energy: -1.285 local terms energy: -272.235438 where: bonds (distance) C4'-P energy: -57.704 bonds (distance) P-C4' energy: -64.474 flat angles C4'-P-C4' energy: -67.992 flat angles P-C4'-P energy: -29.419 tors. eta vs tors. theta energy: -52.647 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: 6 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -897.481586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.481586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.881586 (E_RNA) where: Base-Base interactions energy: -462.148 where: short stacking energy: -193.008 Base-Backbone interact. energy: -1.505 local terms energy: -277.228260 where: bonds (distance) C4'-P energy: -59.911 bonds (distance) P-C4' energy: -66.955 flat angles C4'-P-C4' energy: -55.269 flat angles P-C4'-P energy: -48.456 tors. eta vs tors. theta energy: -46.638 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: 1, replica: 4 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1422.799169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.799169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.199169 (E_RNA) where: Base-Base interactions energy: -869.480 where: short stacking energy: -358.381 Base-Backbone interact. energy: 1.187 local terms energy: -397.905860 where: bonds (distance) C4'-P energy: -64.591 bonds (distance) P-C4' energy: -74.856 flat angles C4'-P-C4' energy: -80.024 flat angles P-C4'-P energy: -68.039 tors. eta vs tors. theta energy: -110.396 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: 2, replica: 5 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -1393.964546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.964546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.564546 (E_RNA) where: Base-Base interactions energy: -876.373 where: short stacking energy: -365.309 Base-Backbone interact. energy: 0.600 local terms energy: -359.791603 where: bonds (distance) C4'-P energy: -49.606 bonds (distance) P-C4' energy: -67.203 flat angles C4'-P-C4' energy: -73.668 flat angles P-C4'-P energy: -54.498 tors. eta vs tors. theta energy: -114.818 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: 3, replica: 2 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -1338.932838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.932838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.132838 (E_RNA) where: Base-Base interactions energy: -805.357 where: short stacking energy: -351.991 Base-Backbone interact. energy: -0.959 local terms energy: -377.817200 where: bonds (distance) C4'-P energy: -69.136 bonds (distance) P-C4' energy: -70.628 flat angles C4'-P-C4' energy: -78.558 flat angles P-C4'-P energy: -49.279 tors. eta vs tors. theta energy: -110.216 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: 4, replica: 3 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -1302.155880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.155880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.355880 (E_RNA) where: Base-Base interactions energy: -795.405 where: short stacking energy: -330.765 Base-Backbone interact. energy: -2.811 local terms energy: -349.139999 where: bonds (distance) C4'-P energy: -60.173 bonds (distance) P-C4' energy: -64.853 flat angles C4'-P-C4' energy: -75.372 flat angles P-C4'-P energy: -47.540 tors. eta vs tors. theta energy: -101.202 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: 10 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -1141.272709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.272709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.672709 (E_RNA) where: Base-Base interactions energy: -668.685 where: short stacking energy: -300.343 Base-Backbone interact. energy: -0.120 local terms energy: -315.868510 where: bonds (distance) C4'-P energy: -64.874 bonds (distance) P-C4' energy: -54.298 flat angles C4'-P-C4' energy: -67.798 flat angles P-C4'-P energy: -50.609 tors. eta vs tors. theta energy: -78.290 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: 7 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -1159.096358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.096358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.296358 (E_RNA) where: Base-Base interactions energy: -689.324 where: short stacking energy: -289.409 Base-Backbone interact. energy: -1.113 local terms energy: -313.859796 where: bonds (distance) C4'-P energy: -55.332 bonds (distance) P-C4' energy: -60.637 flat angles C4'-P-C4' energy: -67.499 flat angles P-C4'-P energy: -43.704 tors. eta vs tors. theta energy: -86.688 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: 1 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -1089.612240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.612240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.812240 (E_RNA) where: Base-Base interactions energy: -630.625 where: short stacking energy: -278.096 Base-Backbone interact. energy: 1.521 local terms energy: -305.708152 where: bonds (distance) C4'-P energy: -53.431 bonds (distance) P-C4' energy: -65.412 flat angles C4'-P-C4' energy: -63.257 flat angles P-C4'-P energy: -44.439 tors. eta vs tors. theta energy: -79.169 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: 8 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -976.210157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.210157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.210157 (E_RNA) where: Base-Base interactions energy: -558.897 where: short stacking energy: -236.224 Base-Backbone interact. energy: 0.499 local terms energy: -264.812028 where: bonds (distance) C4'-P energy: -53.155 bonds (distance) P-C4' energy: -53.476 flat angles C4'-P-C4' energy: -61.741 flat angles P-C4'-P energy: -37.545 tors. eta vs tors. theta energy: -58.895 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: 9 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -951.624465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.624465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.024465 (E_RNA) where: Base-Base interactions energy: -521.645 where: short stacking energy: -234.813 Base-Backbone interact. energy: -1.066 local terms energy: -272.313031 where: bonds (distance) C4'-P energy: -60.478 bonds (distance) P-C4' energy: -62.703 flat angles C4'-P-C4' energy: -57.680 flat angles P-C4'-P energy: -29.407 tors. eta vs tors. theta energy: -62.045 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: 6 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -898.639911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.639911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.439911 (E_RNA) where: Base-Base interactions energy: -486.406 where: short stacking energy: -207.958 Base-Backbone interact. energy: -1.348 local terms energy: -259.686262 where: bonds (distance) C4'-P energy: -56.211 bonds (distance) P-C4' energy: -55.799 flat angles C4'-P-C4' energy: -49.447 flat angles P-C4'-P energy: -41.789 tors. eta vs tors. theta energy: -56.441 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: 1, replica: 5 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1420.544834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.544834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.144834 (E_RNA) where: Base-Base interactions energy: -895.485 where: short stacking energy: -360.360 Base-Backbone interact. energy: -1.485 local terms energy: -365.175068 where: bonds (distance) C4'-P energy: -71.061 bonds (distance) P-C4' energy: -60.844 flat angles C4'-P-C4' energy: -80.059 flat angles P-C4'-P energy: -42.666 tors. eta vs tors. theta energy: -110.546 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: 2, replica: 4 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -1392.089107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.089107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.489107 (E_RNA) where: Base-Base interactions energy: -867.886 where: short stacking energy: -358.471 Base-Backbone interact. energy: 0.342 local terms energy: -367.944590 where: bonds (distance) C4'-P energy: -70.297 bonds (distance) P-C4' energy: -67.522 flat angles C4'-P-C4' energy: -72.573 flat angles P-C4'-P energy: -50.837 tors. eta vs tors. theta energy: -106.716 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: 3 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -1331.808552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.808552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.408552 (E_RNA) where: Base-Base interactions energy: -815.987 where: short stacking energy: -347.018 Base-Backbone interact. energy: -1.430 local terms energy: -355.991901 where: bonds (distance) C4'-P energy: -60.286 bonds (distance) P-C4' energy: -69.424 flat angles C4'-P-C4' energy: -75.616 flat angles P-C4'-P energy: -50.385 tors. eta vs tors. theta energy: -100.280 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: 2 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -1289.793349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.793349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.393349 (E_RNA) where: Base-Base interactions energy: -770.314 where: short stacking energy: -325.526 Base-Backbone interact. energy: -0.746 local terms energy: -360.333534 where: bonds (distance) C4'-P energy: -62.496 bonds (distance) P-C4' energy: -72.855 flat angles C4'-P-C4' energy: -78.554 flat angles P-C4'-P energy: -42.826 tors. eta vs tors. theta energy: -103.602 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: 10 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -1125.478911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.478911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.678911 (E_RNA) where: Base-Base interactions energy: -663.968 where: short stacking energy: -291.019 Base-Backbone interact. energy: -1.785 local terms energy: -304.925797 where: bonds (distance) C4'-P energy: -58.823 bonds (distance) P-C4' energy: -64.974 flat angles C4'-P-C4' energy: -62.166 flat angles P-C4'-P energy: -44.948 tors. eta vs tors. theta energy: -74.015 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: 166 Temperature: 1.150000 Total energy: -1205.082185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.082185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.482185 (E_RNA) where: Base-Base interactions energy: -742.111 where: short stacking energy: -301.398 Base-Backbone interact. energy: -1.639 local terms energy: -304.731890 where: bonds (distance) C4'-P energy: -52.277 bonds (distance) P-C4' energy: -63.283 flat angles C4'-P-C4' energy: -61.711 flat angles P-C4'-P energy: -43.683 tors. eta vs tors. theta energy: -83.778 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: 1 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -1076.360740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.360740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.560740 (E_RNA) where: Base-Base interactions energy: -615.931 where: short stacking energy: -265.444 Base-Backbone interact. energy: -1.212 local terms energy: -304.418387 where: bonds (distance) C4'-P energy: -51.773 bonds (distance) P-C4' energy: -72.889 flat angles C4'-P-C4' energy: -66.209 flat angles P-C4'-P energy: -39.336 tors. eta vs tors. theta energy: -74.211 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: 8 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -940.903135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.903135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.103135 (E_RNA) where: Base-Base interactions energy: -514.011 where: short stacking energy: -223.962 Base-Backbone interact. energy: 2.451 local terms energy: -274.543372 where: bonds (distance) C4'-P energy: -54.255 bonds (distance) P-C4' energy: -53.119 flat angles C4'-P-C4' energy: -61.108 flat angles P-C4'-P energy: -51.133 tors. eta vs tors. theta energy: -54.927 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: 9 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -938.074196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.074196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.074196 (E_RNA) where: Base-Base interactions energy: -533.349 where: short stacking energy: -224.936 Base-Backbone interact. energy: -1.503 local terms energy: -250.222478 where: bonds (distance) C4'-P energy: -48.376 bonds (distance) P-C4' energy: -53.010 flat angles C4'-P-C4' energy: -56.453 flat angles P-C4'-P energy: -38.517 tors. eta vs tors. theta energy: -53.867 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: 6 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -899.245459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.245459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.845459 (E_RNA) where: Base-Base interactions energy: -498.784 where: short stacking energy: -210.429 Base-Backbone interact. energy: 1.463 local terms energy: -243.524914 where: bonds (distance) C4'-P energy: -47.334 bonds (distance) P-C4' energy: -57.046 flat angles C4'-P-C4' energy: -68.058 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -47.253 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: 5 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1430.559615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.559615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.159615 (E_RNA) where: Base-Base interactions energy: -895.286 where: short stacking energy: -363.579 Base-Backbone interact. energy: -1.567 local terms energy: -375.307432 where: bonds (distance) C4'-P energy: -65.272 bonds (distance) P-C4' energy: -60.319 flat angles C4'-P-C4' energy: -79.604 flat angles P-C4'-P energy: -55.129 tors. eta vs tors. theta energy: -114.984 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: 2, replica: 4 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -1411.466468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.466468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.066468 (E_RNA) where: Base-Base interactions energy: -878.807 where: short stacking energy: -359.800 Base-Backbone interact. energy: -1.292 local terms energy: -372.968103 where: bonds (distance) C4'-P energy: -70.644 bonds (distance) P-C4' energy: -71.509 flat angles C4'-P-C4' energy: -73.916 flat angles P-C4'-P energy: -49.255 tors. eta vs tors. theta energy: -107.643 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: 3, replica: 3 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -1346.097152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.097152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.897152 (E_RNA) where: Base-Base interactions energy: -826.691 where: short stacking energy: -347.889 Base-Backbone interact. energy: -1.404 local terms energy: -366.802313 where: bonds (distance) C4'-P energy: -71.099 bonds (distance) P-C4' energy: -70.694 flat angles C4'-P-C4' energy: -70.221 flat angles P-C4'-P energy: -51.900 tors. eta vs tors. theta energy: -102.888 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: 167 Temperature: 1.050000 Total energy: -1322.683541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.683541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.083541 (E_RNA) where: Base-Base interactions energy: -791.118 where: short stacking energy: -348.951 Base-Backbone interact. energy: -1.000 local terms energy: -373.964866 where: bonds (distance) C4'-P energy: -64.580 bonds (distance) P-C4' energy: -60.209 flat angles C4'-P-C4' energy: -79.540 flat angles P-C4'-P energy: -61.236 tors. eta vs tors. theta energy: -108.399 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: 10 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -1147.507571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.507571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.707571 (E_RNA) where: Base-Base interactions energy: -669.623 where: short stacking energy: -300.907 Base-Backbone interact. energy: -1.534 local terms energy: -321.550462 where: bonds (distance) C4'-P energy: -65.718 bonds (distance) P-C4' energy: -63.893 flat angles C4'-P-C4' energy: -66.780 flat angles P-C4'-P energy: -42.254 tors. eta vs tors. theta energy: -82.906 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: 167 Temperature: 1.150000 Total energy: -1225.311081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.311081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.511081 (E_RNA) where: Base-Base interactions energy: -758.342 where: short stacking energy: -323.687 Base-Backbone interact. energy: -0.363 local terms energy: -311.806844 where: bonds (distance) C4'-P energy: -46.517 bonds (distance) P-C4' energy: -57.009 flat angles C4'-P-C4' energy: -64.197 flat angles P-C4'-P energy: -52.506 tors. eta vs tors. theta energy: -91.577 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: 1 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -1057.759102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.759102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.759102 (E_RNA) where: Base-Base interactions energy: -611.811 where: short stacking energy: -254.603 Base-Backbone interact. energy: 2.226 local terms energy: -295.174386 where: bonds (distance) C4'-P energy: -59.261 bonds (distance) P-C4' energy: -56.014 flat angles C4'-P-C4' energy: -66.594 flat angles P-C4'-P energy: -46.768 tors. eta vs tors. theta energy: -66.538 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: 8 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -955.062963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.062963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.262963 (E_RNA) where: Base-Base interactions energy: -536.204 where: short stacking energy: -234.958 Base-Backbone interact. energy: -1.740 local terms energy: -262.318309 where: bonds (distance) C4'-P energy: -46.057 bonds (distance) P-C4' energy: -56.614 flat angles C4'-P-C4' energy: -62.752 flat angles P-C4'-P energy: -37.234 tors. eta vs tors. theta energy: -59.662 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: 9 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -967.227653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.227653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.427653 (E_RNA) where: Base-Base interactions energy: -550.390 where: short stacking energy: -241.466 Base-Backbone interact. energy: 2.396 local terms energy: -264.434020 where: bonds (distance) C4'-P energy: -45.369 bonds (distance) P-C4' energy: -60.899 flat angles C4'-P-C4' energy: -57.738 flat angles P-C4'-P energy: -38.874 tors. eta vs tors. theta energy: -61.554 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: 6 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -883.566087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.566087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.966087 (E_RNA) where: Base-Base interactions energy: -486.544 where: short stacking energy: -186.693 Base-Backbone interact. energy: 2.201 local terms energy: -242.622775 where: bonds (distance) C4'-P energy: -43.650 bonds (distance) P-C4' energy: -49.296 flat angles C4'-P-C4' energy: -58.320 flat angles P-C4'-P energy: -32.235 tors. eta vs tors. theta energy: -59.122 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: 5 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1419.956897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.956897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.556897 (E_RNA) where: Base-Base interactions energy: -888.488 where: short stacking energy: -367.870 Base-Backbone interact. energy: 0.237 local terms energy: -373.305388 where: bonds (distance) C4'-P energy: -63.035 bonds (distance) P-C4' energy: -65.253 flat angles C4'-P-C4' energy: -79.436 flat angles P-C4'-P energy: -57.852 tors. eta vs tors. theta energy: -107.729 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: 2, replica: 4 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -1390.967705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.967705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.367705 (E_RNA) where: Base-Base interactions energy: -854.661 where: short stacking energy: -363.703 Base-Backbone interact. energy: -2.379 local terms energy: -377.327872 where: bonds (distance) C4'-P energy: -68.281 bonds (distance) P-C4' energy: -61.506 flat angles C4'-P-C4' energy: -80.697 flat angles P-C4'-P energy: -52.207 tors. eta vs tors. theta energy: -114.637 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: 168 Temperature: 1.000000 Total energy: -1335.828152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.828152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.228152 (E_RNA) where: Base-Base interactions energy: -809.860 where: short stacking energy: -345.995 Base-Backbone interact. energy: -0.909 local terms energy: -368.459140 where: bonds (distance) C4'-P energy: -61.032 bonds (distance) P-C4' energy: -67.598 flat angles C4'-P-C4' energy: -69.428 flat angles P-C4'-P energy: -54.425 tors. eta vs tors. theta energy: -115.976 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: 3 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -1322.033921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.033921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.633921 (E_RNA) where: Base-Base interactions energy: -809.266 where: short stacking energy: -326.447 Base-Backbone interact. energy: -3.993 local terms energy: -350.374968 where: bonds (distance) C4'-P energy: -56.082 bonds (distance) P-C4' energy: -64.526 flat angles C4'-P-C4' energy: -74.642 flat angles P-C4'-P energy: -45.168 tors. eta vs tors. theta energy: -109.956 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: 168 Temperature: 1.100000 Total energy: -1234.853446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.853446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.253446 (E_RNA) where: Base-Base interactions energy: -736.059 where: short stacking energy: -307.353 Base-Backbone interact. energy: -0.424 local terms energy: -341.770653 where: bonds (distance) C4'-P energy: -61.084 bonds (distance) P-C4' energy: -67.727 flat angles C4'-P-C4' energy: -62.232 flat angles P-C4'-P energy: -53.591 tors. eta vs tors. theta energy: -97.136 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: 168 Temperature: 1.150000 Total energy: -1127.657394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.657394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.257394 (E_RNA) where: Base-Base interactions energy: -651.697 where: short stacking energy: -290.016 Base-Backbone interact. energy: -0.489 local terms energy: -317.071764 where: bonds (distance) C4'-P energy: -53.515 bonds (distance) P-C4' energy: -55.966 flat angles C4'-P-C4' energy: -73.239 flat angles P-C4'-P energy: -47.825 tors. eta vs tors. theta energy: -86.526 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: 1 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -1076.655990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.655990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.655990 (E_RNA) where: Base-Base interactions energy: -626.703 where: short stacking energy: -280.168 Base-Backbone interact. energy: -0.595 local terms energy: -296.358571 where: bonds (distance) C4'-P energy: -61.270 bonds (distance) P-C4' energy: -50.074 flat angles C4'-P-C4' energy: -73.901 flat angles P-C4'-P energy: -38.330 tors. eta vs tors. theta energy: -72.783 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: 8 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -961.334350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.334350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.934350 (E_RNA) where: Base-Base interactions energy: -546.891 where: short stacking energy: -227.584 Base-Backbone interact. energy: -1.032 local terms energy: -255.010580 where: bonds (distance) C4'-P energy: -52.268 bonds (distance) P-C4' energy: -61.242 flat angles C4'-P-C4' energy: -57.136 flat angles P-C4'-P energy: -36.370 tors. eta vs tors. theta energy: -47.994 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: 9, replica: 6 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -903.957394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.957394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.157394 (E_RNA) where: Base-Base interactions energy: -508.931 where: short stacking energy: -206.459 Base-Backbone interact. energy: -2.376 local terms energy: -237.850016 where: bonds (distance) C4'-P energy: -47.181 bonds (distance) P-C4' energy: -45.999 flat angles C4'-P-C4' energy: -60.421 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -59.911 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: 10, replica: 9 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -920.913889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.913889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.313889 (E_RNA) where: Base-Base interactions energy: -513.672 where: short stacking energy: -212.858 Base-Backbone interact. energy: 0.226 local terms energy: -250.867720 where: bonds (distance) C4'-P energy: -62.000 bonds (distance) P-C4' energy: -58.179 flat angles C4'-P-C4' energy: -50.701 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -55.055 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: 5 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1427.218580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.218580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.618580 (E_RNA) where: Base-Base interactions energy: -894.309 where: short stacking energy: -380.622 Base-Backbone interact. energy: -0.205 local terms energy: -376.105286 where: bonds (distance) C4'-P energy: -68.559 bonds (distance) P-C4' energy: -71.260 flat angles C4'-P-C4' energy: -73.973 flat angles P-C4'-P energy: -53.697 tors. eta vs tors. theta energy: -108.617 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: 2, replica: 4 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -1401.876068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.876068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.476068 (E_RNA) where: Base-Base interactions energy: -857.530 where: short stacking energy: -344.141 Base-Backbone interact. energy: -0.461 local terms energy: -385.485723 where: bonds (distance) C4'-P energy: -68.827 bonds (distance) P-C4' energy: -69.934 flat angles C4'-P-C4' energy: -81.517 flat angles P-C4'-P energy: -52.636 tors. eta vs tors. theta energy: -112.573 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: 3, replica: 2 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -1333.703464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.703464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.303464 (E_RNA) where: Base-Base interactions energy: -801.100 where: short stacking energy: -370.501 Base-Backbone interact. energy: -1.311 local terms energy: -372.893289 where: bonds (distance) C4'-P energy: -58.424 bonds (distance) P-C4' energy: -62.345 flat angles C4'-P-C4' energy: -82.219 flat angles P-C4'-P energy: -53.659 tors. eta vs tors. theta energy: -116.246 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: 3 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -1299.362067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.362067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.762067 (E_RNA) where: Base-Base interactions energy: -804.279 where: short stacking energy: -334.930 Base-Backbone interact. energy: 1.341 local terms energy: -339.824430 where: bonds (distance) C4'-P energy: -67.323 bonds (distance) P-C4' energy: -62.327 flat angles C4'-P-C4' energy: -74.770 flat angles P-C4'-P energy: -42.337 tors. eta vs tors. theta energy: -93.068 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: 7 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -1240.967472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.967472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.167472 (E_RNA) where: Base-Base interactions energy: -762.086 where: short stacking energy: -312.972 Base-Backbone interact. energy: -1.597 local terms energy: -322.484110 where: bonds (distance) C4'-P energy: -70.155 bonds (distance) P-C4' energy: -56.366 flat angles C4'-P-C4' energy: -65.915 flat angles P-C4'-P energy: -47.327 tors. eta vs tors. theta energy: -82.721 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: 169 Temperature: 1.150000 Total energy: -1148.231760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.231760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.831760 (E_RNA) where: Base-Base interactions energy: -675.677 where: short stacking energy: -284.068 Base-Backbone interact. energy: 0.706 local terms energy: -314.860453 where: bonds (distance) C4'-P energy: -52.605 bonds (distance) P-C4' energy: -60.219 flat angles C4'-P-C4' energy: -74.673 flat angles P-C4'-P energy: -45.726 tors. eta vs tors. theta energy: -81.636 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: 1 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -1069.057170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.057170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.657170 (E_RNA) where: Base-Base interactions energy: -603.492 where: short stacking energy: -267.178 Base-Backbone interact. energy: -0.908 local terms energy: -306.257562 where: bonds (distance) C4'-P energy: -50.882 bonds (distance) P-C4' energy: -67.902 flat angles C4'-P-C4' energy: -72.638 flat angles P-C4'-P energy: -47.843 tors. eta vs tors. theta energy: -66.993 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: 8 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -1000.161686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.161686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.561686 (E_RNA) where: Base-Base interactions energy: -576.421 where: short stacking energy: -256.166 Base-Backbone interact. energy: -0.362 local terms energy: -275.778099 where: bonds (distance) C4'-P energy: -56.619 bonds (distance) P-C4' energy: -57.734 flat angles C4'-P-C4' energy: -61.168 flat angles P-C4'-P energy: -34.623 tors. eta vs tors. theta energy: -65.634 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: 6 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -921.432834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.432834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.632834 (E_RNA) where: Base-Base interactions energy: -507.828 where: short stacking energy: -223.500 Base-Backbone interact. energy: 1.096 local terms energy: -259.900167 where: bonds (distance) C4'-P energy: -62.436 bonds (distance) P-C4' energy: -46.398 flat angles C4'-P-C4' energy: -58.422 flat angles P-C4'-P energy: -34.909 tors. eta vs tors. theta energy: -57.735 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: 169 Temperature: 1.350000 Total energy: -923.394312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.394312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.594312 (E_RNA) where: Base-Base interactions energy: -526.573 where: short stacking energy: -213.453 Base-Backbone interact. energy: 1.767 local terms energy: -243.788833 where: bonds (distance) C4'-P energy: -43.637 bonds (distance) P-C4' energy: -45.744 flat angles C4'-P-C4' energy: -62.487 flat angles P-C4'-P energy: -36.008 tors. eta vs tors. theta energy: -55.913 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: 4 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1401.144208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.144208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.544208 (E_RNA) where: Base-Base interactions energy: -881.290 where: short stacking energy: -344.972 Base-Backbone interact. energy: -0.018 local terms energy: -363.236207 where: bonds (distance) C4'-P energy: -70.859 bonds (distance) P-C4' energy: -67.026 flat angles C4'-P-C4' energy: -68.905 flat angles P-C4'-P energy: -52.570 tors. eta vs tors. theta energy: -103.877 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: 2, replica: 5 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -1398.032107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.032107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.032107 (E_RNA) where: Base-Base interactions energy: -870.523 where: short stacking energy: -368.443 Base-Backbone interact. energy: -1.783 local terms energy: -372.726183 where: bonds (distance) C4'-P energy: -63.180 bonds (distance) P-C4' energy: -66.269 flat angles C4'-P-C4' energy: -78.849 flat angles P-C4'-P energy: -50.591 tors. eta vs tors. theta energy: -113.837 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: 3 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -1347.941404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.941404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.341404 (E_RNA) where: Base-Base interactions energy: -829.741 where: short stacking energy: -352.290 Base-Backbone interact. energy: -1.660 local terms energy: -359.939813 where: bonds (distance) C4'-P energy: -50.240 bonds (distance) P-C4' energy: -72.461 flat angles C4'-P-C4' energy: -75.627 flat angles P-C4'-P energy: -57.168 tors. eta vs tors. theta energy: -104.442 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -1332.267771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.267771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.667771 (E_RNA) where: Base-Base interactions energy: -806.840 where: short stacking energy: -353.799 Base-Backbone interact. energy: 0.483 local terms energy: -369.310521 where: bonds (distance) C4'-P energy: -56.036 bonds (distance) P-C4' energy: -69.995 flat angles C4'-P-C4' energy: -72.004 flat angles P-C4'-P energy: -56.850 tors. eta vs tors. theta energy: -114.425 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: 10 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -1170.612120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.612120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.012120 (E_RNA) where: Base-Base interactions energy: -698.522 where: short stacking energy: -302.324 Base-Backbone interact. energy: 1.645 local terms energy: -317.134640 where: bonds (distance) C4'-P energy: -61.745 bonds (distance) P-C4' energy: -66.098 flat angles C4'-P-C4' energy: -62.829 flat angles P-C4'-P energy: -41.061 tors. eta vs tors. theta energy: -85.402 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -1195.187861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.187861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.587861 (E_RNA) where: Base-Base interactions energy: -723.778 where: short stacking energy: -290.570 Base-Backbone interact. energy: 0.753 local terms energy: -315.563239 where: bonds (distance) C4'-P energy: -55.208 bonds (distance) P-C4' energy: -67.515 flat angles C4'-P-C4' energy: -60.295 flat angles P-C4'-P energy: -45.571 tors. eta vs tors. theta energy: -86.973 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: 1 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -1053.842387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.842387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.242387 (E_RNA) where: Base-Base interactions energy: -616.516 where: short stacking energy: -256.186 Base-Backbone interact. energy: 1.183 local terms energy: -281.908785 where: bonds (distance) C4'-P energy: -51.970 bonds (distance) P-C4' energy: -54.337 flat angles C4'-P-C4' energy: -60.615 flat angles P-C4'-P energy: -46.206 tors. eta vs tors. theta energy: -68.780 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: 8 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -960.116616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.116616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.716616 (E_RNA) where: Base-Base interactions energy: -528.098 where: short stacking energy: -228.363 Base-Backbone interact. energy: -1.542 local terms energy: -281.076266 where: bonds (distance) C4'-P energy: -50.608 bonds (distance) P-C4' energy: -65.836 flat angles C4'-P-C4' energy: -69.665 flat angles P-C4'-P energy: -30.007 tors. eta vs tors. theta energy: -64.960 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -924.271742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.271742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.471742 (E_RNA) where: Base-Base interactions energy: -516.459 where: short stacking energy: -219.075 Base-Backbone interact. energy: 1.760 local terms energy: -254.773119 where: bonds (distance) C4'-P energy: -48.287 bonds (distance) P-C4' energy: -58.649 flat angles C4'-P-C4' energy: -52.546 flat angles P-C4'-P energy: -37.210 tors. eta vs tors. theta energy: -58.081 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: 170 Temperature: 1.350000 Total energy: -895.360810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.360810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.360810 (E_RNA) where: Base-Base interactions energy: -484.727 where: short stacking energy: -214.616 Base-Backbone interact. energy: -2.259 local terms energy: -255.374737 where: bonds (distance) C4'-P energy: -53.642 bonds (distance) P-C4' energy: -52.568 flat angles C4'-P-C4' energy: -60.603 flat angles P-C4'-P energy: -41.100 tors. eta vs tors. theta energy: -47.461 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: 1, replica: 4 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1416.612713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.612713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.012713 (E_RNA) where: Base-Base interactions energy: -889.677 where: short stacking energy: -349.679 Base-Backbone interact. energy: -0.988 local terms energy: -369.348001 where: bonds (distance) C4'-P energy: -67.418 bonds (distance) P-C4' energy: -75.038 flat angles C4'-P-C4' energy: -75.937 flat angles P-C4'-P energy: -47.514 tors. eta vs tors. theta energy: -103.441 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: 2, replica: 3 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1344.358317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.358317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.758317 (E_RNA) where: Base-Base interactions energy: -815.512 where: short stacking energy: -338.843 Base-Backbone interact. energy: -4.329 local terms energy: -367.916594 where: bonds (distance) C4'-P energy: -67.932 bonds (distance) P-C4' energy: -64.148 flat angles C4'-P-C4' energy: -79.769 flat angles P-C4'-P energy: -56.574 tors. eta vs tors. theta energy: -99.493 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: 5 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -1374.753983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.753983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.153983 (E_RNA) where: Base-Base interactions energy: -855.461 where: short stacking energy: -348.441 Base-Backbone interact. energy: -0.936 local terms energy: -361.756864 where: bonds (distance) C4'-P energy: -56.468 bonds (distance) P-C4' energy: -64.285 flat angles C4'-P-C4' energy: -75.402 flat angles P-C4'-P energy: -57.998 tors. eta vs tors. theta energy: -107.604 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -1276.616798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.616798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.416798 (E_RNA) where: Base-Base interactions energy: -771.172 where: short stacking energy: -325.479 Base-Backbone interact. energy: 0.088 local terms energy: -354.332232 where: bonds (distance) C4'-P energy: -65.564 bonds (distance) P-C4' energy: -62.554 flat angles C4'-P-C4' energy: -69.544 flat angles P-C4'-P energy: -47.804 tors. eta vs tors. theta energy: -108.866 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: 5, replica: 10 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -1162.985690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.985690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.385690 (E_RNA) where: Base-Base interactions energy: -685.360 where: short stacking energy: -302.902 Base-Backbone interact. energy: -0.825 local terms energy: -320.199906 where: bonds (distance) C4'-P energy: -66.932 bonds (distance) P-C4' energy: -62.318 flat angles C4'-P-C4' energy: -67.028 flat angles P-C4'-P energy: -37.951 tors. eta vs tors. theta energy: -85.970 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: 7 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -1166.542693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.542693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.142693 (E_RNA) where: Base-Base interactions energy: -674.321 where: short stacking energy: -287.596 Base-Backbone interact. energy: 0.537 local terms energy: -334.358300 where: bonds (distance) C4'-P energy: -61.554 bonds (distance) P-C4' energy: -68.698 flat angles C4'-P-C4' energy: -66.491 flat angles P-C4'-P energy: -53.804 tors. eta vs tors. theta energy: -83.812 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: 1 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -1074.672619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.672619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.072619 (E_RNA) where: Base-Base interactions energy: -638.885 where: short stacking energy: -281.158 Base-Backbone interact. energy: -1.456 local terms energy: -277.731270 where: bonds (distance) C4'-P energy: -41.877 bonds (distance) P-C4' energy: -64.425 flat angles C4'-P-C4' energy: -52.772 flat angles P-C4'-P energy: -47.610 tors. eta vs tors. theta energy: -71.047 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: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -938.387737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.387737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.187737 (E_RNA) where: Base-Base interactions energy: -534.541 where: short stacking energy: -220.510 Base-Backbone interact. energy: 0.535 local terms energy: -253.181116 where: bonds (distance) C4'-P energy: -60.927 bonds (distance) P-C4' energy: -66.344 flat angles C4'-P-C4' energy: -54.011 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -52.487 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: 8 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -925.479289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.479289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.479289 (E_RNA) where: Base-Base interactions energy: -498.331 where: short stacking energy: -221.291 Base-Backbone interact. energy: -1.194 local terms energy: -272.954332 where: bonds (distance) C4'-P energy: -58.687 bonds (distance) P-C4' energy: -59.355 flat angles C4'-P-C4' energy: -63.049 flat angles P-C4'-P energy: -43.872 tors. eta vs tors. theta energy: -47.992 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: 9 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -923.420189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.420189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.020189 (E_RNA) where: Base-Base interactions energy: -487.671 where: short stacking energy: -202.667 Base-Backbone interact. energy: 3.902 local terms energy: -281.250878 where: bonds (distance) C4'-P energy: -62.250 bonds (distance) P-C4' energy: -52.311 flat angles C4'-P-C4' energy: -68.947 flat angles P-C4'-P energy: -43.926 tors. eta vs tors. theta energy: -53.817 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: 4 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1406.951069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.951069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.351069 (E_RNA) where: Base-Base interactions energy: -872.460 where: short stacking energy: -360.074 Base-Backbone interact. energy: -1.556 local terms energy: -376.335948 where: bonds (distance) C4'-P energy: -67.808 bonds (distance) P-C4' energy: -64.800 flat angles C4'-P-C4' energy: -75.997 flat angles P-C4'-P energy: -56.296 tors. eta vs tors. theta energy: -111.434 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: 2, replica: 3 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1352.915154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.915154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.515154 (E_RNA) where: Base-Base interactions energy: -829.812 where: short stacking energy: -349.258 Base-Backbone interact. energy: -2.665 local terms energy: -362.037967 where: bonds (distance) C4'-P energy: -63.915 bonds (distance) P-C4' energy: -67.653 flat angles C4'-P-C4' energy: -77.940 flat angles P-C4'-P energy: -49.240 tors. eta vs tors. theta energy: -103.289 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: 3, replica: 5 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -1394.193907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.193907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.393907 (E_RNA) where: Base-Base interactions energy: -873.618 where: short stacking energy: -359.154 Base-Backbone interact. energy: -0.630 local terms energy: -365.145721 where: bonds (distance) C4'-P energy: -65.362 bonds (distance) P-C4' energy: -60.473 flat angles C4'-P-C4' energy: -77.140 flat angles P-C4'-P energy: -53.084 tors. eta vs tors. theta energy: -109.087 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: 172 Temperature: 1.050000 Total energy: -1270.681024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.681024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.881024 (E_RNA) where: Base-Base interactions energy: -784.699 where: short stacking energy: -335.039 Base-Backbone interact. energy: -1.316 local terms energy: -329.865310 where: bonds (distance) C4'-P energy: -54.402 bonds (distance) P-C4' energy: -58.770 flat angles C4'-P-C4' energy: -67.346 flat angles P-C4'-P energy: -51.764 tors. eta vs tors. theta energy: -97.584 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: 172 Temperature: 1.100000 Total energy: -1190.361100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.361100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.561100 (E_RNA) where: Base-Base interactions energy: -705.610 where: short stacking energy: -300.021 Base-Backbone interact. energy: -0.407 local terms energy: -329.544472 where: bonds (distance) C4'-P energy: -58.758 bonds (distance) P-C4' energy: -66.242 flat angles C4'-P-C4' energy: -67.372 flat angles P-C4'-P energy: -47.380 tors. eta vs tors. theta energy: -89.793 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: 172 Temperature: 1.150000 Total energy: -1144.775933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.775933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.775933 (E_RNA) where: Base-Base interactions energy: -683.383 where: short stacking energy: -304.157 Base-Backbone interact. energy: 2.978 local terms energy: -311.371364 where: bonds (distance) C4'-P energy: -57.492 bonds (distance) P-C4' energy: -61.905 flat angles C4'-P-C4' energy: -64.870 flat angles P-C4'-P energy: -36.594 tors. eta vs tors. theta energy: -90.510 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: 1 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -1031.467285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.467285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.867285 (E_RNA) where: Base-Base interactions energy: -595.336 where: short stacking energy: -257.024 Base-Backbone interact. energy: 0.799 local terms energy: -280.331093 where: bonds (distance) C4'-P energy: -45.699 bonds (distance) P-C4' energy: -55.140 flat angles C4'-P-C4' energy: -70.059 flat angles P-C4'-P energy: -47.302 tors. eta vs tors. theta energy: -62.131 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: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -988.576448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.576448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.376448 (E_RNA) where: Base-Base interactions energy: -572.645 where: short stacking energy: -245.901 Base-Backbone interact. energy: -1.560 local terms energy: -263.171750 where: bonds (distance) C4'-P energy: -57.891 bonds (distance) P-C4' energy: -52.520 flat angles C4'-P-C4' energy: -66.509 flat angles P-C4'-P energy: -31.032 tors. eta vs tors. theta energy: -55.219 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: 9 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -935.555476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.555476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.355476 (E_RNA) where: Base-Base interactions energy: -505.464 where: short stacking energy: -219.328 Base-Backbone interact. energy: 1.182 local terms energy: -280.073775 where: bonds (distance) C4'-P energy: -59.274 bonds (distance) P-C4' energy: -66.661 flat angles C4'-P-C4' energy: -50.450 flat angles P-C4'-P energy: -44.674 tors. eta vs tors. theta energy: -59.015 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: 10, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -930.502972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.502972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.702972 (E_RNA) where: Base-Base interactions energy: -523.584 where: short stacking energy: -218.906 Base-Backbone interact. energy: -1.851 local terms energy: -250.267095 where: bonds (distance) C4'-P energy: -52.392 bonds (distance) P-C4' energy: -52.408 flat angles C4'-P-C4' energy: -56.857 flat angles P-C4'-P energy: -37.199 tors. eta vs tors. theta energy: -51.410 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: 4 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1395.864358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.864358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.464358 (E_RNA) where: Base-Base interactions energy: -854.466 where: short stacking energy: -353.623 Base-Backbone interact. energy: -1.240 local terms energy: -381.758415 where: bonds (distance) C4'-P energy: -68.760 bonds (distance) P-C4' energy: -70.543 flat angles C4'-P-C4' energy: -75.664 flat angles P-C4'-P energy: -55.759 tors. eta vs tors. theta energy: -111.032 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: 2, replica: 5 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -1390.957605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.957605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.357605 (E_RNA) where: Base-Base interactions energy: -869.055 where: short stacking energy: -351.714 Base-Backbone interact. energy: -3.108 local terms energy: -362.194847 where: bonds (distance) C4'-P energy: -67.456 bonds (distance) P-C4' energy: -62.860 flat angles C4'-P-C4' energy: -65.977 flat angles P-C4'-P energy: -57.813 tors. eta vs tors. theta energy: -108.089 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: 3 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -1341.291528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.291528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.691528 (E_RNA) where: Base-Base interactions energy: -817.370 where: short stacking energy: -346.035 Base-Backbone interact. energy: -3.425 local terms energy: -363.896242 where: bonds (distance) C4'-P energy: -65.794 bonds (distance) P-C4' energy: -68.137 flat angles C4'-P-C4' energy: -72.237 flat angles P-C4'-P energy: -49.167 tors. eta vs tors. theta energy: -108.561 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -1294.701110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.701110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.101110 (E_RNA) where: Base-Base interactions energy: -773.320 where: short stacking energy: -337.765 Base-Backbone interact. energy: -1.745 local terms energy: -363.036888 where: bonds (distance) C4'-P energy: -65.364 bonds (distance) P-C4' energy: -75.292 flat angles C4'-P-C4' energy: -75.278 flat angles P-C4'-P energy: -45.543 tors. eta vs tors. theta energy: -101.561 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: 7 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -1208.616395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.616395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.616395 (E_RNA) where: Base-Base interactions energy: -711.514 where: short stacking energy: -297.468 Base-Backbone interact. energy: -3.189 local terms energy: -340.912988 where: bonds (distance) C4'-P energy: -63.118 bonds (distance) P-C4' energy: -62.892 flat angles C4'-P-C4' energy: -81.633 flat angles P-C4'-P energy: -47.435 tors. eta vs tors. theta energy: -85.835 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: 10 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -1126.401559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.401559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.801559 (E_RNA) where: Base-Base interactions energy: -651.644 where: short stacking energy: -285.489 Base-Backbone interact. energy: -0.769 local terms energy: -317.389205 where: bonds (distance) C4'-P energy: -70.774 bonds (distance) P-C4' energy: -55.995 flat angles C4'-P-C4' energy: -70.421 flat angles P-C4'-P energy: -42.418 tors. eta vs tors. theta energy: -77.781 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: 1 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -1007.069293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.069293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.669293 (E_RNA) where: Base-Base interactions energy: -556.979 where: short stacking energy: -224.318 Base-Backbone interact. energy: -0.560 local terms energy: -291.129450 where: bonds (distance) C4'-P energy: -48.842 bonds (distance) P-C4' energy: -70.075 flat angles C4'-P-C4' energy: -69.038 flat angles P-C4'-P energy: -35.223 tors. eta vs tors. theta energy: -67.952 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: 6 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -936.849325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.849325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.249325 (E_RNA) where: Base-Base interactions energy: -519.701 where: short stacking energy: -223.537 Base-Backbone interact. energy: -1.450 local terms energy: -259.098782 where: bonds (distance) C4'-P energy: -58.676 bonds (distance) P-C4' energy: -56.492 flat angles C4'-P-C4' energy: -55.676 flat angles P-C4'-P energy: -36.692 tors. eta vs tors. theta energy: -51.562 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: 173 Temperature: 1.300000 Total energy: -920.367759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.367759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.567759 (E_RNA) where: Base-Base interactions energy: -507.565 where: short stacking energy: -223.058 Base-Backbone interact. energy: -0.559 local terms energy: -257.443834 where: bonds (distance) C4'-P energy: -59.935 bonds (distance) P-C4' energy: -43.920 flat angles C4'-P-C4' energy: -56.101 flat angles P-C4'-P energy: -39.066 tors. eta vs tors. theta energy: -58.421 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: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -910.864098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.864098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.464098 (E_RNA) where: Base-Base interactions energy: -493.938 where: short stacking energy: -197.949 Base-Backbone interact. energy: 0.170 local terms energy: -258.696850 where: bonds (distance) C4'-P energy: -57.678 bonds (distance) P-C4' energy: -64.398 flat angles C4'-P-C4' energy: -51.765 flat angles P-C4'-P energy: -36.179 tors. eta vs tors. theta energy: -48.677 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: 4 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1425.860335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.860335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.260335 (E_RNA) where: Base-Base interactions energy: -886.963 where: short stacking energy: -373.916 Base-Backbone interact. energy: -1.940 local terms energy: -380.357515 where: bonds (distance) C4'-P energy: -63.007 bonds (distance) P-C4' energy: -70.738 flat angles C4'-P-C4' energy: -82.189 flat angles P-C4'-P energy: -53.508 tors. eta vs tors. theta energy: -110.916 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: 2, replica: 5 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -1404.364312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.364312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.564312 (E_RNA) where: Base-Base interactions energy: -892.263 where: short stacking energy: -371.434 Base-Backbone interact. energy: -0.884 local terms energy: -356.416971 where: bonds (distance) C4'-P energy: -67.361 bonds (distance) P-C4' energy: -66.109 flat angles C4'-P-C4' energy: -74.063 flat angles P-C4'-P energy: -35.828 tors. eta vs tors. theta energy: -113.057 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: 3 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -1343.881393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.881393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.281393 (E_RNA) where: Base-Base interactions energy: -812.909 where: short stacking energy: -340.531 Base-Backbone interact. energy: 0.375 local terms energy: -374.746761 where: bonds (distance) C4'-P energy: -73.087 bonds (distance) P-C4' energy: -74.463 flat angles C4'-P-C4' energy: -73.906 flat angles P-C4'-P energy: -46.868 tors. eta vs tors. theta energy: -106.423 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -1282.523268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.523268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.723268 (E_RNA) where: Base-Base interactions energy: -788.070 where: short stacking energy: -333.994 Base-Backbone interact. energy: 2.382 local terms energy: -342.035569 where: bonds (distance) C4'-P energy: -60.858 bonds (distance) P-C4' energy: -68.697 flat angles C4'-P-C4' energy: -64.115 flat angles P-C4'-P energy: -45.213 tors. eta vs tors. theta energy: -103.152 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: 174 Temperature: 1.100000 Total energy: -1186.705894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.705894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.705894 (E_RNA) where: Base-Base interactions energy: -678.080 where: short stacking energy: -287.288 Base-Backbone interact. energy: -0.994 local terms energy: -354.631798 where: bonds (distance) C4'-P energy: -71.236 bonds (distance) P-C4' energy: -68.204 flat angles C4'-P-C4' energy: -66.718 flat angles P-C4'-P energy: -58.636 tors. eta vs tors. theta energy: -89.839 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: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -1125.605954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.605954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.605954 (E_RNA) where: Base-Base interactions energy: -660.917 where: short stacking energy: -274.042 Base-Backbone interact. energy: 3.034 local terms energy: -314.723287 where: bonds (distance) C4'-P energy: -50.741 bonds (distance) P-C4' energy: -67.251 flat angles C4'-P-C4' energy: -66.720 flat angles P-C4'-P energy: -51.128 tors. eta vs tors. theta energy: -78.884 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: 1 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -960.204474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.204474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.604474 (E_RNA) where: Base-Base interactions energy: -520.476 where: short stacking energy: -238.279 Base-Backbone interact. energy: -0.253 local terms energy: -282.876014 where: bonds (distance) C4'-P energy: -60.467 bonds (distance) P-C4' energy: -62.034 flat angles C4'-P-C4' energy: -65.689 flat angles P-C4'-P energy: -38.953 tors. eta vs tors. theta energy: -55.734 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: 6 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -952.282374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.282374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.882374 (E_RNA) where: Base-Base interactions energy: -526.438 where: short stacking energy: -225.758 Base-Backbone interact. energy: -0.449 local terms energy: -275.995566 where: bonds (distance) C4'-P energy: -54.370 bonds (distance) P-C4' energy: -60.912 flat angles C4'-P-C4' energy: -62.100 flat angles P-C4'-P energy: -39.953 tors. eta vs tors. theta energy: -58.660 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -933.070717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.070717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.270717 (E_RNA) where: Base-Base interactions energy: -503.649 where: short stacking energy: -224.333 Base-Backbone interact. energy: -1.381 local terms energy: -273.240898 where: bonds (distance) C4'-P energy: -59.021 bonds (distance) P-C4' energy: -52.720 flat angles C4'-P-C4' energy: -68.340 flat angles P-C4'-P energy: -39.176 tors. eta vs tors. theta energy: -53.984 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: 174 Temperature: 1.350000 Total energy: -898.224974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.224974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.224974 (E_RNA) where: Base-Base interactions energy: -485.945 where: short stacking energy: -196.965 Base-Backbone interact. energy: 6.875 local terms energy: -266.154943 where: bonds (distance) C4'-P energy: -64.446 bonds (distance) P-C4' energy: -49.328 flat angles C4'-P-C4' energy: -63.090 flat angles P-C4'-P energy: -42.556 tors. eta vs tors. theta energy: -46.735 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: 1, replica: 4 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1416.289773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.289773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.889773 (E_RNA) where: Base-Base interactions energy: -879.641 where: short stacking energy: -364.709 Base-Backbone interact. energy: 3.200 local terms energy: -381.448068 where: bonds (distance) C4'-P energy: -71.883 bonds (distance) P-C4' energy: -63.151 flat angles C4'-P-C4' energy: -78.697 flat angles P-C4'-P energy: -55.935 tors. eta vs tors. theta energy: -111.782 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: 2, replica: 5 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -1413.853983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.853983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.453983 (E_RNA) where: Base-Base interactions energy: -882.175 where: short stacking energy: -364.041 Base-Backbone interact. energy: 1.885 local terms energy: -375.163135 where: bonds (distance) C4'-P energy: -74.019 bonds (distance) P-C4' energy: -66.154 flat angles C4'-P-C4' energy: -74.947 flat angles P-C4'-P energy: -54.532 tors. eta vs tors. theta energy: -105.511 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: 3, replica: 3 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -1337.865510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.865510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.465510 (E_RNA) where: Base-Base interactions energy: -822.203 where: short stacking energy: -340.766 Base-Backbone interact. energy: -3.135 local terms energy: -354.127201 where: bonds (distance) C4'-P energy: -56.210 bonds (distance) P-C4' energy: -68.353 flat angles C4'-P-C4' energy: -77.138 flat angles P-C4'-P energy: -53.216 tors. eta vs tors. theta energy: -99.210 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: 2 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -1269.256262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.256262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.856262 (E_RNA) where: Base-Base interactions energy: -767.802 where: short stacking energy: -329.455 Base-Backbone interact. energy: -0.878 local terms energy: -342.176550 where: bonds (distance) C4'-P energy: -61.215 bonds (distance) P-C4' energy: -60.765 flat angles C4'-P-C4' energy: -69.467 flat angles P-C4'-P energy: -48.497 tors. eta vs tors. theta energy: -102.232 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: 175 Temperature: 1.100000 Total energy: -1169.454493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.454493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.854493 (E_RNA) where: Base-Base interactions energy: -692.569 where: short stacking energy: -304.009 Base-Backbone interact. energy: -1.060 local terms energy: -319.225275 where: bonds (distance) C4'-P energy: -48.539 bonds (distance) P-C4' energy: -51.426 flat angles C4'-P-C4' energy: -73.670 flat angles P-C4'-P energy: -47.060 tors. eta vs tors. theta energy: -98.530 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: 175 Temperature: 1.150000 Total energy: -1167.649747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.649747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.049747 (E_RNA) where: Base-Base interactions energy: -694.752 where: short stacking energy: -290.201 Base-Backbone interact. energy: 0.566 local terms energy: -316.863808 where: bonds (distance) C4'-P energy: -60.901 bonds (distance) P-C4' energy: -51.612 flat angles C4'-P-C4' energy: -70.377 flat angles P-C4'-P energy: -52.247 tors. eta vs tors. theta energy: -81.728 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: 1 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -983.212717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.212717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.612717 (E_RNA) where: Base-Base interactions energy: -554.278 where: short stacking energy: -248.696 Base-Backbone interact. energy: -0.786 local terms energy: -271.549072 where: bonds (distance) C4'-P energy: -60.768 bonds (distance) P-C4' energy: -59.143 flat angles C4'-P-C4' energy: -55.596 flat angles P-C4'-P energy: -31.455 tors. eta vs tors. theta energy: -64.587 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: 8 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -974.505943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.505943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.705943 (E_RNA) where: Base-Base interactions energy: -539.387 where: short stacking energy: -237.695 Base-Backbone interact. energy: -1.301 local terms energy: -279.018295 where: bonds (distance) C4'-P energy: -55.927 bonds (distance) P-C4' energy: -61.018 flat angles C4'-P-C4' energy: -70.842 flat angles P-C4'-P energy: -36.948 tors. eta vs tors. theta energy: -54.283 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: 6 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -928.182278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.182278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.382278 (E_RNA) where: Base-Base interactions energy: -514.189 where: short stacking energy: -227.279 Base-Backbone interact. energy: 2.178 local terms energy: -261.370682 where: bonds (distance) C4'-P energy: -53.791 bonds (distance) P-C4' energy: -66.633 flat angles C4'-P-C4' energy: -58.373 flat angles P-C4'-P energy: -32.827 tors. eta vs tors. theta energy: -49.748 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: 175 Temperature: 1.350000 Total energy: -907.119486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.119486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.919486 (E_RNA) where: Base-Base interactions energy: -497.260 where: short stacking energy: -218.814 Base-Backbone interact. energy: -0.660 local terms energy: -257.998907 where: bonds (distance) C4'-P energy: -55.842 bonds (distance) P-C4' energy: -46.223 flat angles C4'-P-C4' energy: -59.445 flat angles P-C4'-P energy: -46.135 tors. eta vs tors. theta energy: -50.354 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: 1, replica: 4 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1405.836952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.836952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.436952 (E_RNA) where: Base-Base interactions energy: -865.187 where: short stacking energy: -366.653 Base-Backbone interact. energy: 0.263 local terms energy: -382.513087 where: bonds (distance) C4'-P energy: -71.628 bonds (distance) P-C4' energy: -64.122 flat angles C4'-P-C4' energy: -80.927 flat angles P-C4'-P energy: -56.266 tors. eta vs tors. theta energy: -109.569 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: 2, replica: 5 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -1394.206306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.206306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.606306 (E_RNA) where: Base-Base interactions energy: -885.249 where: short stacking energy: -356.461 Base-Backbone interact. energy: -1.644 local terms energy: -350.713440 where: bonds (distance) C4'-P energy: -62.960 bonds (distance) P-C4' energy: -56.165 flat angles C4'-P-C4' energy: -82.222 flat angles P-C4'-P energy: -49.040 tors. eta vs tors. theta energy: -100.326 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: 176 Temperature: 1.000000 Total energy: -1292.142292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.142292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.342292 (E_RNA) where: Base-Base interactions energy: -788.213 where: short stacking energy: -337.682 Base-Backbone interact. energy: -0.401 local terms energy: -348.727965 where: bonds (distance) C4'-P energy: -62.592 bonds (distance) P-C4' energy: -58.815 flat angles C4'-P-C4' energy: -74.540 flat angles P-C4'-P energy: -51.649 tors. eta vs tors. theta energy: -101.132 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: 3 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -1307.807304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.807304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.407304 (E_RNA) where: Base-Base interactions energy: -808.096 where: short stacking energy: -315.533 Base-Backbone interact. energy: -0.706 local terms energy: -340.605311 where: bonds (distance) C4'-P energy: -51.686 bonds (distance) P-C4' energy: -52.864 flat angles C4'-P-C4' energy: -79.827 flat angles P-C4'-P energy: -57.420 tors. eta vs tors. theta energy: -98.807 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: 10 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -1158.492475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.492475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.892475 (E_RNA) where: Base-Base interactions energy: -683.657 where: short stacking energy: -299.051 Base-Backbone interact. energy: -0.893 local terms energy: -317.342784 where: bonds (distance) C4'-P energy: -53.964 bonds (distance) P-C4' energy: -57.915 flat angles C4'-P-C4' energy: -68.149 flat angles P-C4'-P energy: -46.078 tors. eta vs tors. theta energy: -91.237 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: 7 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -1136.848580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.848580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.048580 (E_RNA) where: Base-Base interactions energy: -656.345 where: short stacking energy: -296.053 Base-Backbone interact. energy: -1.480 local terms energy: -324.223761 where: bonds (distance) C4'-P energy: -61.029 bonds (distance) P-C4' energy: -63.323 flat angles C4'-P-C4' energy: -59.172 flat angles P-C4'-P energy: -51.686 tors. eta vs tors. theta energy: -89.013 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: 8 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -980.985882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.985882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.585882 (E_RNA) where: Base-Base interactions energy: -551.084 where: short stacking energy: -221.357 Base-Backbone interact. energy: -0.872 local terms energy: -270.629849 where: bonds (distance) C4'-P energy: -52.381 bonds (distance) P-C4' energy: -49.150 flat angles C4'-P-C4' energy: -66.653 flat angles P-C4'-P energy: -45.975 tors. eta vs tors. theta energy: -56.471 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: 1 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -932.502821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.502821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.902821 (E_RNA) where: Base-Base interactions energy: -524.245 where: short stacking energy: -217.338 Base-Backbone interact. energy: -0.444 local terms energy: -251.213453 where: bonds (distance) C4'-P energy: -51.307 bonds (distance) P-C4' energy: -58.082 flat angles C4'-P-C4' energy: -56.702 flat angles P-C4'-P energy: -32.259 tors. eta vs tors. theta energy: -52.863 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: 176 Temperature: 1.300000 Total energy: -926.910011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.910011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.110011 (E_RNA) where: Base-Base interactions energy: -528.257 where: short stacking energy: -232.712 Base-Backbone interact. energy: 1.091 local terms energy: -244.944553 where: bonds (distance) C4'-P energy: -59.699 bonds (distance) P-C4' energy: -53.853 flat angles C4'-P-C4' energy: -52.923 flat angles P-C4'-P energy: -29.476 tors. eta vs tors. theta energy: -48.993 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: 6 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -905.440553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.440553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.640553 (E_RNA) where: Base-Base interactions energy: -503.057 where: short stacking energy: -206.166 Base-Backbone interact. energy: -1.192 local terms energy: -246.391219 where: bonds (distance) C4'-P energy: -66.502 bonds (distance) P-C4' energy: -46.827 flat angles C4'-P-C4' energy: -54.368 flat angles P-C4'-P energy: -33.540 tors. eta vs tors. theta energy: -45.155 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: 4 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1409.109838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.109838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.709838 (E_RNA) where: Base-Base interactions energy: -867.745 where: short stacking energy: -354.091 Base-Backbone interact. energy: -1.597 local terms energy: -381.368416 where: bonds (distance) C4'-P energy: -70.249 bonds (distance) P-C4' energy: -69.628 flat angles C4'-P-C4' energy: -75.354 flat angles P-C4'-P energy: -57.901 tors. eta vs tors. theta energy: -108.236 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: 2, replica: 5 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -1398.922578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.922578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.322578 (E_RNA) where: Base-Base interactions energy: -875.867 where: short stacking energy: -359.514 Base-Backbone interact. energy: -1.571 local terms energy: -364.885140 where: bonds (distance) C4'-P energy: -66.454 bonds (distance) P-C4' energy: -72.555 flat angles C4'-P-C4' energy: -77.316 flat angles P-C4'-P energy: -44.111 tors. eta vs tors. theta energy: -104.449 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: 177 Temperature: 1.000000 Total energy: -1303.624078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.624078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.224078 (E_RNA) where: Base-Base interactions energy: -782.057 where: short stacking energy: -340.431 Base-Backbone interact. energy: -1.829 local terms energy: -361.337622 where: bonds (distance) C4'-P energy: -59.678 bonds (distance) P-C4' energy: -69.398 flat angles C4'-P-C4' energy: -76.479 flat angles P-C4'-P energy: -50.807 tors. eta vs tors. theta energy: -104.975 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: 3 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -1301.256930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.256930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.656930 (E_RNA) where: Base-Base interactions energy: -796.768 where: short stacking energy: -336.538 Base-Backbone interact. energy: -1.090 local terms energy: -346.798926 where: bonds (distance) C4'-P energy: -68.227 bonds (distance) P-C4' energy: -62.326 flat angles C4'-P-C4' energy: -70.977 flat angles P-C4'-P energy: -42.810 tors. eta vs tors. theta energy: -102.460 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: 10 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -1180.457830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.457830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.057830 (E_RNA) where: Base-Base interactions energy: -693.965 where: short stacking energy: -290.134 Base-Backbone interact. energy: -1.674 local terms energy: -326.418723 where: bonds (distance) C4'-P energy: -59.215 bonds (distance) P-C4' energy: -68.375 flat angles C4'-P-C4' energy: -72.604 flat angles P-C4'-P energy: -46.725 tors. eta vs tors. theta energy: -79.500 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: 7 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -1121.466931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.466931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.666931 (E_RNA) where: Base-Base interactions energy: -638.663 where: short stacking energy: -285.275 Base-Backbone interact. energy: 2.247 local terms energy: -330.251815 where: bonds (distance) C4'-P energy: -67.575 bonds (distance) P-C4' energy: -65.061 flat angles C4'-P-C4' energy: -72.336 flat angles P-C4'-P energy: -43.212 tors. eta vs tors. theta energy: -82.068 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: 8 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -980.847737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.847737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.047737 (E_RNA) where: Base-Base interactions energy: -556.847 where: short stacking energy: -244.591 Base-Backbone interact. energy: -1.093 local terms energy: -268.107783 where: bonds (distance) C4'-P energy: -54.433 bonds (distance) P-C4' energy: -51.508 flat angles C4'-P-C4' energy: -67.968 flat angles P-C4'-P energy: -38.542 tors. eta vs tors. theta energy: -55.656 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: 1 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -950.450916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.450916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.050916 (E_RNA) where: Base-Base interactions energy: -518.490 where: short stacking energy: -212.534 Base-Backbone interact. energy: -1.040 local terms energy: -272.521054 where: bonds (distance) C4'-P energy: -63.280 bonds (distance) P-C4' energy: -65.027 flat angles C4'-P-C4' energy: -53.273 flat angles P-C4'-P energy: -40.606 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -912.510162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.510162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.510162 (E_RNA) where: Base-Base interactions energy: -505.764 where: short stacking energy: -224.449 Base-Backbone interact. energy: 2.464 local terms energy: -256.209715 where: bonds (distance) C4'-P energy: -58.785 bonds (distance) P-C4' energy: -70.715 flat angles C4'-P-C4' energy: -43.109 flat angles P-C4'-P energy: -36.193 tors. eta vs tors. theta energy: -47.408 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: 6 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -898.713120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.713120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.713120 (E_RNA) where: Base-Base interactions energy: -503.928 where: short stacking energy: -199.969 Base-Backbone interact. energy: -2.416 local terms energy: -239.369156 where: bonds (distance) C4'-P energy: -49.851 bonds (distance) P-C4' energy: -55.183 flat angles C4'-P-C4' energy: -58.697 flat angles P-C4'-P energy: -32.695 tors. eta vs tors. theta energy: -42.943 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: 1, replica: 4 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1403.341797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.341797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.941797 (E_RNA) where: Base-Base interactions energy: -879.278 where: short stacking energy: -372.866 Base-Backbone interact. energy: -0.758 local terms energy: -364.905939 where: bonds (distance) C4'-P energy: -56.111 bonds (distance) P-C4' energy: -67.677 flat angles C4'-P-C4' energy: -81.643 flat angles P-C4'-P energy: -50.731 tors. eta vs tors. theta energy: -108.744 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: 2, replica: 5 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -1403.495198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.495198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.095198 (E_RNA) where: Base-Base interactions energy: -869.559 where: short stacking energy: -366.281 Base-Backbone interact. energy: -0.806 local terms energy: -374.731021 where: bonds (distance) C4'-P energy: -63.550 bonds (distance) P-C4' energy: -70.950 flat angles C4'-P-C4' energy: -74.114 flat angles P-C4'-P energy: -50.912 tors. eta vs tors. theta energy: -115.204 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: 3, replica: 3 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -1313.458545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.458545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.858545 (E_RNA) where: Base-Base interactions energy: -812.333 where: short stacking energy: -334.336 Base-Backbone interact. energy: -1.785 local terms energy: -342.740440 where: bonds (distance) C4'-P energy: -56.605 bonds (distance) P-C4' energy: -67.561 flat angles C4'-P-C4' energy: -69.603 flat angles P-C4'-P energy: -47.460 tors. eta vs tors. theta energy: -101.511 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -1280.435263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.435263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.835263 (E_RNA) where: Base-Base interactions energy: -776.325 where: short stacking energy: -328.305 Base-Backbone interact. energy: -0.739 local terms energy: -346.770984 where: bonds (distance) C4'-P energy: -64.390 bonds (distance) P-C4' energy: -58.186 flat angles C4'-P-C4' energy: -69.400 flat angles P-C4'-P energy: -48.514 tors. eta vs tors. theta energy: -106.280 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: 5, replica: 10 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -1182.474459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.474459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.674459 (E_RNA) where: Base-Base interactions energy: -692.495 where: short stacking energy: -286.318 Base-Backbone interact. energy: -0.811 local terms energy: -334.369190 where: bonds (distance) C4'-P energy: -62.008 bonds (distance) P-C4' energy: -65.105 flat angles C4'-P-C4' energy: -78.854 flat angles P-C4'-P energy: -49.132 tors. eta vs tors. theta energy: -79.269 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: 178 Temperature: 1.150000 Total energy: -1158.712172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.712172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.112172 (E_RNA) where: Base-Base interactions energy: -660.170 where: short stacking energy: -274.064 Base-Backbone interact. energy: -1.667 local terms energy: -340.275414 where: bonds (distance) C4'-P energy: -63.916 bonds (distance) P-C4' energy: -66.362 flat angles C4'-P-C4' energy: -74.054 flat angles P-C4'-P energy: -55.712 tors. eta vs tors. theta energy: -80.231 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: 8 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -994.939660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.939660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.939660 (E_RNA) where: Base-Base interactions energy: -560.034 where: short stacking energy: -254.779 Base-Backbone interact. energy: -1.024 local terms energy: -280.881911 where: bonds (distance) C4'-P energy: -51.706 bonds (distance) P-C4' energy: -48.859 flat angles C4'-P-C4' energy: -65.267 flat angles P-C4'-P energy: -42.025 tors. eta vs tors. theta energy: -73.026 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: 1 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -951.856345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.856345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.056345 (E_RNA) where: Base-Base interactions energy: -531.116 where: short stacking energy: -226.032 Base-Backbone interact. energy: -0.447 local terms energy: -265.493367 where: bonds (distance) C4'-P energy: -63.504 bonds (distance) P-C4' energy: -59.488 flat angles C4'-P-C4' energy: -55.113 flat angles P-C4'-P energy: -44.789 tors. eta vs tors. theta energy: -42.600 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: 9 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -917.638942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.638942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.038942 (E_RNA) where: Base-Base interactions energy: -492.855 where: short stacking energy: -222.538 Base-Backbone interact. energy: -1.639 local terms energy: -266.545643 where: bonds (distance) C4'-P energy: -46.882 bonds (distance) P-C4' energy: -64.319 flat angles C4'-P-C4' energy: -66.757 flat angles P-C4'-P energy: -33.136 tors. eta vs tors. theta energy: -55.451 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: 6 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -888.081955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.081955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.081955 (E_RNA) where: Base-Base interactions energy: -516.064 where: short stacking energy: -221.052 Base-Backbone interact. energy: -0.553 local terms energy: -218.465067 where: bonds (distance) C4'-P energy: -54.543 bonds (distance) P-C4' energy: -38.824 flat angles C4'-P-C4' energy: -52.394 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -46.987 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: 1, replica: 4 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1406.421410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.421410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.821410 (E_RNA) where: Base-Base interactions energy: -861.410 where: short stacking energy: -367.476 Base-Backbone interact. energy: -0.889 local terms energy: -387.522391 where: bonds (distance) C4'-P energy: -70.341 bonds (distance) P-C4' energy: -71.658 flat angles C4'-P-C4' energy: -74.348 flat angles P-C4'-P energy: -61.459 tors. eta vs tors. theta energy: -109.716 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: 2, replica: 5 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -1400.838500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.838500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.038500 (E_RNA) where: Base-Base interactions energy: -866.945 where: short stacking energy: -354.812 Base-Backbone interact. energy: -2.452 local terms energy: -376.641709 where: bonds (distance) C4'-P energy: -66.429 bonds (distance) P-C4' energy: -68.770 flat angles C4'-P-C4' energy: -79.217 flat angles P-C4'-P energy: -52.657 tors. eta vs tors. theta energy: -109.569 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: 3 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -1317.736508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.736508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.136508 (E_RNA) where: Base-Base interactions energy: -804.075 where: short stacking energy: -331.498 Base-Backbone interact. energy: -2.820 local terms energy: -354.241802 where: bonds (distance) C4'-P energy: -66.150 bonds (distance) P-C4' energy: -55.365 flat angles C4'-P-C4' energy: -81.427 flat angles P-C4'-P energy: -51.430 tors. eta vs tors. theta energy: -99.870 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -1271.257992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.257992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.657992 (E_RNA) where: Base-Base interactions energy: -769.790 where: short stacking energy: -315.454 Base-Backbone interact. energy: -0.268 local terms energy: -344.599968 where: bonds (distance) C4'-P energy: -58.781 bonds (distance) P-C4' energy: -57.649 flat angles C4'-P-C4' energy: -67.199 flat angles P-C4'-P energy: -50.063 tors. eta vs tors. theta energy: -110.909 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: 10 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -1180.265141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.265141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.665141 (E_RNA) where: Base-Base interactions energy: -705.208 where: short stacking energy: -308.631 Base-Backbone interact. energy: -1.806 local terms energy: -316.651347 where: bonds (distance) C4'-P energy: -61.530 bonds (distance) P-C4' energy: -62.147 flat angles C4'-P-C4' energy: -58.990 flat angles P-C4'-P energy: -48.560 tors. eta vs tors. theta energy: -85.424 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: 7 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -1113.833202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.833202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.433202 (E_RNA) where: Base-Base interactions energy: -657.556 where: short stacking energy: -280.304 Base-Backbone interact. energy: 6.557 local terms energy: -304.434431 where: bonds (distance) C4'-P energy: -48.866 bonds (distance) P-C4' energy: -51.721 flat angles C4'-P-C4' energy: -77.598 flat angles P-C4'-P energy: -50.564 tors. eta vs tors. theta energy: -75.686 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: 8 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -974.179960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.179960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.579960 (E_RNA) where: Base-Base interactions energy: -545.610 where: short stacking energy: -244.725 Base-Backbone interact. energy: 2.730 local terms energy: -274.700757 where: bonds (distance) C4'-P energy: -57.243 bonds (distance) P-C4' energy: -54.383 flat angles C4'-P-C4' energy: -60.877 flat angles P-C4'-P energy: -38.739 tors. eta vs tors. theta energy: -63.458 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: 179 Temperature: 1.250000 Total energy: -952.784163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.784163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.784163 (E_RNA) where: Base-Base interactions energy: -537.155 where: short stacking energy: -226.745 Base-Backbone interact. energy: 0.493 local terms energy: -263.122086 where: bonds (distance) C4'-P energy: -55.134 bonds (distance) P-C4' energy: -57.199 flat angles C4'-P-C4' energy: -63.139 flat angles P-C4'-P energy: -32.009 tors. eta vs tors. theta energy: -55.641 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: 1 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -924.657980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.657980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.657980 (E_RNA) where: Base-Base interactions energy: -518.317 where: short stacking energy: -220.346 Base-Backbone interact. energy: -0.740 local terms energy: -252.600917 where: bonds (distance) C4'-P energy: -57.378 bonds (distance) P-C4' energy: -53.465 flat angles C4'-P-C4' energy: -52.534 flat angles P-C4'-P energy: -30.344 tors. eta vs tors. theta energy: -58.881 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: 6 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -900.400474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.400474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.000474 (E_RNA) where: Base-Base interactions energy: -505.926 where: short stacking energy: -209.025 Base-Backbone interact. energy: -2.088 local terms energy: -233.986478 where: bonds (distance) C4'-P energy: -51.463 bonds (distance) P-C4' energy: -56.554 flat angles C4'-P-C4' energy: -62.263 flat angles P-C4'-P energy: -33.045 tors. eta vs tors. theta energy: -30.661 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: 4 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1420.378990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.378990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.978990 (E_RNA) where: Base-Base interactions energy: -883.077 where: short stacking energy: -355.358 Base-Backbone interact. energy: 0.053 local terms energy: -378.955184 where: bonds (distance) C4'-P energy: -68.784 bonds (distance) P-C4' energy: -68.799 flat angles C4'-P-C4' energy: -79.677 flat angles P-C4'-P energy: -51.631 tors. eta vs tors. theta energy: -110.064 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: 2, replica: 5 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -1405.020881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.020881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.420881 (E_RNA) where: Base-Base interactions energy: -863.822 where: short stacking energy: -371.707 Base-Backbone interact. energy: 0.372 local terms energy: -384.970315 where: bonds (distance) C4'-P energy: -62.288 bonds (distance) P-C4' energy: -73.591 flat angles C4'-P-C4' energy: -79.071 flat angles P-C4'-P energy: -56.581 tors. eta vs tors. theta energy: -113.438 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: 3 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -1315.623967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.623967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.023967 (E_RNA) where: Base-Base interactions energy: -807.941 where: short stacking energy: -324.461 Base-Backbone interact. energy: -1.168 local terms energy: -349.915293 where: bonds (distance) C4'-P energy: -66.753 bonds (distance) P-C4' energy: -67.250 flat angles C4'-P-C4' energy: -76.616 flat angles P-C4'-P energy: -50.512 tors. eta vs tors. theta energy: -88.784 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -1302.944200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.944200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.544200 (E_RNA) where: Base-Base interactions energy: -791.977 where: short stacking energy: -352.986 Base-Backbone interact. energy: 0.716 local terms energy: -353.283631 where: bonds (distance) C4'-P energy: -62.937 bonds (distance) P-C4' energy: -66.197 flat angles C4'-P-C4' energy: -69.534 flat angles P-C4'-P energy: -46.169 tors. eta vs tors. theta energy: -108.446 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: 10 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -1154.686569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.686569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.086569 (E_RNA) where: Base-Base interactions energy: -675.969 where: short stacking energy: -293.226 Base-Backbone interact. energy: 1.532 local terms energy: -323.649053 where: bonds (distance) C4'-P energy: -64.579 bonds (distance) P-C4' energy: -50.144 flat angles C4'-P-C4' energy: -73.027 flat angles P-C4'-P energy: -49.879 tors. eta vs tors. theta energy: -86.020 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: 7 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -1093.173685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.173685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.573685 (E_RNA) where: Base-Base interactions energy: -658.796 where: short stacking energy: -285.244 Base-Backbone interact. energy: -0.872 local terms energy: -276.905503 where: bonds (distance) C4'-P energy: -54.933 bonds (distance) P-C4' energy: -50.361 flat angles C4'-P-C4' energy: -60.637 flat angles P-C4'-P energy: -29.836 tors. eta vs tors. theta energy: -81.139 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: 9 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -982.546103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.546103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.346103 (E_RNA) where: Base-Base interactions energy: -558.265 where: short stacking energy: -259.081 Base-Backbone interact. energy: -0.903 local terms energy: -272.177836 where: bonds (distance) C4'-P energy: -55.556 bonds (distance) P-C4' energy: -63.457 flat angles C4'-P-C4' energy: -56.766 flat angles P-C4'-P energy: -38.784 tors. eta vs tors. theta energy: -57.614 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: 8 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -974.591407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.591407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.591407 (E_RNA) where: Base-Base interactions energy: -528.720 where: short stacking energy: -227.972 Base-Backbone interact. energy: -1.846 local terms energy: -291.025745 where: bonds (distance) C4'-P energy: -55.052 bonds (distance) P-C4' energy: -66.297 flat angles C4'-P-C4' energy: -64.936 flat angles P-C4'-P energy: -44.315 tors. eta vs tors. theta energy: -60.427 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: 1 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -919.803058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.803058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.403058 (E_RNA) where: Base-Base interactions energy: -511.103 where: short stacking energy: -202.769 Base-Backbone interact. energy: 0.533 local terms energy: -250.832858 where: bonds (distance) C4'-P energy: -58.102 bonds (distance) P-C4' energy: -63.716 flat angles C4'-P-C4' energy: -56.387 flat angles P-C4'-P energy: -39.141 tors. eta vs tors. theta energy: -33.488 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: 6 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -917.004047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.004047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.204047 (E_RNA) where: Base-Base interactions energy: -534.265 where: short stacking energy: -218.507 Base-Backbone interact. energy: 3.318 local terms energy: -231.257274 where: bonds (distance) C4'-P energy: -47.819 bonds (distance) P-C4' energy: -42.794 flat angles C4'-P-C4' energy: -70.856 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -46.934 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: 4 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -1427.285148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.285148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.885148 (E_RNA) where: Base-Base interactions energy: -895.735 where: short stacking energy: -368.280 Base-Backbone interact. energy: -0.397 local terms energy: -372.753364 where: bonds (distance) C4'-P energy: -61.126 bonds (distance) P-C4' energy: -63.981 flat angles C4'-P-C4' energy: -81.085 flat angles P-C4'-P energy: -54.672 tors. eta vs tors. theta energy: -111.889 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: 2, replica: 5 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -1405.357424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.357424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.957424 (E_RNA) where: Base-Base interactions energy: -870.207 where: short stacking energy: -374.921 Base-Backbone interact. energy: -0.807 local terms energy: -375.942572 where: bonds (distance) C4'-P energy: -75.221 bonds (distance) P-C4' energy: -63.655 flat angles C4'-P-C4' energy: -71.667 flat angles P-C4'-P energy: -51.993 tors. eta vs tors. theta energy: -113.405 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: 3, replica: 3 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -1330.409002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.409002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.809002 (E_RNA) where: Base-Base interactions energy: -830.421 where: short stacking energy: -340.009 Base-Backbone interact. energy: -2.383 local terms energy: -341.005000 where: bonds (distance) C4'-P energy: -64.759 bonds (distance) P-C4' energy: -55.178 flat angles C4'-P-C4' energy: -77.929 flat angles P-C4'-P energy: -54.407 tors. eta vs tors. theta energy: -88.733 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -1290.897533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.897533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.497533 (E_RNA) where: Base-Base interactions energy: -783.735 where: short stacking energy: -330.762 Base-Backbone interact. energy: -0.310 local terms energy: -348.452665 where: bonds (distance) C4'-P energy: -56.137 bonds (distance) P-C4' energy: -60.289 flat angles C4'-P-C4' energy: -78.372 flat angles P-C4'-P energy: -48.837 tors. eta vs tors. theta energy: -104.818 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: 10 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -1190.910998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.910998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.910998 (E_RNA) where: Base-Base interactions energy: -681.968 where: short stacking energy: -289.517 Base-Backbone interact. energy: -0.506 local terms energy: -355.437099 where: bonds (distance) C4'-P energy: -68.929 bonds (distance) P-C4' energy: -62.639 flat angles C4'-P-C4' energy: -70.366 flat angles P-C4'-P energy: -56.691 tors. eta vs tors. theta energy: -96.813 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: 7 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -1141.747732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.747732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.147732 (E_RNA) where: Base-Base interactions energy: -674.939 where: short stacking energy: -298.464 Base-Backbone interact. energy: 0.019 local terms energy: -310.227670 where: bonds (distance) C4'-P energy: -62.175 bonds (distance) P-C4' energy: -60.410 flat angles C4'-P-C4' energy: -63.703 flat angles P-C4'-P energy: -38.375 tors. eta vs tors. theta energy: -85.564 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: 9 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -995.262900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.262900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.662900 (E_RNA) where: Base-Base interactions energy: -528.404 where: short stacking energy: -231.500 Base-Backbone interact. energy: -2.274 local terms energy: -307.984198 where: bonds (distance) C4'-P energy: -67.770 bonds (distance) P-C4' energy: -63.693 flat angles C4'-P-C4' energy: -70.500 flat angles P-C4'-P energy: -43.001 tors. eta vs tors. theta energy: -63.020 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: 8 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -966.088118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.088118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.488118 (E_RNA) where: Base-Base interactions energy: -536.800 where: short stacking energy: -227.944 Base-Backbone interact. energy: 0.681 local terms energy: -273.368904 where: bonds (distance) C4'-P energy: -61.224 bonds (distance) P-C4' energy: -57.540 flat angles C4'-P-C4' energy: -65.852 flat angles P-C4'-P energy: -37.866 tors. eta vs tors. theta energy: -50.886 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: 1 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -952.329360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.329360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.329360 (E_RNA) where: Base-Base interactions energy: -530.756 where: short stacking energy: -231.823 Base-Backbone interact. energy: -0.171 local terms energy: -268.401799 where: bonds (distance) C4'-P energy: -52.004 bonds (distance) P-C4' energy: -51.478 flat angles C4'-P-C4' energy: -68.083 flat angles P-C4'-P energy: -37.729 tors. eta vs tors. theta energy: -59.108 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: 6 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -908.084513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.084513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.084513 (E_RNA) where: Base-Base interactions energy: -494.595 where: short stacking energy: -204.766 Base-Backbone interact. energy: 3.384 local terms energy: -263.873210 where: bonds (distance) C4'-P energy: -55.692 bonds (distance) P-C4' energy: -54.572 flat angles C4'-P-C4' energy: -66.139 flat angles P-C4'-P energy: -41.989 tors. eta vs tors. theta energy: -45.481 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: 1, replica: 4 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1415.938151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.938151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.338151 (E_RNA) where: Base-Base interactions energy: -896.829 where: short stacking energy: -366.572 Base-Backbone interact. energy: -1.485 local terms energy: -361.024156 where: bonds (distance) C4'-P energy: -61.093 bonds (distance) P-C4' energy: -65.674 flat angles C4'-P-C4' energy: -74.718 flat angles P-C4'-P energy: -50.872 tors. eta vs tors. theta energy: -108.667 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: 2, replica: 5 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -1400.790608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.790608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.190608 (E_RNA) where: Base-Base interactions energy: -873.114 where: short stacking energy: -365.167 Base-Backbone interact. energy: -1.134 local terms energy: -369.942832 where: bonds (distance) C4'-P energy: -67.541 bonds (distance) P-C4' energy: -62.139 flat angles C4'-P-C4' energy: -73.660 flat angles P-C4'-P energy: -53.521 tors. eta vs tors. theta energy: -113.082 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: 182 Temperature: 1.000000 Total energy: -1326.216050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.216050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.816050 (E_RNA) where: Base-Base interactions energy: -802.733 where: short stacking energy: -353.510 Base-Backbone interact. energy: -0.761 local terms energy: -364.322220 where: bonds (distance) C4'-P energy: -71.713 bonds (distance) P-C4' energy: -62.898 flat angles C4'-P-C4' energy: -80.242 flat angles P-C4'-P energy: -46.528 tors. eta vs tors. theta energy: -102.941 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: 3 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -1297.443055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.443055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.643055 (E_RNA) where: Base-Base interactions energy: -795.890 where: short stacking energy: -335.552 Base-Backbone interact. energy: -1.246 local terms energy: -345.506310 where: bonds (distance) C4'-P energy: -62.329 bonds (distance) P-C4' energy: -69.302 flat angles C4'-P-C4' energy: -63.137 flat angles P-C4'-P energy: -52.157 tors. eta vs tors. theta energy: -98.583 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: 182 Temperature: 1.100000 Total energy: -1169.029395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.029395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.629395 (E_RNA) where: Base-Base interactions energy: -704.696 where: short stacking energy: -308.132 Base-Backbone interact. energy: -2.427 local terms energy: -303.506980 where: bonds (distance) C4'-P energy: -55.382 bonds (distance) P-C4' energy: -56.918 flat angles C4'-P-C4' energy: -63.509 flat angles P-C4'-P energy: -44.967 tors. eta vs tors. theta energy: -82.731 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: 182 Temperature: 1.150000 Total energy: -1134.064644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.064644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.264644 (E_RNA) where: Base-Base interactions energy: -675.451 where: short stacking energy: -291.641 Base-Backbone interact. energy: -0.548 local terms energy: -303.265772 where: bonds (distance) C4'-P energy: -51.539 bonds (distance) P-C4' energy: -54.191 flat angles C4'-P-C4' energy: -68.821 flat angles P-C4'-P energy: -48.764 tors. eta vs tors. theta energy: -79.951 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: 8 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -982.776478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.776478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.776478 (E_RNA) where: Base-Base interactions energy: -556.458 where: short stacking energy: -242.466 Base-Backbone interact. energy: 3.928 local terms energy: -277.246198 where: bonds (distance) C4'-P energy: -58.767 bonds (distance) P-C4' energy: -64.819 flat angles C4'-P-C4' energy: -61.545 flat angles P-C4'-P energy: -33.828 tors. eta vs tors. theta energy: -58.288 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: 9 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -980.931446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.931446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.331446 (E_RNA) where: Base-Base interactions energy: -557.302 where: short stacking energy: -232.088 Base-Backbone interact. energy: -1.563 local terms energy: -265.466436 where: bonds (distance) C4'-P energy: -40.993 bonds (distance) P-C4' energy: -59.716 flat angles C4'-P-C4' energy: -60.459 flat angles P-C4'-P energy: -38.868 tors. eta vs tors. theta energy: -65.430 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: 1 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -941.837938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.837938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.437938 (E_RNA) where: Base-Base interactions energy: -527.393 where: short stacking energy: -220.966 Base-Backbone interact. energy: -1.771 local terms energy: -254.273497 where: bonds (distance) C4'-P energy: -54.594 bonds (distance) P-C4' energy: -55.728 flat angles C4'-P-C4' energy: -51.458 flat angles P-C4'-P energy: -46.222 tors. eta vs tors. theta energy: -46.271 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: 6 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -919.300019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.300019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.100019 (E_RNA) where: Base-Base interactions energy: -507.952 where: short stacking energy: -221.591 Base-Backbone interact. energy: -0.977 local terms energy: -259.170987 where: bonds (distance) C4'-P energy: -45.555 bonds (distance) P-C4' energy: -56.425 flat angles C4'-P-C4' energy: -64.071 flat angles P-C4'-P energy: -37.182 tors. eta vs tors. theta energy: -55.937 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: 1, replica: 4 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1416.393086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.393086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.793086 (E_RNA) where: Base-Base interactions energy: -882.349 where: short stacking energy: -372.061 Base-Backbone interact. energy: -0.016 local terms energy: -377.428854 where: bonds (distance) C4'-P energy: -69.159 bonds (distance) P-C4' energy: -58.666 flat angles C4'-P-C4' energy: -75.908 flat angles P-C4'-P energy: -57.929 tors. eta vs tors. theta energy: -115.766 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: 2, replica: 5 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -1381.504984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.504984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.904984 (E_RNA) where: Base-Base interactions energy: -853.609 where: short stacking energy: -364.279 Base-Backbone interact. energy: 0.072 local terms energy: -371.368043 where: bonds (distance) C4'-P energy: -60.630 bonds (distance) P-C4' energy: -63.270 flat angles C4'-P-C4' energy: -73.239 flat angles P-C4'-P energy: -55.862 tors. eta vs tors. theta energy: -118.368 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: 183 Temperature: 1.000000 Total energy: -1309.441222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.441222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.841222 (E_RNA) where: Base-Base interactions energy: -796.835 where: short stacking energy: -339.705 Base-Backbone interact. energy: -1.606 local terms energy: -354.400353 where: bonds (distance) C4'-P energy: -69.824 bonds (distance) P-C4' energy: -58.764 flat angles C4'-P-C4' energy: -73.122 flat angles P-C4'-P energy: -48.047 tors. eta vs tors. theta energy: -104.643 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: 3 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -1274.674531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.674531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.274531 (E_RNA) where: Base-Base interactions energy: -782.247 where: short stacking energy: -332.172 Base-Backbone interact. energy: -3.109 local terms energy: -330.918166 where: bonds (distance) C4'-P energy: -65.833 bonds (distance) P-C4' energy: -61.934 flat angles C4'-P-C4' energy: -64.001 flat angles P-C4'-P energy: -47.348 tors. eta vs tors. theta energy: -91.802 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: 183 Temperature: 1.100000 Total energy: -1130.190942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.190942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.190942 (E_RNA) where: Base-Base interactions energy: -650.522 where: short stacking energy: -281.944 Base-Backbone interact. energy: -0.633 local terms energy: -326.035977 where: bonds (distance) C4'-P energy: -60.769 bonds (distance) P-C4' energy: -68.882 flat angles C4'-P-C4' energy: -66.808 flat angles P-C4'-P energy: -41.402 tors. eta vs tors. theta energy: -88.174 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: 10 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -1126.481655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.481655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.881655 (E_RNA) where: Base-Base interactions energy: -667.512 where: short stacking energy: -276.215 Base-Backbone interact. energy: 0.081 local terms energy: -302.450582 where: bonds (distance) C4'-P energy: -56.529 bonds (distance) P-C4' energy: -53.378 flat angles C4'-P-C4' energy: -68.542 flat angles P-C4'-P energy: -54.495 tors. eta vs tors. theta energy: -69.507 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: 8 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -981.678613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.678613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.878613 (E_RNA) where: Base-Base interactions energy: -550.778 where: short stacking energy: -239.240 Base-Backbone interact. energy: 0.149 local terms energy: -276.248848 where: bonds (distance) C4'-P energy: -54.799 bonds (distance) P-C4' energy: -52.706 flat angles C4'-P-C4' energy: -64.018 flat angles P-C4'-P energy: -39.132 tors. eta vs tors. theta energy: -65.593 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: 1 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -948.566317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.566317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.566317 (E_RNA) where: Base-Base interactions energy: -533.646 where: short stacking energy: -227.876 Base-Backbone interact. energy: 2.824 local terms energy: -264.744861 where: bonds (distance) C4'-P energy: -60.392 bonds (distance) P-C4' energy: -60.414 flat angles C4'-P-C4' energy: -65.941 flat angles P-C4'-P energy: -37.020 tors. eta vs tors. theta energy: -40.977 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: 9 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -935.953876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.953876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.353876 (E_RNA) where: Base-Base interactions energy: -496.463 where: short stacking energy: -221.728 Base-Backbone interact. energy: -0.122 local terms energy: -291.769366 where: bonds (distance) C4'-P energy: -57.222 bonds (distance) P-C4' energy: -61.403 flat angles C4'-P-C4' energy: -65.826 flat angles P-C4'-P energy: -42.670 tors. eta vs tors. theta energy: -64.648 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: 6 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -943.662291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.662291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.062291 (E_RNA) where: Base-Base interactions energy: -537.179 where: short stacking energy: -236.399 Base-Backbone interact. energy: -0.693 local terms energy: -249.190195 where: bonds (distance) C4'-P energy: -52.864 bonds (distance) P-C4' energy: -55.685 flat angles C4'-P-C4' energy: -54.670 flat angles P-C4'-P energy: -29.622 tors. eta vs tors. theta energy: -56.349 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: 5 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1433.263545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.263545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.663545 (E_RNA) where: Base-Base interactions energy: -887.650 where: short stacking energy: -376.066 Base-Backbone interact. energy: -1.832 local terms energy: -387.181523 where: bonds (distance) C4'-P energy: -69.055 bonds (distance) P-C4' energy: -63.414 flat angles C4'-P-C4' energy: -82.990 flat angles P-C4'-P energy: -54.014 tors. eta vs tors. theta energy: -117.709 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: 2, replica: 4 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -1384.871654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.871654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.471654 (E_RNA) where: Base-Base interactions energy: -836.014 where: short stacking energy: -355.830 Base-Backbone interact. energy: 0.624 local terms energy: -391.082238 where: bonds (distance) C4'-P energy: -68.939 bonds (distance) P-C4' energy: -78.180 flat angles C4'-P-C4' energy: -82.593 flat angles P-C4'-P energy: -53.853 tors. eta vs tors. theta energy: -107.518 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: 3, replica: 2 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -1325.210280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.210280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.610280 (E_RNA) where: Base-Base interactions energy: -794.721 where: short stacking energy: -343.172 Base-Backbone interact. energy: -0.300 local terms energy: -373.589848 where: bonds (distance) C4'-P energy: -68.489 bonds (distance) P-C4' energy: -64.450 flat angles C4'-P-C4' energy: -75.673 flat angles P-C4'-P energy: -53.824 tors. eta vs tors. theta energy: -111.153 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: 3 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -1274.509819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.509819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.109819 (E_RNA) where: Base-Base interactions energy: -795.019 where: short stacking energy: -332.885 Base-Backbone interact. energy: -2.420 local terms energy: -318.670536 where: bonds (distance) C4'-P energy: -48.691 bonds (distance) P-C4' energy: -57.668 flat angles C4'-P-C4' energy: -73.109 flat angles P-C4'-P energy: -47.670 tors. eta vs tors. theta energy: -91.533 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: 184 Temperature: 1.100000 Total energy: -1150.901556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.901556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.301556 (E_RNA) where: Base-Base interactions energy: -656.183 where: short stacking energy: -291.570 Base-Backbone interact. energy: -0.891 local terms energy: -337.228292 where: bonds (distance) C4'-P energy: -65.246 bonds (distance) P-C4' energy: -62.369 flat angles C4'-P-C4' energy: -78.048 flat angles P-C4'-P energy: -53.060 tors. eta vs tors. theta energy: -78.504 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: 184 Temperature: 1.150000 Total energy: -1139.944077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.944077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.344077 (E_RNA) where: Base-Base interactions energy: -661.230 where: short stacking energy: -271.763 Base-Backbone interact. energy: -2.572 local terms energy: -319.541913 where: bonds (distance) C4'-P energy: -70.086 bonds (distance) P-C4' energy: -63.134 flat angles C4'-P-C4' energy: -61.366 flat angles P-C4'-P energy: -43.532 tors. eta vs tors. theta energy: -81.425 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: 1 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -985.459480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.459480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.859480 (E_RNA) where: Base-Base interactions energy: -564.844 where: short stacking energy: -248.029 Base-Backbone interact. energy: -1.666 local terms energy: -262.348671 where: bonds (distance) C4'-P energy: -60.851 bonds (distance) P-C4' energy: -49.051 flat angles C4'-P-C4' energy: -59.384 flat angles P-C4'-P energy: -28.923 tors. eta vs tors. theta energy: -64.140 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: 8 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -994.665713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.665713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.265713 (E_RNA) where: Base-Base interactions energy: -560.117 where: short stacking energy: -262.216 Base-Backbone interact. energy: -1.940 local terms energy: -274.208981 where: bonds (distance) C4'-P energy: -58.985 bonds (distance) P-C4' energy: -56.205 flat angles C4'-P-C4' energy: -50.423 flat angles P-C4'-P energy: -35.506 tors. eta vs tors. theta energy: -73.089 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: 9, replica: 6 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -942.941112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.941112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.341112 (E_RNA) where: Base-Base interactions energy: -529.631 where: short stacking energy: -221.058 Base-Backbone interact. energy: -0.328 local terms energy: -256.381389 where: bonds (distance) C4'-P energy: -54.447 bonds (distance) P-C4' energy: -55.511 flat angles C4'-P-C4' energy: -59.341 flat angles P-C4'-P energy: -34.271 tors. eta vs tors. theta energy: -52.811 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: 9 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -907.124653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.124653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.324653 (E_RNA) where: Base-Base interactions energy: -494.392 where: short stacking energy: -226.812 Base-Backbone interact. energy: -0.501 local terms energy: -257.432123 where: bonds (distance) C4'-P energy: -60.350 bonds (distance) P-C4' energy: -48.820 flat angles C4'-P-C4' energy: -62.155 flat angles P-C4'-P energy: -38.902 tors. eta vs tors. theta energy: -47.205 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: 185 Temperature: 0.900000 Total energy: -1417.759638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.759638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.959638 (E_RNA) where: Base-Base interactions energy: -886.509 where: short stacking energy: -373.067 Base-Backbone interact. energy: -0.040 local terms energy: -376.410667 where: bonds (distance) C4'-P energy: -64.563 bonds (distance) P-C4' energy: -66.151 flat angles C4'-P-C4' energy: -76.302 flat angles P-C4'-P energy: -50.812 tors. eta vs tors. theta energy: -118.582 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: 2, replica: 4 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -1387.122105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.122105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.122105 (E_RNA) where: Base-Base interactions energy: -867.923 where: short stacking energy: -378.012 Base-Backbone interact. energy: 0.555 local terms energy: -366.754805 where: bonds (distance) C4'-P energy: -61.127 bonds (distance) P-C4' energy: -68.507 flat angles C4'-P-C4' energy: -73.666 flat angles P-C4'-P energy: -44.341 tors. eta vs tors. theta energy: -119.114 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: 185 Temperature: 1.000000 Total energy: -1331.002967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.002967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.602967 (E_RNA) where: Base-Base interactions energy: -803.497 where: short stacking energy: -338.178 Base-Backbone interact. energy: -0.772 local terms energy: -368.333993 where: bonds (distance) C4'-P energy: -64.262 bonds (distance) P-C4' energy: -69.986 flat angles C4'-P-C4' energy: -75.017 flat angles P-C4'-P energy: -49.922 tors. eta vs tors. theta energy: -109.147 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: 3 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -1304.640534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.640534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.240534 (E_RNA) where: Base-Base interactions energy: -798.375 where: short stacking energy: -341.088 Base-Backbone interact. energy: 0.218 local terms energy: -348.084127 where: bonds (distance) C4'-P energy: -61.402 bonds (distance) P-C4' energy: -64.121 flat angles C4'-P-C4' energy: -69.797 flat angles P-C4'-P energy: -50.130 tors. eta vs tors. theta energy: -102.634 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: 185 Temperature: 1.100000 Total energy: -1124.314255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.314255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.514255 (E_RNA) where: Base-Base interactions energy: -672.453 where: short stacking energy: -297.851 Base-Backbone interact. energy: -1.354 local terms energy: -295.707541 where: bonds (distance) C4'-P energy: -53.338 bonds (distance) P-C4' energy: -49.167 flat angles C4'-P-C4' energy: -66.827 flat angles P-C4'-P energy: -46.059 tors. eta vs tors. theta energy: -80.317 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: 185 Temperature: 1.150000 Total energy: -1124.987942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.987942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.587942 (E_RNA) where: Base-Base interactions energy: -654.453 where: short stacking energy: -281.400 Base-Backbone interact. energy: -0.899 local terms energy: -311.235935 where: bonds (distance) C4'-P energy: -63.653 bonds (distance) P-C4' energy: -63.957 flat angles C4'-P-C4' energy: -63.021 flat angles P-C4'-P energy: -42.347 tors. eta vs tors. theta energy: -78.258 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: 1 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -1003.947616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.947616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.947616 (E_RNA) where: Base-Base interactions energy: -562.641 where: short stacking energy: -252.665 Base-Backbone interact. energy: -0.101 local terms energy: -288.206148 where: bonds (distance) C4'-P energy: -57.458 bonds (distance) P-C4' energy: -62.039 flat angles C4'-P-C4' energy: -63.915 flat angles P-C4'-P energy: -40.067 tors. eta vs tors. theta energy: -64.728 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: 6 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -952.155492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.155492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.755492 (E_RNA) where: Base-Base interactions energy: -526.375 where: short stacking energy: -229.390 Base-Backbone interact. energy: 1.844 local terms energy: -269.225063 where: bonds (distance) C4'-P energy: -54.606 bonds (distance) P-C4' energy: -61.055 flat angles C4'-P-C4' energy: -60.572 flat angles P-C4'-P energy: -40.141 tors. eta vs tors. theta energy: -52.851 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: 9, replica: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -921.256026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.256026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.656026 (E_RNA) where: Base-Base interactions energy: -503.459 where: short stacking energy: -225.818 Base-Backbone interact. energy: -0.321 local terms energy: -260.876506 where: bonds (distance) C4'-P energy: -61.683 bonds (distance) P-C4' energy: -59.296 flat angles C4'-P-C4' energy: -52.702 flat angles P-C4'-P energy: -27.982 tors. eta vs tors. theta energy: -59.213 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: 9 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -923.799562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.799562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.999562 (E_RNA) where: Base-Base interactions energy: -512.168 where: short stacking energy: -218.486 Base-Backbone interact. energy: 0.807 local terms energy: -257.638655 where: bonds (distance) C4'-P energy: -49.126 bonds (distance) P-C4' energy: -58.555 flat angles C4'-P-C4' energy: -59.180 flat angles P-C4'-P energy: -37.427 tors. eta vs tors. theta energy: -53.351 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: 4 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1427.967307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.967307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.567307 (E_RNA) where: Base-Base interactions energy: -884.590 where: short stacking energy: -379.264 Base-Backbone interact. energy: -0.581 local terms energy: -384.396538 where: bonds (distance) C4'-P energy: -72.981 bonds (distance) P-C4' energy: -48.325 flat angles C4'-P-C4' energy: -81.620 flat angles P-C4'-P energy: -61.951 tors. eta vs tors. theta energy: -119.520 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: 2, replica: 5 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -1402.865566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.865566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.465566 (E_RNA) where: Base-Base interactions energy: -873.918 where: short stacking energy: -364.646 Base-Backbone interact. energy: -1.138 local terms energy: -369.409419 where: bonds (distance) C4'-P energy: -67.599 bonds (distance) P-C4' energy: -61.932 flat angles C4'-P-C4' energy: -77.682 flat angles P-C4'-P energy: -50.995 tors. eta vs tors. theta energy: -111.202 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: 3, replica: 2 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -1329.647486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.647486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.647486 (E_RNA) where: Base-Base interactions energy: -808.039 where: short stacking energy: -356.550 Base-Backbone interact. energy: -1.613 local terms energy: -366.994934 where: bonds (distance) C4'-P energy: -60.694 bonds (distance) P-C4' energy: -71.156 flat angles C4'-P-C4' energy: -69.670 flat angles P-C4'-P energy: -52.490 tors. eta vs tors. theta energy: -112.985 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: 3 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -1292.668969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.668969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.068969 (E_RNA) where: Base-Base interactions energy: -794.760 where: short stacking energy: -327.965 Base-Backbone interact. energy: -1.960 local terms energy: -339.349175 where: bonds (distance) C4'-P energy: -55.386 bonds (distance) P-C4' energy: -57.034 flat angles C4'-P-C4' energy: -72.211 flat angles P-C4'-P energy: -56.002 tors. eta vs tors. theta energy: -98.717 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: 7 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -1164.073055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.073055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.473055 (E_RNA) where: Base-Base interactions energy: -693.673 where: short stacking energy: -302.448 Base-Backbone interact. energy: 1.054 local terms energy: -314.853590 where: bonds (distance) C4'-P energy: -53.240 bonds (distance) P-C4' energy: -65.902 flat angles C4'-P-C4' energy: -66.869 flat angles P-C4'-P energy: -46.595 tors. eta vs tors. theta energy: -82.247 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: 186 Temperature: 1.150000 Total energy: -1123.227659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.227659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.627659 (E_RNA) where: Base-Base interactions energy: -652.910 where: short stacking energy: -262.184 Base-Backbone interact. energy: 0.200 local terms energy: -313.918036 where: bonds (distance) C4'-P energy: -69.639 bonds (distance) P-C4' energy: -64.536 flat angles C4'-P-C4' energy: -65.574 flat angles P-C4'-P energy: -46.804 tors. eta vs tors. theta energy: -67.364 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: 1 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -1023.847543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.847543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.047543 (E_RNA) where: Base-Base interactions energy: -570.205 where: short stacking energy: -243.996 Base-Backbone interact. energy: 2.591 local terms energy: -301.433770 where: bonds (distance) C4'-P energy: -63.180 bonds (distance) P-C4' energy: -52.133 flat angles C4'-P-C4' energy: -66.947 flat angles P-C4'-P energy: -45.685 tors. eta vs tors. theta energy: -73.489 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: 8, replica: 6 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -976.765053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.765053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.365053 (E_RNA) where: Base-Base interactions energy: -552.355 where: short stacking energy: -229.877 Base-Backbone interact. energy: 2.091 local terms energy: -268.100628 where: bonds (distance) C4'-P energy: -55.951 bonds (distance) P-C4' energy: -52.882 flat angles C4'-P-C4' energy: -68.412 flat angles P-C4'-P energy: -30.028 tors. eta vs tors. theta energy: -60.827 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: 9, replica: 9 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -928.378279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.378279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.778279 (E_RNA) where: Base-Base interactions energy: -505.334 where: short stacking energy: -212.539 Base-Backbone interact. energy: -1.705 local terms energy: -264.739211 where: bonds (distance) C4'-P energy: -53.197 bonds (distance) P-C4' energy: -62.441 flat angles C4'-P-C4' energy: -64.321 flat angles P-C4'-P energy: -36.718 tors. eta vs tors. theta energy: -48.063 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: 8 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -915.908809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.908809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.308809 (E_RNA) where: Base-Base interactions energy: -503.404 where: short stacking energy: -203.911 Base-Backbone interact. energy: 2.523 local terms energy: -258.427488 where: bonds (distance) C4'-P energy: -42.835 bonds (distance) P-C4' energy: -58.969 flat angles C4'-P-C4' energy: -65.949 flat angles P-C4'-P energy: -42.679 tors. eta vs tors. theta energy: -47.995 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: 4 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1394.961639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.961639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.761639 (E_RNA) where: Base-Base interactions energy: -878.296 where: short stacking energy: -386.897 Base-Backbone interact. energy: -0.468 local terms energy: -364.997478 where: bonds (distance) C4'-P energy: -66.340 bonds (distance) P-C4' energy: -61.667 flat angles C4'-P-C4' energy: -76.882 flat angles P-C4'-P energy: -47.334 tors. eta vs tors. theta energy: -112.775 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: 2, replica: 5 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -1424.934022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.934022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.534022 (E_RNA) where: Base-Base interactions energy: -902.540 where: short stacking energy: -378.245 Base-Backbone interact. energy: -2.213 local terms energy: -361.781723 where: bonds (distance) C4'-P energy: -56.425 bonds (distance) P-C4' energy: -59.662 flat angles C4'-P-C4' energy: -80.838 flat angles P-C4'-P energy: -51.071 tors. eta vs tors. theta energy: -113.786 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: 3, replica: 2 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -1321.426288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.426288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.026288 (E_RNA) where: Base-Base interactions energy: -799.459 where: short stacking energy: -349.760 Base-Backbone interact. energy: -0.024 local terms energy: -363.543394 where: bonds (distance) C4'-P energy: -65.364 bonds (distance) P-C4' energy: -64.939 flat angles C4'-P-C4' energy: -73.696 flat angles P-C4'-P energy: -53.031 tors. eta vs tors. theta energy: -106.513 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: 3 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -1274.701265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.701265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.301265 (E_RNA) where: Base-Base interactions energy: -790.112 where: short stacking energy: -322.009 Base-Backbone interact. energy: -0.253 local terms energy: -325.936148 where: bonds (distance) C4'-P energy: -55.159 bonds (distance) P-C4' energy: -62.268 flat angles C4'-P-C4' energy: -69.940 flat angles P-C4'-P energy: -46.863 tors. eta vs tors. theta energy: -91.705 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: 187 Temperature: 1.100000 Total energy: -1203.071228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.071228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.071228 (E_RNA) where: Base-Base interactions energy: -723.107 where: short stacking energy: -311.043 Base-Backbone interact. energy: -2.158 local terms energy: -324.806763 where: bonds (distance) C4'-P energy: -61.373 bonds (distance) P-C4' energy: -59.148 flat angles C4'-P-C4' energy: -74.864 flat angles P-C4'-P energy: -41.846 tors. eta vs tors. theta energy: -87.576 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: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -1117.761993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.761993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.761993 (E_RNA) where: Base-Base interactions energy: -668.383 where: short stacking energy: -283.946 Base-Backbone interact. energy: -1.557 local terms energy: -294.822131 where: bonds (distance) C4'-P energy: -57.860 bonds (distance) P-C4' energy: -51.329 flat angles C4'-P-C4' energy: -61.353 flat angles P-C4'-P energy: -40.974 tors. eta vs tors. theta energy: -83.306 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: 1 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -1049.770427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.770427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.370427 (E_RNA) where: Base-Base interactions energy: -625.768 where: short stacking energy: -266.991 Base-Backbone interact. energy: -0.513 local terms energy: -274.089083 where: bonds (distance) C4'-P energy: -57.386 bonds (distance) P-C4' energy: -55.807 flat angles C4'-P-C4' energy: -62.494 flat angles P-C4'-P energy: -38.533 tors. eta vs tors. theta energy: -59.870 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: 6 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -980.764174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.764174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.964174 (E_RNA) where: Base-Base interactions energy: -562.003 where: short stacking energy: -239.944 Base-Backbone interact. energy: 2.309 local terms energy: -266.270104 where: bonds (distance) C4'-P energy: -54.425 bonds (distance) P-C4' energy: -46.021 flat angles C4'-P-C4' energy: -65.258 flat angles P-C4'-P energy: -44.894 tors. eta vs tors. theta energy: -55.672 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: 9 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -924.007816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.007816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.407816 (E_RNA) where: Base-Base interactions energy: -507.580 where: short stacking energy: -209.069 Base-Backbone interact. energy: -0.715 local terms energy: -259.112566 where: bonds (distance) C4'-P energy: -56.027 bonds (distance) P-C4' energy: -52.540 flat angles C4'-P-C4' energy: -63.073 flat angles P-C4'-P energy: -36.954 tors. eta vs tors. theta energy: -50.518 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: 8 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -882.445459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.445459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.645459 (E_RNA) where: Base-Base interactions energy: -476.424 where: short stacking energy: -187.583 Base-Backbone interact. energy: -0.550 local terms energy: -250.672422 where: bonds (distance) C4'-P energy: -60.095 bonds (distance) P-C4' energy: -56.641 flat angles C4'-P-C4' energy: -55.876 flat angles P-C4'-P energy: -41.637 tors. eta vs tors. theta energy: -36.423 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: 188 Temperature: 0.900000 Total energy: -1431.076140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.076140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.676140 (E_RNA) where: Base-Base interactions energy: -892.076 where: short stacking energy: -370.726 Base-Backbone interact. energy: -1.656 local terms energy: -378.943852 where: bonds (distance) C4'-P energy: -70.755 bonds (distance) P-C4' energy: -59.931 flat angles C4'-P-C4' energy: -83.596 flat angles P-C4'-P energy: -46.406 tors. eta vs tors. theta energy: -118.256 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: 2, replica: 4 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -1387.871578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.871578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.271578 (E_RNA) where: Base-Base interactions energy: -870.546 where: short stacking energy: -361.599 Base-Backbone interact. energy: -0.427 local terms energy: -360.298527 where: bonds (distance) C4'-P energy: -59.802 bonds (distance) P-C4' energy: -61.984 flat angles C4'-P-C4' energy: -71.658 flat angles P-C4'-P energy: -52.250 tors. eta vs tors. theta energy: -114.604 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: 3 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -1312.473674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.473674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.873674 (E_RNA) where: Base-Base interactions energy: -808.257 where: short stacking energy: -327.476 Base-Backbone interact. energy: -1.352 local terms energy: -346.264669 where: bonds (distance) C4'-P energy: -57.271 bonds (distance) P-C4' energy: -66.379 flat angles C4'-P-C4' energy: -71.410 flat angles P-C4'-P energy: -50.565 tors. eta vs tors. theta energy: -100.640 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -1307.945771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.945771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.545770 (E_RNA) where: Base-Base interactions energy: -800.114 where: short stacking energy: -346.880 Base-Backbone interact. energy: -1.039 local terms energy: -348.392797 where: bonds (distance) C4'-P energy: -57.804 bonds (distance) P-C4' energy: -70.236 flat angles C4'-P-C4' energy: -70.416 flat angles P-C4'-P energy: -42.009 tors. eta vs tors. theta energy: -107.928 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: 10 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -1160.903227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.903227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.903227 (E_RNA) where: Base-Base interactions energy: -682.825 where: short stacking energy: -300.859 Base-Backbone interact. energy: 2.183 local terms energy: -327.261301 where: bonds (distance) C4'-P energy: -59.642 bonds (distance) P-C4' energy: -64.007 flat angles C4'-P-C4' energy: -72.744 flat angles P-C4'-P energy: -48.509 tors. eta vs tors. theta energy: -82.359 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: 6, replica: 7 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -1147.167760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.167760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.367760 (E_RNA) where: Base-Base interactions energy: -699.518 where: short stacking energy: -289.352 Base-Backbone interact. energy: -2.592 local terms energy: -290.257347 where: bonds (distance) C4'-P energy: -63.023 bonds (distance) P-C4' energy: -54.340 flat angles C4'-P-C4' energy: -59.118 flat angles P-C4'-P energy: -33.509 tors. eta vs tors. theta energy: -80.267 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: 1 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -1118.138956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.138956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.338956 (E_RNA) where: Base-Base interactions energy: -655.621 where: short stacking energy: -280.631 Base-Backbone interact. energy: -1.172 local terms energy: -306.545714 where: bonds (distance) C4'-P energy: -63.184 bonds (distance) P-C4' energy: -58.844 flat angles C4'-P-C4' energy: -57.386 flat angles P-C4'-P energy: -46.895 tors. eta vs tors. theta energy: -80.237 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: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -980.510015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.510015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.710015 (E_RNA) where: Base-Base interactions energy: -579.217 where: short stacking energy: -244.394 Base-Backbone interact. energy: 2.837 local terms energy: -249.329956 where: bonds (distance) C4'-P energy: -47.485 bonds (distance) P-C4' energy: -61.462 flat angles C4'-P-C4' energy: -59.465 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -55.083 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: 8 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -928.581270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.581270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.181270 (E_RNA) where: Base-Base interactions energy: -507.075 where: short stacking energy: -217.536 Base-Backbone interact. energy: -0.413 local terms energy: -262.693360 where: bonds (distance) C4'-P energy: -49.170 bonds (distance) P-C4' energy: -54.392 flat angles C4'-P-C4' energy: -64.038 flat angles P-C4'-P energy: -38.879 tors. eta vs tors. theta energy: -56.214 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: 188 Temperature: 1.350000 Total energy: -910.054867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.054867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.054867 (E_RNA) where: Base-Base interactions energy: -522.415 where: short stacking energy: -219.942 Base-Backbone interact. energy: -0.169 local terms energy: -234.470890 where: bonds (distance) C4'-P energy: -40.433 bonds (distance) P-C4' energy: -53.168 flat angles C4'-P-C4' energy: -61.045 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -55.133 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: 1, replica: 5 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1419.420998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.420998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.620998 (E_RNA) where: Base-Base interactions energy: -888.491 where: short stacking energy: -384.787 Base-Backbone interact. energy: -1.242 local terms energy: -374.887925 where: bonds (distance) C4'-P energy: -61.319 bonds (distance) P-C4' energy: -67.952 flat angles C4'-P-C4' energy: -81.199 flat angles P-C4'-P energy: -55.127 tors. eta vs tors. theta energy: -109.291 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: 2, replica: 4 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -1390.598511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.598511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.198511 (E_RNA) where: Base-Base interactions energy: -858.732 where: short stacking energy: -354.812 Base-Backbone interact. energy: -0.473 local terms energy: -372.993334 where: bonds (distance) C4'-P energy: -66.963 bonds (distance) P-C4' energy: -72.345 flat angles C4'-P-C4' energy: -79.165 flat angles P-C4'-P energy: -47.556 tors. eta vs tors. theta energy: -106.964 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: 3, replica: 3 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -1317.913666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.913666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.313666 (E_RNA) where: Base-Base interactions energy: -801.981 where: short stacking energy: -345.944 Base-Backbone interact. energy: -2.710 local terms energy: -356.622939 where: bonds (distance) C4'-P energy: -67.479 bonds (distance) P-C4' energy: -66.346 flat angles C4'-P-C4' energy: -69.485 flat angles P-C4'-P energy: -50.647 tors. eta vs tors. theta energy: -102.666 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -1312.870509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.870509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.870509 (E_RNA) where: Base-Base interactions energy: -805.886 where: short stacking energy: -350.624 Base-Backbone interact. energy: -0.675 local terms energy: -353.309355 where: bonds (distance) C4'-P energy: -63.878 bonds (distance) P-C4' energy: -60.060 flat angles C4'-P-C4' energy: -70.220 flat angles P-C4'-P energy: -53.940 tors. eta vs tors. theta energy: -105.211 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: 189 Temperature: 1.100000 Total energy: -1152.889229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.889229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.289229 (E_RNA) where: Base-Base interactions energy: -669.920 where: short stacking energy: -279.472 Base-Backbone interact. energy: 1.648 local terms energy: -328.017973 where: bonds (distance) C4'-P energy: -54.454 bonds (distance) P-C4' energy: -64.894 flat angles C4'-P-C4' energy: -75.510 flat angles P-C4'-P energy: -51.949 tors. eta vs tors. theta energy: -81.212 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: 7 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -1139.020542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.020542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.820542 (E_RNA) where: Base-Base interactions energy: -685.668 where: short stacking energy: -277.848 Base-Backbone interact. energy: 0.543 local terms energy: -302.695430 where: bonds (distance) C4'-P energy: -57.252 bonds (distance) P-C4' energy: -51.194 flat angles C4'-P-C4' energy: -70.227 flat angles P-C4'-P energy: -47.586 tors. eta vs tors. theta energy: -76.438 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: 1 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -1064.316858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.316858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.516858 (E_RNA) where: Base-Base interactions energy: -621.933 where: short stacking energy: -256.469 Base-Backbone interact. energy: -1.218 local terms energy: -286.365354 where: bonds (distance) C4'-P energy: -57.611 bonds (distance) P-C4' energy: -58.097 flat angles C4'-P-C4' energy: -68.344 flat angles P-C4'-P energy: -37.890 tors. eta vs tors. theta energy: -64.424 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: 8 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -954.330377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.330377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.330377 (E_RNA) where: Base-Base interactions energy: -553.605 where: short stacking energy: -248.491 Base-Backbone interact. energy: 1.745 local terms energy: -249.470706 where: bonds (distance) C4'-P energy: -40.850 bonds (distance) P-C4' energy: -47.691 flat angles C4'-P-C4' energy: -60.205 flat angles P-C4'-P energy: -41.665 tors. eta vs tors. theta energy: -59.060 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: 9, replica: 6 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -968.889059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.889059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.889059 (E_RNA) where: Base-Base interactions energy: -556.617 where: short stacking energy: -238.455 Base-Backbone interact. energy: 1.802 local terms energy: -261.074783 where: bonds (distance) C4'-P energy: -55.974 bonds (distance) P-C4' energy: -70.290 flat angles C4'-P-C4' energy: -55.441 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -56.970 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: 9 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -880.562307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.562307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.162307 (E_RNA) where: Base-Base interactions energy: -495.200 where: short stacking energy: -206.057 Base-Backbone interact. energy: 5.871 local terms energy: -241.832614 where: bonds (distance) C4'-P energy: -58.877 bonds (distance) P-C4' energy: -57.346 flat angles C4'-P-C4' energy: -50.172 flat angles P-C4'-P energy: -30.621 tors. eta vs tors. theta energy: -44.816 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: 4 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1392.666974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.666974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.866974 (E_RNA) where: Base-Base interactions energy: -846.514 where: short stacking energy: -339.897 Base-Backbone interact. energy: -1.466 local terms energy: -389.887461 where: bonds (distance) C4'-P energy: -64.797 bonds (distance) P-C4' energy: -74.682 flat angles C4'-P-C4' energy: -82.559 flat angles P-C4'-P energy: -55.345 tors. eta vs tors. theta energy: -112.505 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: 2, replica: 5 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -1401.962103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.962103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.562103 (E_RNA) where: Base-Base interactions energy: -879.710 where: short stacking energy: -364.819 Base-Backbone interact. energy: -1.456 local terms energy: -362.396170 where: bonds (distance) C4'-P energy: -61.869 bonds (distance) P-C4' energy: -63.581 flat angles C4'-P-C4' energy: -76.836 flat angles P-C4'-P energy: -49.674 tors. eta vs tors. theta energy: -110.436 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: 3, replica: 2 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -1327.006618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.006618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.406618 (E_RNA) where: Base-Base interactions energy: -797.890 where: short stacking energy: -337.669 Base-Backbone interact. energy: -1.004 local terms energy: -371.512571 where: bonds (distance) C4'-P energy: -70.532 bonds (distance) P-C4' energy: -64.902 flat angles C4'-P-C4' energy: -73.008 flat angles P-C4'-P energy: -59.887 tors. eta vs tors. theta energy: -103.184 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: 3 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -1290.213392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.213392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.613392 (E_RNA) where: Base-Base interactions energy: -797.311 where: short stacking energy: -316.974 Base-Backbone interact. energy: -0.204 local terms energy: -336.098678 where: bonds (distance) C4'-P energy: -61.106 bonds (distance) P-C4' energy: -58.973 flat angles C4'-P-C4' energy: -75.261 flat angles P-C4'-P energy: -54.337 tors. eta vs tors. theta energy: -86.422 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: 7 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -1159.130288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.130288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.530288 (E_RNA) where: Base-Base interactions energy: -677.740 where: short stacking energy: -273.675 Base-Backbone interact. energy: -0.925 local terms energy: -323.865585 where: bonds (distance) C4'-P energy: -62.542 bonds (distance) P-C4' energy: -61.586 flat angles C4'-P-C4' energy: -76.857 flat angles P-C4'-P energy: -49.330 tors. eta vs tors. theta energy: -73.551 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: 190 Temperature: 1.150000 Total energy: -1123.188261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.188261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.788261 (E_RNA) where: Base-Base interactions energy: -671.906 where: short stacking energy: -286.500 Base-Backbone interact. energy: -0.959 local terms energy: -291.923036 where: bonds (distance) C4'-P energy: -55.247 bonds (distance) P-C4' energy: -51.702 flat angles C4'-P-C4' energy: -62.376 flat angles P-C4'-P energy: -44.906 tors. eta vs tors. theta energy: -77.693 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: 1 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -1090.574628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.574628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.774628 (E_RNA) where: Base-Base interactions energy: -638.388 where: short stacking energy: -287.185 Base-Backbone interact. energy: -1.272 local terms energy: -296.114644 where: bonds (distance) C4'-P energy: -48.752 bonds (distance) P-C4' energy: -68.293 flat angles C4'-P-C4' energy: -59.489 flat angles P-C4'-P energy: -47.375 tors. eta vs tors. theta energy: -72.206 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: 8 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -949.310573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.310573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.510573 (E_RNA) where: Base-Base interactions energy: -530.410 where: short stacking energy: -211.175 Base-Backbone interact. energy: -0.856 local terms energy: -263.245169 where: bonds (distance) C4'-P energy: -57.671 bonds (distance) P-C4' energy: -59.489 flat angles C4'-P-C4' energy: -56.210 flat angles P-C4'-P energy: -35.344 tors. eta vs tors. theta energy: -54.531 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: 6 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -938.799506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.799506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.599506 (E_RNA) where: Base-Base interactions energy: -533.931 where: short stacking energy: -205.597 Base-Backbone interact. energy: 3.468 local terms energy: -257.135978 where: bonds (distance) C4'-P energy: -60.054 bonds (distance) P-C4' energy: -62.765 flat angles C4'-P-C4' energy: -56.375 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -51.423 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: 10, replica: 9 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -914.893560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.893560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.493560 (E_RNA) where: Base-Base interactions energy: -512.616 where: short stacking energy: -213.678 Base-Backbone interact. energy: -1.757 local terms energy: -242.120627 where: bonds (distance) C4'-P energy: -45.289 bonds (distance) P-C4' energy: -52.065 flat angles C4'-P-C4' energy: -63.728 flat angles P-C4'-P energy: -34.887 tors. eta vs tors. theta energy: -46.151 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: 4 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1402.000209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.000209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.600209 (E_RNA) where: Base-Base interactions energy: -863.911 where: short stacking energy: -352.813 Base-Backbone interact. energy: -0.040 local terms energy: -379.649597 where: bonds (distance) C4'-P energy: -68.754 bonds (distance) P-C4' energy: -65.638 flat angles C4'-P-C4' energy: -79.392 flat angles P-C4'-P energy: -53.271 tors. eta vs tors. theta energy: -112.594 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: 2, replica: 5 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -1406.968962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.968962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.368962 (E_RNA) where: Base-Base interactions energy: -870.363 where: short stacking energy: -371.221 Base-Backbone interact. energy: -0.736 local terms energy: -379.270230 where: bonds (distance) C4'-P energy: -67.881 bonds (distance) P-C4' energy: -73.544 flat angles C4'-P-C4' energy: -75.809 flat angles P-C4'-P energy: -49.266 tors. eta vs tors. theta energy: -112.769 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: 191 Temperature: 1.000000 Total energy: -1380.164754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.164754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.764754 (E_RNA) where: Base-Base interactions energy: -830.414 where: short stacking energy: -355.267 Base-Backbone interact. energy: 0.513 local terms energy: -391.863959 where: bonds (distance) C4'-P energy: -65.779 bonds (distance) P-C4' energy: -73.727 flat angles C4'-P-C4' energy: -76.655 flat angles P-C4'-P energy: -57.576 tors. eta vs tors. theta energy: -118.127 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: 191 Temperature: 1.050000 Total energy: -1186.656658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.656658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.856658 (E_RNA) where: Base-Base interactions energy: -707.619 where: short stacking energy: -310.546 Base-Backbone interact. energy: -0.542 local terms energy: -323.695378 where: bonds (distance) C4'-P energy: -58.219 bonds (distance) P-C4' energy: -58.006 flat angles C4'-P-C4' energy: -75.974 flat angles P-C4'-P energy: -47.467 tors. eta vs tors. theta energy: -84.030 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: 3 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -1213.829298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.829298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.829298 (E_RNA) where: Base-Base interactions energy: -743.627 where: short stacking energy: -300.456 Base-Backbone interact. energy: 1.702 local terms energy: -318.903998 where: bonds (distance) C4'-P energy: -54.353 bonds (distance) P-C4' energy: -70.714 flat angles C4'-P-C4' energy: -67.202 flat angles P-C4'-P energy: -44.618 tors. eta vs tors. theta energy: -82.017 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: 10 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -1155.163579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.163579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.163579 (E_RNA) where: Base-Base interactions energy: -685.072 where: short stacking energy: -294.542 Base-Backbone interact. energy: -0.673 local terms energy: -316.417838 where: bonds (distance) C4'-P energy: -51.519 bonds (distance) P-C4' energy: -60.688 flat angles C4'-P-C4' energy: -71.230 flat angles P-C4'-P energy: -54.574 tors. eta vs tors. theta energy: -78.407 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: 1 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -1083.588287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.588287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.988287 (E_RNA) where: Base-Base interactions energy: -646.676 where: short stacking energy: -280.436 Base-Backbone interact. energy: 3.004 local terms energy: -292.316354 where: bonds (distance) C4'-P energy: -53.854 bonds (distance) P-C4' energy: -48.622 flat angles C4'-P-C4' energy: -55.676 flat angles P-C4'-P energy: -48.103 tors. eta vs tors. theta energy: -86.061 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: 8 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -984.322424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.322424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.122424 (E_RNA) where: Base-Base interactions energy: -543.625 where: short stacking energy: -236.125 Base-Backbone interact. energy: -1.076 local terms energy: -288.421018 where: bonds (distance) C4'-P energy: -71.363 bonds (distance) P-C4' energy: -54.864 flat angles C4'-P-C4' energy: -65.701 flat angles P-C4'-P energy: -40.035 tors. eta vs tors. theta energy: -56.458 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: 6 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -926.196448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.196448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.196448 (E_RNA) where: Base-Base interactions energy: -522.939 where: short stacking energy: -218.013 Base-Backbone interact. energy: -0.743 local terms energy: -249.515088 where: bonds (distance) C4'-P energy: -61.038 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -67.059 flat angles P-C4'-P energy: -36.956 tors. eta vs tors. theta energy: -54.799 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: 9 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -931.232940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.232940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.832940 (E_RNA) where: Base-Base interactions energy: -520.727 where: short stacking energy: -221.971 Base-Backbone interact. energy: 1.728 local terms energy: -253.834534 where: bonds (distance) C4'-P energy: -53.420 bonds (distance) P-C4' energy: -50.581 flat angles C4'-P-C4' energy: -58.831 flat angles P-C4'-P energy: -44.164 tors. eta vs tors. theta energy: -46.838 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: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1415.648259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.648259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.048259 (E_RNA) where: Base-Base interactions energy: -883.345 where: short stacking energy: -375.356 Base-Backbone interact. energy: -1.435 local terms energy: -374.268429 where: bonds (distance) C4'-P energy: -62.907 bonds (distance) P-C4' energy: -66.100 flat angles C4'-P-C4' energy: -78.632 flat angles P-C4'-P energy: -52.561 tors. eta vs tors. theta energy: -114.069 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: 2, replica: 4 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -1370.059509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.059509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.259509 (E_RNA) where: Base-Base interactions energy: -845.259 where: short stacking energy: -351.075 Base-Backbone interact. energy: 0.417 local terms energy: -370.417280 where: bonds (distance) C4'-P energy: -76.079 bonds (distance) P-C4' energy: -65.445 flat angles C4'-P-C4' energy: -74.399 flat angles P-C4'-P energy: -40.380 tors. eta vs tors. theta energy: -114.115 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: 192 Temperature: 1.000000 Total energy: -1322.103386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.103386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.103386 (E_RNA) where: Base-Base interactions energy: -798.930 where: short stacking energy: -344.156 Base-Backbone interact. energy: -0.226 local terms energy: -369.947999 where: bonds (distance) C4'-P energy: -66.033 bonds (distance) P-C4' energy: -67.634 flat angles C4'-P-C4' energy: -81.021 flat angles P-C4'-P energy: -55.371 tors. eta vs tors. theta energy: -99.889 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: 192 Temperature: 1.050000 Total energy: -1165.765271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.765271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.365271 (E_RNA) where: Base-Base interactions energy: -687.352 where: short stacking energy: -300.818 Base-Backbone interact. energy: -0.683 local terms energy: -319.330378 where: bonds (distance) C4'-P energy: -58.499 bonds (distance) P-C4' energy: -63.249 flat angles C4'-P-C4' energy: -66.225 flat angles P-C4'-P energy: -51.049 tors. eta vs tors. theta energy: -80.308 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: 3 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -1228.174617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.174617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.374617 (E_RNA) where: Base-Base interactions energy: -752.636 where: short stacking energy: -311.141 Base-Backbone interact. energy: -2.015 local terms energy: -318.723177 where: bonds (distance) C4'-P energy: -48.496 bonds (distance) P-C4' energy: -64.718 flat angles C4'-P-C4' energy: -70.075 flat angles P-C4'-P energy: -45.136 tors. eta vs tors. theta energy: -90.298 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: 192 Temperature: 1.150000 Total energy: -1145.056036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.056036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.256036 (E_RNA) where: Base-Base interactions energy: -688.322 where: short stacking energy: -275.048 Base-Backbone interact. energy: -0.271 local terms energy: -301.663228 where: bonds (distance) C4'-P energy: -56.866 bonds (distance) P-C4' energy: -59.425 flat angles C4'-P-C4' energy: -67.327 flat angles P-C4'-P energy: -40.016 tors. eta vs tors. theta energy: -78.030 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: 1 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -1096.320011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.320011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.520011 (E_RNA) where: Base-Base interactions energy: -671.179 where: short stacking energy: -281.063 Base-Backbone interact. energy: 2.180 local terms energy: -272.521020 where: bonds (distance) C4'-P energy: -50.410 bonds (distance) P-C4' energy: -63.179 flat angles C4'-P-C4' energy: -62.740 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -75.400 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: 8 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -958.334319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.334319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.534319 (E_RNA) where: Base-Base interactions energy: -545.102 where: short stacking energy: -229.386 Base-Backbone interact. energy: -1.539 local terms energy: -256.892628 where: bonds (distance) C4'-P energy: -47.927 bonds (distance) P-C4' energy: -68.841 flat angles C4'-P-C4' energy: -60.578 flat angles P-C4'-P energy: -36.690 tors. eta vs tors. theta energy: -42.856 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: 6 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -939.251417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.251417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.251417 (E_RNA) where: Base-Base interactions energy: -545.550 where: short stacking energy: -226.886 Base-Backbone interact. energy: 2.108 local terms energy: -242.809149 where: bonds (distance) C4'-P energy: -53.766 bonds (distance) P-C4' energy: -56.785 flat angles C4'-P-C4' energy: -50.969 flat angles P-C4'-P energy: -28.768 tors. eta vs tors. theta energy: -52.520 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: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -906.354141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.354141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.954141 (E_RNA) where: Base-Base interactions energy: -507.995 where: short stacking energy: -206.210 Base-Backbone interact. energy: -0.557 local terms energy: -239.402385 where: bonds (distance) C4'-P energy: -55.911 bonds (distance) P-C4' energy: -48.086 flat angles C4'-P-C4' energy: -52.373 flat angles P-C4'-P energy: -33.275 tors. eta vs tors. theta energy: -49.757 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: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1431.102785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.102785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.702785 (E_RNA) where: Base-Base interactions energy: -884.584 where: short stacking energy: -386.616 Base-Backbone interact. energy: -1.081 local terms energy: -387.037977 where: bonds (distance) C4'-P energy: -67.773 bonds (distance) P-C4' energy: -69.520 flat angles C4'-P-C4' energy: -80.187 flat angles P-C4'-P energy: -55.969 tors. eta vs tors. theta energy: -113.589 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: 2, replica: 4 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -1380.243940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.243940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.843940 (E_RNA) where: Base-Base interactions energy: -861.398 where: short stacking energy: -373.865 Base-Backbone interact. energy: 0.977 local terms energy: -361.422666 where: bonds (distance) C4'-P energy: -67.552 bonds (distance) P-C4' energy: -68.092 flat angles C4'-P-C4' energy: -76.087 flat angles P-C4'-P energy: -42.130 tors. eta vs tors. theta energy: -107.562 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: 3, replica: 2 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -1328.876666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.876666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.076666 (E_RNA) where: Base-Base interactions energy: -804.497 where: short stacking energy: -346.319 Base-Backbone interact. energy: -1.451 local terms energy: -368.128781 where: bonds (distance) C4'-P energy: -61.915 bonds (distance) P-C4' energy: -68.671 flat angles C4'-P-C4' energy: -67.955 flat angles P-C4'-P energy: -56.486 tors. eta vs tors. theta energy: -113.102 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: 3 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -1280.346100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.346100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.546100 (E_RNA) where: Base-Base interactions energy: -798.200 where: short stacking energy: -311.361 Base-Backbone interact. energy: 1.305 local terms energy: -328.651016 where: bonds (distance) C4'-P energy: -56.166 bonds (distance) P-C4' energy: -66.897 flat angles C4'-P-C4' energy: -69.641 flat angles P-C4'-P energy: -50.922 tors. eta vs tors. theta energy: -85.025 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: 5, replica: 7 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -1152.434975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.434975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.634975 (E_RNA) where: Base-Base interactions energy: -675.092 where: short stacking energy: -295.527 Base-Backbone interact. energy: -1.386 local terms energy: -321.157480 where: bonds (distance) C4'-P energy: -63.914 bonds (distance) P-C4' energy: -63.743 flat angles C4'-P-C4' energy: -67.900 flat angles P-C4'-P energy: -43.428 tors. eta vs tors. theta energy: -82.172 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: 193 Temperature: 1.150000 Total energy: -1134.502414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.502414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.502414 (E_RNA) where: Base-Base interactions energy: -694.222 where: short stacking energy: -292.099 Base-Backbone interact. energy: -1.227 local terms energy: -286.052851 where: bonds (distance) C4'-P energy: -62.741 bonds (distance) P-C4' energy: -58.785 flat angles C4'-P-C4' energy: -59.831 flat angles P-C4'-P energy: -31.653 tors. eta vs tors. theta energy: -73.042 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: 1 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -1098.194788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.194788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.794788 (E_RNA) where: Base-Base interactions energy: -656.148 where: short stacking energy: -274.466 Base-Backbone interact. energy: -0.792 local terms energy: -282.854143 where: bonds (distance) C4'-P energy: -49.984 bonds (distance) P-C4' energy: -49.603 flat angles C4'-P-C4' energy: -66.514 flat angles P-C4'-P energy: -42.856 tors. eta vs tors. theta energy: -73.898 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: 6 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -959.597410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.597410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.997410 (E_RNA) where: Base-Base interactions energy: -526.922 where: short stacking energy: -229.271 Base-Backbone interact. energy: 0.491 local terms energy: -276.567045 where: bonds (distance) C4'-P energy: -53.365 bonds (distance) P-C4' energy: -59.289 flat angles C4'-P-C4' energy: -64.695 flat angles P-C4'-P energy: -47.175 tors. eta vs tors. theta energy: -52.043 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: 8 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -944.788262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.788262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.388262 (E_RNA) where: Base-Base interactions energy: -509.478 where: short stacking energy: -208.358 Base-Backbone interact. energy: -2.311 local terms energy: -274.599975 where: bonds (distance) C4'-P energy: -62.027 bonds (distance) P-C4' energy: -57.055 flat angles C4'-P-C4' energy: -62.848 flat angles P-C4'-P energy: -37.012 tors. eta vs tors. theta energy: -55.658 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: 193 Temperature: 1.350000 Total energy: -906.055044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.055044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.455044 (E_RNA) where: Base-Base interactions energy: -502.080 where: short stacking energy: -195.177 Base-Backbone interact. energy: -0.024 local terms energy: -247.351148 where: bonds (distance) C4'-P energy: -53.775 bonds (distance) P-C4' energy: -48.591 flat angles C4'-P-C4' energy: -54.428 flat angles P-C4'-P energy: -44.768 tors. eta vs tors. theta energy: -45.788 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: 5 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1421.652709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.652709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.052709 (E_RNA) where: Base-Base interactions energy: -867.740 where: short stacking energy: -375.967 Base-Backbone interact. energy: -3.433 local terms energy: -393.880278 where: bonds (distance) C4'-P energy: -72.553 bonds (distance) P-C4' energy: -67.207 flat angles C4'-P-C4' energy: -75.916 flat angles P-C4'-P energy: -56.851 tors. eta vs tors. theta energy: -121.355 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: 2, replica: 4 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1362.133875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.133875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.733875 (E_RNA) where: Base-Base interactions energy: -841.990 where: short stacking energy: -354.035 Base-Backbone interact. energy: -2.102 local terms energy: -359.642064 where: bonds (distance) C4'-P energy: -61.912 bonds (distance) P-C4' energy: -61.722 flat angles C4'-P-C4' energy: -75.639 flat angles P-C4'-P energy: -48.520 tors. eta vs tors. theta energy: -111.848 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: 3, replica: 3 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -1306.552668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.552668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.752668 (E_RNA) where: Base-Base interactions energy: -813.949 where: short stacking energy: -332.357 Base-Backbone interact. energy: -1.094 local terms energy: -336.709691 where: bonds (distance) C4'-P energy: -57.671 bonds (distance) P-C4' energy: -61.546 flat angles C4'-P-C4' energy: -79.627 flat angles P-C4'-P energy: -47.145 tors. eta vs tors. theta energy: -90.721 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: 194 Temperature: 1.050000 Total energy: -1307.699571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.699571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.899571 (E_RNA) where: Base-Base interactions energy: -789.227 where: short stacking energy: -339.166 Base-Backbone interact. energy: -1.905 local terms energy: -361.767963 where: bonds (distance) C4'-P energy: -54.131 bonds (distance) P-C4' energy: -60.615 flat angles C4'-P-C4' energy: -80.579 flat angles P-C4'-P energy: -56.437 tors. eta vs tors. theta energy: -110.006 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: 10 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -1191.243285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.243285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.443285 (E_RNA) where: Base-Base interactions energy: -705.846 where: short stacking energy: -299.766 Base-Backbone interact. energy: -0.962 local terms energy: -329.635163 where: bonds (distance) C4'-P energy: -64.992 bonds (distance) P-C4' energy: -71.843 flat angles C4'-P-C4' energy: -66.012 flat angles P-C4'-P energy: -38.665 tors. eta vs tors. theta energy: -88.123 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: 194 Temperature: 1.150000 Total energy: -1116.122403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.122403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.922403 (E_RNA) where: Base-Base interactions energy: -643.555 where: short stacking energy: -260.888 Base-Backbone interact. energy: -1.469 local terms energy: -319.898518 where: bonds (distance) C4'-P energy: -66.035 bonds (distance) P-C4' energy: -61.272 flat angles C4'-P-C4' energy: -66.815 flat angles P-C4'-P energy: -45.012 tors. eta vs tors. theta energy: -80.764 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: 1 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -1109.203204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.203204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.203204 (E_RNA) where: Base-Base interactions energy: -664.438 where: short stacking energy: -262.125 Base-Backbone interact. energy: -0.545 local terms energy: -291.220497 where: bonds (distance) C4'-P energy: -58.033 bonds (distance) P-C4' energy: -60.694 flat angles C4'-P-C4' energy: -58.075 flat angles P-C4'-P energy: -43.716 tors. eta vs tors. theta energy: -70.703 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: 6 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -974.488938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.488938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.888938 (E_RNA) where: Base-Base interactions energy: -532.702 where: short stacking energy: -235.071 Base-Backbone interact. energy: 0.692 local terms energy: -285.878882 where: bonds (distance) C4'-P energy: -60.689 bonds (distance) P-C4' energy: -64.028 flat angles C4'-P-C4' energy: -62.522 flat angles P-C4'-P energy: -41.799 tors. eta vs tors. theta energy: -56.840 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: 194 Temperature: 1.300000 Total energy: -933.057576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.057576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.857576 (E_RNA) where: Base-Base interactions energy: -508.818 where: short stacking energy: -217.809 Base-Backbone interact. energy: -1.377 local terms energy: -271.662823 where: bonds (distance) C4'-P energy: -55.640 bonds (distance) P-C4' energy: -62.426 flat angles C4'-P-C4' energy: -55.940 flat angles P-C4'-P energy: -38.261 tors. eta vs tors. theta energy: -59.396 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: 10, replica: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -903.918704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.918704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.918704 (E_RNA) where: Base-Base interactions energy: -503.099 where: short stacking energy: -205.836 Base-Backbone interact. energy: -0.740 local terms energy: -247.079860 where: bonds (distance) C4'-P energy: -51.757 bonds (distance) P-C4' energy: -56.110 flat angles C4'-P-C4' energy: -50.643 flat angles P-C4'-P energy: -38.979 tors. eta vs tors. theta energy: -49.591 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: 1, replica: 5 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1435.555935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.555935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.155935 (E_RNA) where: Base-Base interactions energy: -895.977 where: short stacking energy: -380.261 Base-Backbone interact. energy: -2.110 local terms energy: -379.069284 where: bonds (distance) C4'-P energy: -60.451 bonds (distance) P-C4' energy: -62.941 flat angles C4'-P-C4' energy: -81.369 flat angles P-C4'-P energy: -56.201 tors. eta vs tors. theta energy: -118.106 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: 2, replica: 4 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1380.016270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.016270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.416270 (E_RNA) where: Base-Base interactions energy: -844.904 where: short stacking energy: -357.890 Base-Backbone interact. energy: 1.225 local terms energy: -379.737692 where: bonds (distance) C4'-P energy: -67.622 bonds (distance) P-C4' energy: -66.022 flat angles C4'-P-C4' energy: -79.516 flat angles P-C4'-P energy: -58.521 tors. eta vs tors. theta energy: -108.057 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: 3 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -1339.423796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.423796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.623796 (E_RNA) where: Base-Base interactions energy: -832.181 where: short stacking energy: -323.669 Base-Backbone interact. energy: -1.454 local terms energy: -350.988380 where: bonds (distance) C4'-P energy: -65.522 bonds (distance) P-C4' energy: -66.745 flat angles C4'-P-C4' energy: -74.283 flat angles P-C4'-P energy: -49.219 tors. eta vs tors. theta energy: -95.220 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: 195 Temperature: 1.050000 Total energy: -1318.914298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.914298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.514298 (E_RNA) where: Base-Base interactions energy: -808.757 where: short stacking energy: -343.777 Base-Backbone interact. energy: -0.920 local terms energy: -350.837316 where: bonds (distance) C4'-P energy: -57.627 bonds (distance) P-C4' energy: -60.248 flat angles C4'-P-C4' energy: -77.191 flat angles P-C4'-P energy: -51.043 tors. eta vs tors. theta energy: -104.729 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: 10 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -1192.462491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.462491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.662491 (E_RNA) where: Base-Base interactions energy: -716.431 where: short stacking energy: -293.399 Base-Backbone interact. energy: -2.019 local terms energy: -319.212704 where: bonds (distance) C4'-P energy: -57.981 bonds (distance) P-C4' energy: -57.125 flat angles C4'-P-C4' energy: -69.234 flat angles P-C4'-P energy: -54.300 tors. eta vs tors. theta energy: -80.573 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: 1 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -1158.919665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.919665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.119665 (E_RNA) where: Base-Base interactions energy: -672.033 where: short stacking energy: -289.695 Base-Backbone interact. energy: -0.492 local terms energy: -331.594677 where: bonds (distance) C4'-P energy: -63.403 bonds (distance) P-C4' energy: -68.740 flat angles C4'-P-C4' energy: -63.969 flat angles P-C4'-P energy: -50.602 tors. eta vs tors. theta energy: -84.881 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: 7 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -1083.425492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.425492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.625492 (E_RNA) where: Base-Base interactions energy: -645.392 where: short stacking energy: -284.785 Base-Backbone interact. energy: -1.021 local terms energy: -282.212423 where: bonds (distance) C4'-P energy: -53.944 bonds (distance) P-C4' energy: -59.076 flat angles C4'-P-C4' energy: -60.434 flat angles P-C4'-P energy: -34.449 tors. eta vs tors. theta energy: -74.309 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: 9 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -960.357656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.357656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.957656 (E_RNA) where: Base-Base interactions energy: -516.028 where: short stacking energy: -218.989 Base-Backbone interact. energy: -1.127 local terms energy: -284.802605 where: bonds (distance) C4'-P energy: -53.960 bonds (distance) P-C4' energy: -67.624 flat angles C4'-P-C4' energy: -60.762 flat angles P-C4'-P energy: -37.927 tors. eta vs tors. theta energy: -64.529 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: 9, replica: 6 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -970.889570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.889570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.289570 (E_RNA) where: Base-Base interactions energy: -547.764 where: short stacking energy: -242.778 Base-Backbone interact. energy: -0.893 local terms energy: -265.631867 where: bonds (distance) C4'-P energy: -49.582 bonds (distance) P-C4' energy: -58.535 flat angles C4'-P-C4' energy: -58.824 flat angles P-C4'-P energy: -40.397 tors. eta vs tors. theta energy: -58.294 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: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -922.083765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.083765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.083765 (E_RNA) where: Base-Base interactions energy: -503.210 where: short stacking energy: -197.583 Base-Backbone interact. energy: -1.181 local terms energy: -264.692987 where: bonds (distance) C4'-P energy: -62.577 bonds (distance) P-C4' energy: -58.170 flat angles C4'-P-C4' energy: -51.750 flat angles P-C4'-P energy: -41.230 tors. eta vs tors. theta energy: -50.965 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: 1, replica: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1395.329027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.329027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.929027 (E_RNA) where: Base-Base interactions energy: -865.309 where: short stacking energy: -360.006 Base-Backbone interact. energy: -1.816 local terms energy: -369.803552 where: bonds (distance) C4'-P energy: -69.623 bonds (distance) P-C4' energy: -58.376 flat angles C4'-P-C4' energy: -79.162 flat angles P-C4'-P energy: -53.242 tors. eta vs tors. theta energy: -109.400 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: 2, replica: 5 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -1417.933899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.933899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.333899 (E_RNA) where: Base-Base interactions energy: -892.122 where: short stacking energy: -378.284 Base-Backbone interact. energy: -1.246 local terms energy: -367.965311 where: bonds (distance) C4'-P energy: -63.423 bonds (distance) P-C4' energy: -59.101 flat angles C4'-P-C4' energy: -78.999 flat angles P-C4'-P energy: -47.110 tors. eta vs tors. theta energy: -119.332 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: 3 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -1341.531216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.531216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.531216 (E_RNA) where: Base-Base interactions energy: -837.060 where: short stacking energy: -347.750 Base-Backbone interact. energy: -1.932 local terms energy: -349.538785 where: bonds (distance) C4'-P energy: -54.873 bonds (distance) P-C4' energy: -66.229 flat angles C4'-P-C4' energy: -76.781 flat angles P-C4'-P energy: -49.916 tors. eta vs tors. theta energy: -101.740 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: 2 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -1305.031216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.031216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.031216 (E_RNA) where: Base-Base interactions energy: -800.557 where: short stacking energy: -334.414 Base-Backbone interact. energy: -1.452 local terms energy: -350.022076 where: bonds (distance) C4'-P energy: -53.129 bonds (distance) P-C4' energy: -76.931 flat angles C4'-P-C4' energy: -70.558 flat angles P-C4'-P energy: -37.738 tors. eta vs tors. theta energy: -111.667 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: 196 Temperature: 1.100000 Total energy: -1182.094430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.094430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.694430 (E_RNA) where: Base-Base interactions energy: -703.015 where: short stacking energy: -281.575 Base-Backbone interact. energy: -0.296 local terms energy: -320.383575 where: bonds (distance) C4'-P energy: -63.714 bonds (distance) P-C4' energy: -63.387 flat angles C4'-P-C4' energy: -67.305 flat angles P-C4'-P energy: -49.699 tors. eta vs tors. theta energy: -76.279 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: 1 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -1154.127627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.127627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.527627 (E_RNA) where: Base-Base interactions energy: -684.199 where: short stacking energy: -292.683 Base-Backbone interact. energy: 4.492 local terms energy: -317.820393 where: bonds (distance) C4'-P energy: -61.659 bonds (distance) P-C4' energy: -64.459 flat angles C4'-P-C4' energy: -69.008 flat angles P-C4'-P energy: -44.381 tors. eta vs tors. theta energy: -78.314 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: 196 Temperature: 1.200000 Total energy: -1083.430497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.430497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.430497 (E_RNA) where: Base-Base interactions energy: -642.334 where: short stacking energy: -277.005 Base-Backbone interact. energy: -0.338 local terms energy: -287.758665 where: bonds (distance) C4'-P energy: -59.905 bonds (distance) P-C4' energy: -55.504 flat angles C4'-P-C4' energy: -51.101 flat angles P-C4'-P energy: -45.412 tors. eta vs tors. theta energy: -75.837 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: 9 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -945.917472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.917472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.317472 (E_RNA) where: Base-Base interactions energy: -523.894 where: short stacking energy: -229.037 Base-Backbone interact. energy: 1.403 local terms energy: -266.826875 where: bonds (distance) C4'-P energy: -49.091 bonds (distance) P-C4' energy: -55.819 flat angles C4'-P-C4' energy: -57.515 flat angles P-C4'-P energy: -40.561 tors. eta vs tors. theta energy: -63.841 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: 6 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -936.484983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.484983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.484983 (E_RNA) where: Base-Base interactions energy: -542.336 where: short stacking energy: -231.975 Base-Backbone interact. energy: -1.135 local terms energy: -240.014498 where: bonds (distance) C4'-P energy: -62.387 bonds (distance) P-C4' energy: -45.356 flat angles C4'-P-C4' energy: -46.748 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -60.651 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: 8 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -899.886923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.886923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.686923 (E_RNA) where: Base-Base interactions energy: -498.573 where: short stacking energy: -199.645 Base-Backbone interact. energy: -1.245 local terms energy: -248.868675 where: bonds (distance) C4'-P energy: -67.221 bonds (distance) P-C4' energy: -54.601 flat angles C4'-P-C4' energy: -49.110 flat angles P-C4'-P energy: -39.333 tors. eta vs tors. theta energy: -38.603 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: 1, replica: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1396.236535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.236535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.636535 (E_RNA) where: Base-Base interactions energy: -861.980 where: short stacking energy: -361.211 Base-Backbone interact. energy: -1.511 local terms energy: -376.145268 where: bonds (distance) C4'-P energy: -70.049 bonds (distance) P-C4' energy: -67.379 flat angles C4'-P-C4' energy: -74.755 flat angles P-C4'-P energy: -57.378 tors. eta vs tors. theta energy: -106.585 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: 2, replica: 5 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -1389.421361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.421361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.821361 (E_RNA) where: Base-Base interactions energy: -872.756 where: short stacking energy: -350.346 Base-Backbone interact. energy: -1.601 local terms energy: -358.464216 where: bonds (distance) C4'-P energy: -61.987 bonds (distance) P-C4' energy: -67.280 flat angles C4'-P-C4' energy: -73.421 flat angles P-C4'-P energy: -48.447 tors. eta vs tors. theta energy: -107.329 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: 3 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -1324.725512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.725512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.925512 (E_RNA) where: Base-Base interactions energy: -815.395 where: short stacking energy: -343.757 Base-Backbone interact. energy: -3.203 local terms energy: -351.327971 where: bonds (distance) C4'-P energy: -45.772 bonds (distance) P-C4' energy: -68.980 flat angles C4'-P-C4' energy: -81.438 flat angles P-C4'-P energy: -54.718 tors. eta vs tors. theta energy: -100.420 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: 197 Temperature: 1.050000 Total energy: -1299.545113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.545113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.745113 (E_RNA) where: Base-Base interactions energy: -789.311 where: short stacking energy: -345.979 Base-Backbone interact. energy: -0.911 local terms energy: -354.523184 where: bonds (distance) C4'-P energy: -59.909 bonds (distance) P-C4' energy: -54.385 flat angles C4'-P-C4' energy: -78.554 flat angles P-C4'-P energy: -57.385 tors. eta vs tors. theta energy: -104.291 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: 10 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -1162.287290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.287290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.687290 (E_RNA) where: Base-Base interactions energy: -708.075 where: short stacking energy: -289.450 Base-Backbone interact. energy: -1.489 local terms energy: -296.123659 where: bonds (distance) C4'-P energy: -50.792 bonds (distance) P-C4' energy: -65.751 flat angles C4'-P-C4' energy: -61.870 flat angles P-C4'-P energy: -38.844 tors. eta vs tors. theta energy: -78.867 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: 1 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -1161.474875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.474875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.074875 (E_RNA) where: Base-Base interactions energy: -686.300 where: short stacking energy: -296.745 Base-Backbone interact. energy: -1.012 local terms energy: -315.762581 where: bonds (distance) C4'-P energy: -49.711 bonds (distance) P-C4' energy: -68.811 flat angles C4'-P-C4' energy: -67.635 flat angles P-C4'-P energy: -47.002 tors. eta vs tors. theta energy: -82.604 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: 7 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -1095.078013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.078013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.478013 (E_RNA) where: Base-Base interactions energy: -637.657 where: short stacking energy: -276.987 Base-Backbone interact. energy: -1.043 local terms energy: -299.777464 where: bonds (distance) C4'-P energy: -40.699 bonds (distance) P-C4' energy: -60.660 flat angles C4'-P-C4' energy: -69.095 flat angles P-C4'-P energy: -47.198 tors. eta vs tors. theta energy: -82.125 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: 197 Temperature: 1.250000 Total energy: -949.330059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.330059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.730059 (E_RNA) where: Base-Base interactions energy: -537.079 where: short stacking energy: -248.781 Base-Backbone interact. energy: -1.053 local terms energy: -254.597930 where: bonds (distance) C4'-P energy: -42.803 bonds (distance) P-C4' energy: -61.938 flat angles C4'-P-C4' energy: -58.909 flat angles P-C4'-P energy: -43.217 tors. eta vs tors. theta energy: -47.731 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: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -954.275726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.275726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.475726 (E_RNA) where: Base-Base interactions energy: -520.404 where: short stacking energy: -223.739 Base-Backbone interact. energy: 0.371 local terms energy: -279.442055 where: bonds (distance) C4'-P energy: -55.729 bonds (distance) P-C4' energy: -56.727 flat angles C4'-P-C4' energy: -66.753 flat angles P-C4'-P energy: -39.039 tors. eta vs tors. theta energy: -61.194 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: 8 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -924.289873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.289873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.289873 (E_RNA) where: Base-Base interactions energy: -506.057 where: short stacking energy: -209.234 Base-Backbone interact. energy: 0.394 local terms energy: -265.626652 where: bonds (distance) C4'-P energy: -56.257 bonds (distance) P-C4' energy: -59.494 flat angles C4'-P-C4' energy: -57.101 flat angles P-C4'-P energy: -37.572 tors. eta vs tors. theta energy: -55.203 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: 1, replica: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1422.536102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.536102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.136102 (E_RNA) where: Base-Base interactions energy: -894.210 where: short stacking energy: -370.787 Base-Backbone interact. energy: -0.778 local terms energy: -369.148683 where: bonds (distance) C4'-P energy: -63.855 bonds (distance) P-C4' energy: -63.348 flat angles C4'-P-C4' energy: -72.959 flat angles P-C4'-P energy: -54.174 tors. eta vs tors. theta energy: -114.813 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: 2, replica: 4 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -1383.161730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.161730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.561730 (E_RNA) where: Base-Base interactions energy: -868.784 where: short stacking energy: -370.419 Base-Backbone interact. energy: -0.409 local terms energy: -357.368738 where: bonds (distance) C4'-P energy: -63.530 bonds (distance) P-C4' energy: -64.171 flat angles C4'-P-C4' energy: -66.884 flat angles P-C4'-P energy: -55.608 tors. eta vs tors. theta energy: -107.176 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: 3 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -1318.515861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.515861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.715861 (E_RNA) where: Base-Base interactions energy: -822.649 where: short stacking energy: -346.756 Base-Backbone interact. energy: -1.019 local terms energy: -340.047859 where: bonds (distance) C4'-P energy: -64.462 bonds (distance) P-C4' energy: -53.899 flat angles C4'-P-C4' energy: -68.172 flat angles P-C4'-P energy: -48.852 tors. eta vs tors. theta energy: -104.663 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: 198 Temperature: 1.050000 Total energy: -1291.330645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.330645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.930645 (E_RNA) where: Base-Base interactions energy: -790.926 where: short stacking energy: -346.332 Base-Backbone interact. energy: -0.398 local terms energy: -350.606572 where: bonds (distance) C4'-P energy: -57.633 bonds (distance) P-C4' energy: -63.813 flat angles C4'-P-C4' energy: -71.765 flat angles P-C4'-P energy: -48.446 tors. eta vs tors. theta energy: -108.949 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -1203.456585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.456585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.856585 (E_RNA) where: Base-Base interactions energy: -717.258 where: short stacking energy: -300.657 Base-Backbone interact. energy: -0.522 local terms energy: -329.076291 where: bonds (distance) C4'-P energy: -65.504 bonds (distance) P-C4' energy: -48.189 flat angles C4'-P-C4' energy: -78.310 flat angles P-C4'-P energy: -47.037 tors. eta vs tors. theta energy: -90.036 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: 198 Temperature: 1.150000 Total energy: -1119.015543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.015543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.415543 (E_RNA) where: Base-Base interactions energy: -677.355 where: short stacking energy: -278.786 Base-Backbone interact. energy: 0.265 local terms energy: -285.325008 where: bonds (distance) C4'-P energy: -49.197 bonds (distance) P-C4' energy: -56.247 flat angles C4'-P-C4' energy: -63.019 flat angles P-C4'-P energy: -38.131 tors. eta vs tors. theta energy: -78.732 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: 7, replica: 7 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -1081.270260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.270260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.470260 (E_RNA) where: Base-Base interactions energy: -625.830 where: short stacking energy: -275.186 Base-Backbone interact. energy: -1.003 local terms energy: -299.637282 where: bonds (distance) C4'-P energy: -60.550 bonds (distance) P-C4' energy: -64.116 flat angles C4'-P-C4' energy: -55.667 flat angles P-C4'-P energy: -44.741 tors. eta vs tors. theta energy: -74.564 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: 9 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -939.807644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.807644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.007644 (E_RNA) where: Base-Base interactions energy: -522.260 where: short stacking energy: -224.992 Base-Backbone interact. energy: -0.020 local terms energy: -262.727145 where: bonds (distance) C4'-P energy: -63.155 bonds (distance) P-C4' energy: -60.892 flat angles C4'-P-C4' energy: -58.061 flat angles P-C4'-P energy: -33.375 tors. eta vs tors. theta energy: -47.243 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: 8 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -947.157655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.157655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.157655 (E_RNA) where: Base-Base interactions energy: -558.913 where: short stacking energy: -222.445 Base-Backbone interact. energy: -0.261 local terms energy: -234.983546 where: bonds (distance) C4'-P energy: -57.502 bonds (distance) P-C4' energy: -51.141 flat angles C4'-P-C4' energy: -53.656 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -45.181 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: 6 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -914.149556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.149556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.149556 (E_RNA) where: Base-Base interactions energy: -489.463 where: short stacking energy: -203.468 Base-Backbone interact. energy: -2.078 local terms energy: -269.608163 where: bonds (distance) C4'-P energy: -60.376 bonds (distance) P-C4' energy: -64.230 flat angles C4'-P-C4' energy: -63.513 flat angles P-C4'-P energy: -33.874 tors. eta vs tors. theta energy: -47.616 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: 1, replica: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1409.794753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.794753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.194753 (E_RNA) where: Base-Base interactions energy: -875.822 where: short stacking energy: -369.058 Base-Backbone interact. energy: -1.308 local terms energy: -376.064692 where: bonds (distance) C4'-P energy: -62.235 bonds (distance) P-C4' energy: -69.315 flat angles C4'-P-C4' energy: -81.012 flat angles P-C4'-P energy: -54.929 tors. eta vs tors. theta energy: -108.573 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: 2, replica: 4 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1377.086542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.086542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.486542 (E_RNA) where: Base-Base interactions energy: -845.734 where: short stacking energy: -360.019 Base-Backbone interact. energy: -0.842 local terms energy: -373.910279 where: bonds (distance) C4'-P energy: -64.476 bonds (distance) P-C4' energy: -64.780 flat angles C4'-P-C4' energy: -78.771 flat angles P-C4'-P energy: -54.580 tors. eta vs tors. theta energy: -111.303 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: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -1320.703894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.703894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.303894 (E_RNA) where: Base-Base interactions energy: -806.652 where: short stacking energy: -315.376 Base-Backbone interact. energy: -1.505 local terms energy: -354.146746 where: bonds (distance) C4'-P energy: -59.953 bonds (distance) P-C4' energy: -69.837 flat angles C4'-P-C4' energy: -74.504 flat angles P-C4'-P energy: -54.280 tors. eta vs tors. theta energy: -95.574 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: 2 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -1293.536107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.536107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.936107 (E_RNA) where: Base-Base interactions energy: -779.859 where: short stacking energy: -344.198 Base-Backbone interact. energy: -0.716 local terms energy: -356.361500 where: bonds (distance) C4'-P energy: -65.485 bonds (distance) P-C4' energy: -70.636 flat angles C4'-P-C4' energy: -69.936 flat angles P-C4'-P energy: -43.382 tors. eta vs tors. theta energy: -106.923 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: 199 Temperature: 1.100000 Total energy: -1196.307221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.307221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.907221 (E_RNA) where: Base-Base interactions energy: -728.897 where: short stacking energy: -300.400 Base-Backbone interact. energy: -1.071 local terms energy: -307.939677 where: bonds (distance) C4'-P energy: -55.359 bonds (distance) P-C4' energy: -40.298 flat angles C4'-P-C4' energy: -76.879 flat angles P-C4'-P energy: -47.679 tors. eta vs tors. theta energy: -87.724 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: 7 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -1110.175752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.175752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.975752 (E_RNA) where: Base-Base interactions energy: -647.818 where: short stacking energy: -289.769 Base-Backbone interact. energy: 1.474 local terms energy: -312.632032 where: bonds (distance) C4'-P energy: -53.948 bonds (distance) P-C4' energy: -54.518 flat angles C4'-P-C4' energy: -81.899 flat angles P-C4'-P energy: -42.009 tors. eta vs tors. theta energy: -80.257 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: 10 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -1104.016070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.016070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.616070 (E_RNA) where: Base-Base interactions energy: -655.789 where: short stacking energy: -270.825 Base-Backbone interact. energy: -0.762 local terms energy: -289.064847 where: bonds (distance) C4'-P energy: -55.271 bonds (distance) P-C4' energy: -55.181 flat angles C4'-P-C4' energy: -60.818 flat angles P-C4'-P energy: -46.431 tors. eta vs tors. theta energy: -71.364 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: 8 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -965.092327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.092327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.492327 (E_RNA) where: Base-Base interactions energy: -549.166 where: short stacking energy: -238.211 Base-Backbone interact. energy: -0.799 local terms energy: -258.526877 where: bonds (distance) C4'-P energy: -57.289 bonds (distance) P-C4' energy: -48.540 flat angles C4'-P-C4' energy: -70.857 flat angles P-C4'-P energy: -33.423 tors. eta vs tors. theta energy: -48.419 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: 199 Temperature: 1.300000 Total energy: -950.471413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.471413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.071413 (E_RNA) where: Base-Base interactions energy: -520.855 where: short stacking energy: -227.932 Base-Backbone interact. energy: 3.372 local terms energy: -274.588872 where: bonds (distance) C4'-P energy: -60.598 bonds (distance) P-C4' energy: -60.792 flat angles C4'-P-C4' energy: -67.569 flat angles P-C4'-P energy: -40.469 tors. eta vs tors. theta energy: -45.161 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: 10, replica: 6 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -885.035120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.035120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.635120 (E_RNA) where: Base-Base interactions energy: -496.153 where: short stacking energy: -214.780 Base-Backbone interact. energy: 1.266 local terms energy: -240.748022 where: bonds (distance) C4'-P energy: -52.091 bonds (distance) P-C4' energy: -43.844 flat angles C4'-P-C4' energy: -60.637 flat angles P-C4'-P energy: -39.465 tors. eta vs tors. theta energy: -44.711 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: 5 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1419.938895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.938895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.538895 (E_RNA) where: Base-Base interactions energy: -887.073 where: short stacking energy: -372.413 Base-Backbone interact. energy: -0.960 local terms energy: -373.506147 where: bonds (distance) C4'-P energy: -66.910 bonds (distance) P-C4' energy: -62.098 flat angles C4'-P-C4' energy: -84.444 flat angles P-C4'-P energy: -51.788 tors. eta vs tors. theta energy: -108.266 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: 2, replica: 4 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1365.065029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.065029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.665029 (E_RNA) where: Base-Base interactions energy: -847.534 where: short stacking energy: -355.161 Base-Backbone interact. energy: -1.021 local terms energy: -358.110015 where: bonds (distance) C4'-P energy: -58.815 bonds (distance) P-C4' energy: -65.879 flat angles C4'-P-C4' energy: -84.572 flat angles P-C4'-P energy: -42.345 tors. eta vs tors. theta energy: -106.498 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: 3, replica: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -1307.921421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.921421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.721421 (E_RNA) where: Base-Base interactions energy: -782.504 where: short stacking energy: -337.670 Base-Backbone interact. energy: -0.961 local terms energy: -373.256114 where: bonds (distance) C4'-P energy: -71.261 bonds (distance) P-C4' energy: -71.595 flat angles C4'-P-C4' energy: -69.419 flat angles P-C4'-P energy: -52.104 tors. eta vs tors. theta energy: -108.877 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: 200 Temperature: 1.050000 Total energy: -1270.133249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.133249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.333249 (E_RNA) where: Base-Base interactions energy: -790.844 where: short stacking energy: -328.087 Base-Backbone interact. energy: 1.608 local terms energy: -326.097227 where: bonds (distance) C4'-P energy: -41.249 bonds (distance) P-C4' energy: -68.350 flat angles C4'-P-C4' energy: -71.848 flat angles P-C4'-P energy: -43.933 tors. eta vs tors. theta energy: -100.717 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: 200 Temperature: 1.100000 Total energy: -1208.670483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.670483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.870483 (E_RNA) where: Base-Base interactions energy: -720.397 where: short stacking energy: -307.377 Base-Backbone interact. energy: -1.105 local terms energy: -332.368154 where: bonds (distance) C4'-P energy: -61.896 bonds (distance) P-C4' energy: -73.269 flat angles C4'-P-C4' energy: -62.881 flat angles P-C4'-P energy: -41.222 tors. eta vs tors. theta energy: -93.100 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: 200 Temperature: 1.150000 Total energy: -1103.146812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.146812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.146812 (E_RNA) where: Base-Base interactions energy: -663.552 where: short stacking energy: -299.711 Base-Backbone interact. energy: 1.697 local terms energy: -288.291916 where: bonds (distance) C4'-P energy: -58.487 bonds (distance) P-C4' energy: -58.380 flat angles C4'-P-C4' energy: -58.554 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -85.252 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: 10 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -1103.300196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.300196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.300196 (E_RNA) where: Base-Base interactions energy: -640.753 where: short stacking energy: -266.178 Base-Backbone interact. energy: -0.292 local terms energy: -309.256019 where: bonds (distance) C4'-P energy: -69.622 bonds (distance) P-C4' energy: -55.044 flat angles C4'-P-C4' energy: -62.015 flat angles P-C4'-P energy: -43.991 tors. eta vs tors. theta energy: -78.584 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: 8 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -940.052567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.052567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.652567 (E_RNA) where: Base-Base interactions energy: -523.789 where: short stacking energy: -208.707 Base-Backbone interact. energy: 0.873 local terms energy: -258.736207 where: bonds (distance) C4'-P energy: -52.468 bonds (distance) P-C4' energy: -51.492 flat angles C4'-P-C4' energy: -67.300 flat angles P-C4'-P energy: -45.106 tors. eta vs tors. theta energy: -42.371 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: 9, replica: 6 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -941.744251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.744251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.544251 (E_RNA) where: Base-Base interactions energy: -524.447 where: short stacking energy: -234.438 Base-Backbone interact. energy: 0.590 local terms energy: -266.687367 where: bonds (distance) C4'-P energy: -50.564 bonds (distance) P-C4' energy: -54.933 flat angles C4'-P-C4' energy: -60.748 flat angles P-C4'-P energy: -42.773 tors. eta vs tors. theta energy: -57.670 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: 10, replica: 9 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -908.232027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.232027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.432027 (E_RNA) where: Base-Base interactions energy: -520.447 where: short stacking energy: -225.169 Base-Backbone interact. energy: -0.388 local terms energy: -232.597085 where: bonds (distance) C4'-P energy: -42.035 bonds (distance) P-C4' energy: -62.828 flat angles C4'-P-C4' energy: -61.270 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -51.825 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: 201 Temperature: 0.900000 Total energy: -1428.046027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.046027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.446027 (E_RNA) where: Base-Base interactions energy: -890.809 where: short stacking energy: -358.098 Base-Backbone interact. energy: -1.590 local terms energy: -379.046907 where: bonds (distance) C4'-P energy: -63.072 bonds (distance) P-C4' energy: -65.752 flat angles C4'-P-C4' energy: -83.877 flat angles P-C4'-P energy: -55.516 tors. eta vs tors. theta energy: -110.831 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: 2, replica: 4 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -1374.982901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.982901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.382901 (E_RNA) where: Base-Base interactions energy: -853.313 where: short stacking energy: -349.000 Base-Backbone interact. energy: 1.851 local terms energy: -366.921497 where: bonds (distance) C4'-P energy: -59.757 bonds (distance) P-C4' energy: -63.085 flat angles C4'-P-C4' energy: -78.820 flat angles P-C4'-P energy: -58.502 tors. eta vs tors. theta energy: -106.758 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: 3 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -1332.672419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.672419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.072419 (E_RNA) where: Base-Base interactions energy: -825.885 where: short stacking energy: -335.801 Base-Backbone interact. energy: -1.378 local terms energy: -348.808763 where: bonds (distance) C4'-P energy: -58.729 bonds (distance) P-C4' energy: -63.010 flat angles C4'-P-C4' energy: -70.335 flat angles P-C4'-P energy: -53.093 tors. eta vs tors. theta energy: -103.642 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -1286.648535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.648535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.848535 (E_RNA) where: Base-Base interactions energy: -771.059 where: short stacking energy: -327.168 Base-Backbone interact. energy: -1.682 local terms energy: -359.107537 where: bonds (distance) C4'-P energy: -66.009 bonds (distance) P-C4' energy: -65.759 flat angles C4'-P-C4' energy: -71.838 flat angles P-C4'-P energy: -50.550 tors. eta vs tors. theta energy: -104.952 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: 201 Temperature: 1.100000 Total energy: -1200.656759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.656759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.856759 (E_RNA) where: Base-Base interactions energy: -717.726 where: short stacking energy: -310.472 Base-Backbone interact. energy: -1.814 local terms energy: -326.316833 where: bonds (distance) C4'-P energy: -64.166 bonds (distance) P-C4' energy: -52.533 flat angles C4'-P-C4' energy: -70.795 flat angles P-C4'-P energy: -46.907 tors. eta vs tors. theta energy: -91.915 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: 201 Temperature: 1.150000 Total energy: -1154.814352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.814352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.014352 (E_RNA) where: Base-Base interactions energy: -660.510 where: short stacking energy: -282.588 Base-Backbone interact. energy: -2.466 local terms energy: -337.037890 where: bonds (distance) C4'-P energy: -69.576 bonds (distance) P-C4' energy: -62.523 flat angles C4'-P-C4' energy: -73.786 flat angles P-C4'-P energy: -52.436 tors. eta vs tors. theta energy: -78.717 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: 10 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -1110.149041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.149041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.149041 (E_RNA) where: Base-Base interactions energy: -650.508 where: short stacking energy: -279.862 Base-Backbone interact. energy: 1.259 local terms energy: -307.900410 where: bonds (distance) C4'-P energy: -58.146 bonds (distance) P-C4' energy: -60.838 flat angles C4'-P-C4' energy: -68.611 flat angles P-C4'-P energy: -46.620 tors. eta vs tors. theta energy: -73.685 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: 8 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -967.087408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.087408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.087408 (E_RNA) where: Base-Base interactions energy: -546.338 where: short stacking energy: -252.146 Base-Backbone interact. energy: -0.312 local terms energy: -267.437185 where: bonds (distance) C4'-P energy: -56.602 bonds (distance) P-C4' energy: -57.185 flat angles C4'-P-C4' energy: -69.821 flat angles P-C4'-P energy: -29.035 tors. eta vs tors. theta energy: -54.795 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: 6 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -928.329084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.329084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.329084 (E_RNA) where: Base-Base interactions energy: -509.556 where: short stacking energy: -214.636 Base-Backbone interact. energy: -1.274 local terms energy: -273.499380 where: bonds (distance) C4'-P energy: -59.616 bonds (distance) P-C4' energy: -66.572 flat angles C4'-P-C4' energy: -71.074 flat angles P-C4'-P energy: -32.785 tors. eta vs tors. theta energy: -43.453 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: 201 Temperature: 1.350000 Total energy: -907.976740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.976740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.376740 (E_RNA) where: Base-Base interactions energy: -481.010 where: short stacking energy: -189.236 Base-Backbone interact. energy: -0.440 local terms energy: -269.927671 where: bonds (distance) C4'-P energy: -60.709 bonds (distance) P-C4' energy: -56.225 flat angles C4'-P-C4' energy: -61.929 flat angles P-C4'-P energy: -44.312 tors. eta vs tors. theta energy: -46.754 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: 5 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1416.168479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.168479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.568479 (E_RNA) where: Base-Base interactions energy: -879.323 where: short stacking energy: -363.998 Base-Backbone interact. energy: -2.434 local terms energy: -377.811226 where: bonds (distance) C4'-P energy: -66.688 bonds (distance) P-C4' energy: -74.778 flat angles C4'-P-C4' energy: -73.457 flat angles P-C4'-P energy: -56.473 tors. eta vs tors. theta energy: -106.414 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: 2, replica: 4 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -1365.653974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.653974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.053974 (E_RNA) where: Base-Base interactions energy: -844.692 where: short stacking energy: -351.881 Base-Backbone interact. energy: 0.877 local terms energy: -365.239703 where: bonds (distance) C4'-P energy: -58.310 bonds (distance) P-C4' energy: -64.309 flat angles C4'-P-C4' energy: -75.212 flat angles P-C4'-P energy: -55.505 tors. eta vs tors. theta energy: -111.904 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: 202 Temperature: 1.000000 Total energy: -1334.083987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.083987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.683987 (E_RNA) where: Base-Base interactions energy: -798.986 where: short stacking energy: -330.275 Base-Backbone interact. energy: -0.398 local terms energy: -376.299844 where: bonds (distance) C4'-P energy: -70.204 bonds (distance) P-C4' energy: -71.915 flat angles C4'-P-C4' energy: -78.112 flat angles P-C4'-P energy: -49.355 tors. eta vs tors. theta energy: -106.715 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: 3 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -1285.063637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.063637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.263637 (E_RNA) where: Base-Base interactions energy: -801.803 where: short stacking energy: -319.847 Base-Backbone interact. energy: -1.337 local terms energy: -327.123356 where: bonds (distance) C4'-P energy: -60.634 bonds (distance) P-C4' energy: -56.608 flat angles C4'-P-C4' energy: -68.560 flat angles P-C4'-P energy: -45.281 tors. eta vs tors. theta energy: -96.040 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: 202 Temperature: 1.100000 Total energy: -1183.136449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.136449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.336449 (E_RNA) where: Base-Base interactions energy: -702.500 where: short stacking energy: -300.424 Base-Backbone interact. energy: -0.014 local terms energy: -325.822692 where: bonds (distance) C4'-P energy: -59.568 bonds (distance) P-C4' energy: -67.014 flat angles C4'-P-C4' energy: -62.823 flat angles P-C4'-P energy: -42.486 tors. eta vs tors. theta energy: -93.932 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: 202 Temperature: 1.150000 Total energy: -1140.490449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.490449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.090449 (E_RNA) where: Base-Base interactions energy: -676.949 where: short stacking energy: -282.690 Base-Backbone interact. energy: 0.437 local terms energy: -305.579242 where: bonds (distance) C4'-P energy: -60.427 bonds (distance) P-C4' energy: -50.947 flat angles C4'-P-C4' energy: -65.416 flat angles P-C4'-P energy: -45.356 tors. eta vs tors. theta energy: -83.433 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: 10 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -1119.716924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.716924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.316924 (E_RNA) where: Base-Base interactions energy: -652.650 where: short stacking energy: -274.883 Base-Backbone interact. energy: -1.471 local terms energy: -307.195175 where: bonds (distance) C4'-P energy: -61.215 bonds (distance) P-C4' energy: -57.271 flat angles C4'-P-C4' energy: -69.690 flat angles P-C4'-P energy: -39.876 tors. eta vs tors. theta energy: -79.143 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: 8 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -960.705475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.705475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.505475 (E_RNA) where: Base-Base interactions energy: -528.162 where: short stacking energy: -216.659 Base-Backbone interact. energy: -1.237 local terms energy: -280.106356 where: bonds (distance) C4'-P energy: -70.950 bonds (distance) P-C4' energy: -42.589 flat angles C4'-P-C4' energy: -62.329 flat angles P-C4'-P energy: -49.728 tors. eta vs tors. theta energy: -54.510 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: 6 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -948.412932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.412932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.412932 (E_RNA) where: Base-Base interactions energy: -528.500 where: short stacking energy: -235.311 Base-Backbone interact. energy: -1.079 local terms energy: -265.833936 where: bonds (distance) C4'-P energy: -57.908 bonds (distance) P-C4' energy: -59.019 flat angles C4'-P-C4' energy: -60.829 flat angles P-C4'-P energy: -28.609 tors. eta vs tors. theta energy: -59.469 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: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -891.600369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.600369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.000369 (E_RNA) where: Base-Base interactions energy: -498.934 where: short stacking energy: -219.373 Base-Backbone interact. energy: -0.275 local terms energy: -235.791375 where: bonds (distance) C4'-P energy: -51.226 bonds (distance) P-C4' energy: -46.663 flat angles C4'-P-C4' energy: -56.141 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -54.899 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: 5 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1424.523702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.523702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.123702 (E_RNA) where: Base-Base interactions energy: -892.889 where: short stacking energy: -375.091 Base-Backbone interact. energy: -0.206 local terms energy: -373.028332 where: bonds (distance) C4'-P energy: -66.909 bonds (distance) P-C4' energy: -67.145 flat angles C4'-P-C4' energy: -80.000 flat angles P-C4'-P energy: -51.475 tors. eta vs tors. theta energy: -107.499 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: 2, replica: 4 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -1384.341096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.341096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.741096 (E_RNA) where: Base-Base interactions energy: -850.901 where: short stacking energy: -370.292 Base-Backbone interact. energy: -2.144 local terms energy: -374.696342 where: bonds (distance) C4'-P energy: -74.028 bonds (distance) P-C4' energy: -65.090 flat angles C4'-P-C4' energy: -73.803 flat angles P-C4'-P energy: -51.406 tors. eta vs tors. theta energy: -110.368 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: 203 Temperature: 1.000000 Total energy: -1310.479864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.479864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.479864 (E_RNA) where: Base-Base interactions energy: -789.296 where: short stacking energy: -346.299 Base-Backbone interact. energy: -0.311 local terms energy: -367.873162 where: bonds (distance) C4'-P energy: -67.049 bonds (distance) P-C4' energy: -69.384 flat angles C4'-P-C4' energy: -75.500 flat angles P-C4'-P energy: -44.734 tors. eta vs tors. theta energy: -111.207 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: 3 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -1335.374421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.374421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.774421 (E_RNA) where: Base-Base interactions energy: -824.042 where: short stacking energy: -331.642 Base-Backbone interact. energy: -2.535 local terms energy: -352.197267 where: bonds (distance) C4'-P energy: -60.082 bonds (distance) P-C4' energy: -66.220 flat angles C4'-P-C4' energy: -70.316 flat angles P-C4'-P energy: -52.732 tors. eta vs tors. theta energy: -102.847 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: 203 Temperature: 1.100000 Total energy: -1178.985487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.985487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.185487 (E_RNA) where: Base-Base interactions energy: -702.500 where: short stacking energy: -301.677 Base-Backbone interact. energy: -1.812 local terms energy: -319.873433 where: bonds (distance) C4'-P energy: -49.907 bonds (distance) P-C4' energy: -62.261 flat angles C4'-P-C4' energy: -73.624 flat angles P-C4'-P energy: -49.099 tors. eta vs tors. theta energy: -84.983 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: 203 Temperature: 1.150000 Total energy: -1146.780521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.780521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.980521 (E_RNA) where: Base-Base interactions energy: -673.529 where: short stacking energy: -287.764 Base-Backbone interact. energy: 3.342 local terms energy: -321.792954 where: bonds (distance) C4'-P energy: -72.947 bonds (distance) P-C4' energy: -62.779 flat angles C4'-P-C4' energy: -63.227 flat angles P-C4'-P energy: -40.064 tors. eta vs tors. theta energy: -82.776 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: 10 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -1101.914967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.914967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.914967 (E_RNA) where: Base-Base interactions energy: -662.240 where: short stacking energy: -274.219 Base-Backbone interact. energy: 0.597 local terms energy: -287.271797 where: bonds (distance) C4'-P energy: -49.682 bonds (distance) P-C4' energy: -47.402 flat angles C4'-P-C4' energy: -62.600 flat angles P-C4'-P energy: -47.452 tors. eta vs tors. theta energy: -80.136 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: 6 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -969.027805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.027805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.227805 (E_RNA) where: Base-Base interactions energy: -525.749 where: short stacking energy: -241.623 Base-Backbone interact. energy: -1.886 local terms energy: -286.592958 where: bonds (distance) C4'-P energy: -59.144 bonds (distance) P-C4' energy: -54.495 flat angles C4'-P-C4' energy: -67.641 flat angles P-C4'-P energy: -37.882 tors. eta vs tors. theta energy: -67.432 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: 8 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -955.264527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.264527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.864527 (E_RNA) where: Base-Base interactions energy: -535.427 where: short stacking energy: -223.461 Base-Backbone interact. energy: -1.416 local terms energy: -260.022049 where: bonds (distance) C4'-P energy: -55.466 bonds (distance) P-C4' energy: -58.746 flat angles C4'-P-C4' energy: -65.970 flat angles P-C4'-P energy: -29.837 tors. eta vs tors. theta energy: -50.002 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: 203 Temperature: 1.350000 Total energy: -907.458631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.458631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.458631 (E_RNA) where: Base-Base interactions energy: -489.424 where: short stacking energy: -205.289 Base-Backbone interact. energy: -2.230 local terms energy: -262.804897 where: bonds (distance) C4'-P energy: -57.175 bonds (distance) P-C4' energy: -62.212 flat angles C4'-P-C4' energy: -54.918 flat angles P-C4'-P energy: -39.012 tors. eta vs tors. theta energy: -49.488 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: 1, replica: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1429.888583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.888583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.488583 (E_RNA) where: Base-Base interactions energy: -880.628 where: short stacking energy: -373.425 Base-Backbone interact. energy: -1.224 local terms energy: -389.636293 where: bonds (distance) C4'-P energy: -62.177 bonds (distance) P-C4' energy: -70.688 flat angles C4'-P-C4' energy: -81.366 flat angles P-C4'-P energy: -60.311 tors. eta vs tors. theta energy: -115.093 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: 2, replica: 4 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -1388.971845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.971845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.371845 (E_RNA) where: Base-Base interactions energy: -848.947 where: short stacking energy: -358.476 Base-Backbone interact. energy: -0.763 local terms energy: -382.661672 where: bonds (distance) C4'-P energy: -66.833 bonds (distance) P-C4' energy: -68.436 flat angles C4'-P-C4' energy: -77.658 flat angles P-C4'-P energy: -53.502 tors. eta vs tors. theta energy: -116.232 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: 3 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -1353.216256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.216256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.616256 (E_RNA) where: Base-Base interactions energy: -841.876 where: short stacking energy: -330.740 Base-Backbone interact. energy: -1.465 local terms energy: -353.274968 where: bonds (distance) C4'-P energy: -59.738 bonds (distance) P-C4' energy: -66.361 flat angles C4'-P-C4' energy: -76.784 flat angles P-C4'-P energy: -50.268 tors. eta vs tors. theta energy: -100.125 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -1282.140585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.140585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.140585 (E_RNA) where: Base-Base interactions energy: -773.201 where: short stacking energy: -328.727 Base-Backbone interact. energy: -0.563 local terms energy: -355.376897 where: bonds (distance) C4'-P energy: -69.932 bonds (distance) P-C4' energy: -55.579 flat angles C4'-P-C4' energy: -72.352 flat angles P-C4'-P energy: -46.029 tors. eta vs tors. theta energy: -111.486 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: 204 Temperature: 1.100000 Total energy: -1203.387870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.387870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.987870 (E_RNA) where: Base-Base interactions energy: -728.951 where: short stacking energy: -329.764 Base-Backbone interact. energy: -1.093 local terms energy: -314.943296 where: bonds (distance) C4'-P energy: -52.010 bonds (distance) P-C4' energy: -54.866 flat angles C4'-P-C4' energy: -74.671 flat angles P-C4'-P energy: -45.442 tors. eta vs tors. theta energy: -87.954 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: 7 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -1151.959974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.959974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.959974 (E_RNA) where: Base-Base interactions energy: -685.728 where: short stacking energy: -291.752 Base-Backbone interact. energy: 0.457 local terms energy: -313.688087 where: bonds (distance) C4'-P energy: -60.583 bonds (distance) P-C4' energy: -61.607 flat angles C4'-P-C4' energy: -68.749 flat angles P-C4'-P energy: -41.139 tors. eta vs tors. theta energy: -81.611 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: 6 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -1039.097864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.097864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.097864 (E_RNA) where: Base-Base interactions energy: -600.208 where: short stacking energy: -245.171 Base-Backbone interact. energy: 0.468 local terms energy: -286.357843 where: bonds (distance) C4'-P energy: -58.590 bonds (distance) P-C4' energy: -59.971 flat angles C4'-P-C4' energy: -60.674 flat angles P-C4'-P energy: -48.316 tors. eta vs tors. theta energy: -58.808 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: 10 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -1073.379884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.379884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.779884 (E_RNA) where: Base-Base interactions energy: -641.172 where: short stacking energy: -262.958 Base-Backbone interact. energy: -1.856 local terms energy: -273.752169 where: bonds (distance) C4'-P energy: -36.466 bonds (distance) P-C4' energy: -58.966 flat angles C4'-P-C4' energy: -68.638 flat angles P-C4'-P energy: -41.043 tors. eta vs tors. theta energy: -68.639 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: 204 Temperature: 1.300000 Total energy: -911.954367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.954367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.354367 (E_RNA) where: Base-Base interactions energy: -517.678 where: short stacking energy: -219.312 Base-Backbone interact. energy: 1.658 local terms energy: -239.334914 where: bonds (distance) C4'-P energy: -51.805 bonds (distance) P-C4' energy: -46.550 flat angles C4'-P-C4' energy: -51.652 flat angles P-C4'-P energy: -41.578 tors. eta vs tors. theta energy: -47.750 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: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -914.689507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.689507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.889507 (E_RNA) where: Base-Base interactions energy: -521.722 where: short stacking energy: -218.138 Base-Backbone interact. energy: 1.308 local terms energy: -239.475601 where: bonds (distance) C4'-P energy: -48.972 bonds (distance) P-C4' energy: -49.144 flat angles C4'-P-C4' energy: -52.856 flat angles P-C4'-P energy: -38.145 tors. eta vs tors. theta energy: -50.358 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: 205 Temperature: 0.900000 Total energy: -1442.807412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.807412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.207412 (E_RNA) where: Base-Base interactions energy: -904.178 where: short stacking energy: -376.464 Base-Backbone interact. energy: -0.793 local terms energy: -381.236611 where: bonds (distance) C4'-P energy: -74.150 bonds (distance) P-C4' energy: -63.557 flat angles C4'-P-C4' energy: -77.554 flat angles P-C4'-P energy: -52.910 tors. eta vs tors. theta energy: -113.065 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: 2, replica: 3 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -1385.149109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.149109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.349109 (E_RNA) where: Base-Base interactions energy: -851.553 where: short stacking energy: -354.326 Base-Backbone interact. energy: -3.411 local terms energy: -375.385509 where: bonds (distance) C4'-P energy: -62.657 bonds (distance) P-C4' energy: -75.550 flat angles C4'-P-C4' energy: -75.094 flat angles P-C4'-P energy: -57.121 tors. eta vs tors. theta energy: -104.963 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: 4 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -1356.738022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.738022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.138022 (E_RNA) where: Base-Base interactions energy: -825.031 where: short stacking energy: -343.996 Base-Backbone interact. energy: -1.068 local terms energy: -374.039358 where: bonds (distance) C4'-P energy: -66.730 bonds (distance) P-C4' energy: -70.630 flat angles C4'-P-C4' energy: -81.383 flat angles P-C4'-P energy: -50.048 tors. eta vs tors. theta energy: -105.248 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -1295.621077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.621077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.221077 (E_RNA) where: Base-Base interactions energy: -785.588 where: short stacking energy: -339.449 Base-Backbone interact. energy: -0.540 local terms energy: -351.092859 where: bonds (distance) C4'-P energy: -61.313 bonds (distance) P-C4' energy: -69.411 flat angles C4'-P-C4' energy: -72.412 flat angles P-C4'-P energy: -48.478 tors. eta vs tors. theta energy: -99.479 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: 205 Temperature: 1.100000 Total energy: -1227.490922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.490922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.690922 (E_RNA) where: Base-Base interactions energy: -723.361 where: short stacking energy: -314.429 Base-Backbone interact. energy: -1.898 local terms energy: -347.431937 where: bonds (distance) C4'-P energy: -66.358 bonds (distance) P-C4' energy: -66.100 flat angles C4'-P-C4' energy: -78.437 flat angles P-C4'-P energy: -48.394 tors. eta vs tors. theta energy: -88.143 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: 6 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -1048.670032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.670032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.870032 (E_RNA) where: Base-Base interactions energy: -602.372 where: short stacking energy: -251.879 Base-Backbone interact. energy: 0.359 local terms energy: -291.857167 where: bonds (distance) C4'-P energy: -55.135 bonds (distance) P-C4' energy: -67.467 flat angles C4'-P-C4' energy: -63.913 flat angles P-C4'-P energy: -41.088 tors. eta vs tors. theta energy: -64.254 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: 7, replica: 7 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -1113.625498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.625498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.625498 (E_RNA) where: Base-Base interactions energy: -668.893 where: short stacking energy: -276.967 Base-Backbone interact. energy: -0.094 local terms energy: -291.638525 where: bonds (distance) C4'-P energy: -65.338 bonds (distance) P-C4' energy: -50.519 flat angles C4'-P-C4' energy: -67.083 flat angles P-C4'-P energy: -40.939 tors. eta vs tors. theta energy: -67.760 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: 10 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -1072.882914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.882914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.282914 (E_RNA) where: Base-Base interactions energy: -632.469 where: short stacking energy: -250.479 Base-Backbone interact. energy: 0.582 local terms energy: -284.396213 where: bonds (distance) C4'-P energy: -51.293 bonds (distance) P-C4' energy: -62.031 flat angles C4'-P-C4' energy: -62.860 flat angles P-C4'-P energy: -44.824 tors. eta vs tors. theta energy: -63.389 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: 205 Temperature: 1.300000 Total energy: -919.463993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.463993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.263993 (E_RNA) where: Base-Base interactions energy: -541.806 where: short stacking energy: -211.291 Base-Backbone interact. energy: 0.887 local terms energy: -227.344427 where: bonds (distance) C4'-P energy: -49.831 bonds (distance) P-C4' energy: -50.058 flat angles C4'-P-C4' energy: -48.287 flat angles P-C4'-P energy: -40.576 tors. eta vs tors. theta energy: -38.593 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: 10, replica: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -893.014264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.014264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.414264 (E_RNA) where: Base-Base interactions energy: -486.808 where: short stacking energy: -208.269 Base-Backbone interact. energy: -0.371 local terms energy: -258.235248 where: bonds (distance) C4'-P energy: -41.468 bonds (distance) P-C4' energy: -61.780 flat angles C4'-P-C4' energy: -56.023 flat angles P-C4'-P energy: -44.174 tors. eta vs tors. theta energy: -54.790 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: 1, replica: 5 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1441.723437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.723437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.123437 (E_RNA) where: Base-Base interactions energy: -900.709 where: short stacking energy: -383.267 Base-Backbone interact. energy: -1.722 local terms energy: -382.692309 where: bonds (distance) C4'-P energy: -67.860 bonds (distance) P-C4' energy: -70.015 flat angles C4'-P-C4' energy: -72.204 flat angles P-C4'-P energy: -59.154 tors. eta vs tors. theta energy: -113.459 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: 2, replica: 3 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -1385.235766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.235766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.235766 (E_RNA) where: Base-Base interactions energy: -862.987 where: short stacking energy: -350.792 Base-Backbone interact. energy: -2.869 local terms energy: -366.380280 where: bonds (distance) C4'-P energy: -65.517 bonds (distance) P-C4' energy: -68.103 flat angles C4'-P-C4' energy: -74.203 flat angles P-C4'-P energy: -45.402 tors. eta vs tors. theta energy: -113.155 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: 4 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -1379.760910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.760910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.960910 (E_RNA) where: Base-Base interactions energy: -856.362 where: short stacking energy: -364.276 Base-Backbone interact. energy: 1.547 local terms energy: -370.145363 where: bonds (distance) C4'-P energy: -57.577 bonds (distance) P-C4' energy: -71.676 flat angles C4'-P-C4' energy: -70.744 flat angles P-C4'-P energy: -58.495 tors. eta vs tors. theta energy: -111.653 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: 206 Temperature: 1.050000 Total energy: -1298.870108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.870108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.270108 (E_RNA) where: Base-Base interactions energy: -782.331 where: short stacking energy: -328.480 Base-Backbone interact. energy: -1.588 local terms energy: -358.351205 where: bonds (distance) C4'-P energy: -60.957 bonds (distance) P-C4' energy: -63.622 flat angles C4'-P-C4' energy: -76.082 flat angles P-C4'-P energy: -48.016 tors. eta vs tors. theta energy: -109.675 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: 206 Temperature: 1.100000 Total energy: -1221.248704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.248704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.848704 (E_RNA) where: Base-Base interactions energy: -741.835 where: short stacking energy: -299.318 Base-Backbone interact. energy: 0.554 local terms energy: -321.567836 where: bonds (distance) C4'-P energy: -60.940 bonds (distance) P-C4' energy: -55.955 flat angles C4'-P-C4' energy: -73.743 flat angles P-C4'-P energy: -41.103 tors. eta vs tors. theta energy: -89.826 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: 6 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -1038.421432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.421432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.021432 (E_RNA) where: Base-Base interactions energy: -575.120 where: short stacking energy: -252.514 Base-Backbone interact. energy: 0.826 local terms energy: -305.727418 where: bonds (distance) C4'-P energy: -58.071 bonds (distance) P-C4' energy: -68.130 flat angles C4'-P-C4' energy: -66.295 flat angles P-C4'-P energy: -39.152 tors. eta vs tors. theta energy: -74.079 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: 10 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -1075.668551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.668551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.068551 (E_RNA) where: Base-Base interactions energy: -620.795 where: short stacking energy: -263.567 Base-Backbone interact. energy: 7.005 local terms energy: -305.277629 where: bonds (distance) C4'-P energy: -60.143 bonds (distance) P-C4' energy: -63.936 flat angles C4'-P-C4' energy: -65.630 flat angles P-C4'-P energy: -41.630 tors. eta vs tors. theta energy: -73.939 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -1079.678307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.678307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.078307 (E_RNA) where: Base-Base interactions energy: -622.261 where: short stacking energy: -254.030 Base-Backbone interact. energy: -0.539 local terms energy: -300.277647 where: bonds (distance) C4'-P energy: -62.095 bonds (distance) P-C4' energy: -57.555 flat angles C4'-P-C4' energy: -74.421 flat angles P-C4'-P energy: -45.763 tors. eta vs tors. theta energy: -60.444 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: 206 Temperature: 1.300000 Total energy: -938.258677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.258677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.658677 (E_RNA) where: Base-Base interactions energy: -511.267 where: short stacking energy: -195.901 Base-Backbone interact. energy: -1.023 local terms energy: -269.368631 where: bonds (distance) C4'-P energy: -67.734 bonds (distance) P-C4' energy: -61.881 flat angles C4'-P-C4' energy: -58.215 flat angles P-C4'-P energy: -36.510 tors. eta vs tors. theta energy: -45.029 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: 8 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -908.966218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.966218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.366218 (E_RNA) where: Base-Base interactions energy: -498.770 where: short stacking energy: -218.005 Base-Backbone interact. energy: -0.216 local terms energy: -253.380660 where: bonds (distance) C4'-P energy: -53.172 bonds (distance) P-C4' energy: -54.647 flat angles C4'-P-C4' energy: -56.459 flat angles P-C4'-P energy: -37.400 tors. eta vs tors. theta energy: -51.702 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: 5 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1435.665703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.665703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.665703 (E_RNA) where: Base-Base interactions energy: -899.153 where: short stacking energy: -380.210 Base-Backbone interact. energy: -0.623 local terms energy: -382.889949 where: bonds (distance) C4'-P energy: -68.532 bonds (distance) P-C4' energy: -62.632 flat angles C4'-P-C4' energy: -83.598 flat angles P-C4'-P energy: -54.438 tors. eta vs tors. theta energy: -113.690 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: 2, replica: 4 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -1389.304584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.304584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.904584 (E_RNA) where: Base-Base interactions energy: -848.216 where: short stacking energy: -348.073 Base-Backbone interact. energy: -0.434 local terms energy: -382.255041 where: bonds (distance) C4'-P energy: -69.335 bonds (distance) P-C4' energy: -72.094 flat angles C4'-P-C4' energy: -78.801 flat angles P-C4'-P energy: -53.924 tors. eta vs tors. theta energy: -108.101 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: 3, replica: 3 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -1357.405329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.405329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.405329 (E_RNA) where: Base-Base interactions energy: -845.044 where: short stacking energy: -327.137 Base-Backbone interact. energy: -1.123 local terms energy: -358.238575 where: bonds (distance) C4'-P energy: -64.995 bonds (distance) P-C4' energy: -68.756 flat angles C4'-P-C4' energy: -67.663 flat angles P-C4'-P energy: -54.278 tors. eta vs tors. theta energy: -102.547 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: 2 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -1296.084817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.084817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.284817 (E_RNA) where: Base-Base interactions energy: -778.476 where: short stacking energy: -333.489 Base-Backbone interact. energy: 0.632 local terms energy: -363.441382 where: bonds (distance) C4'-P energy: -60.658 bonds (distance) P-C4' energy: -67.456 flat angles C4'-P-C4' energy: -75.571 flat angles P-C4'-P energy: -54.228 tors. eta vs tors. theta energy: -105.528 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: 207 Temperature: 1.100000 Total energy: -1232.326994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.326994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.926994 (E_RNA) where: Base-Base interactions energy: -751.824 where: short stacking energy: -310.004 Base-Backbone interact. energy: 2.602 local terms energy: -324.704981 where: bonds (distance) C4'-P energy: -60.216 bonds (distance) P-C4' energy: -65.603 flat angles C4'-P-C4' energy: -74.366 flat angles P-C4'-P energy: -36.337 tors. eta vs tors. theta energy: -88.183 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: 6 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -1047.158128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.158128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.358128 (E_RNA) where: Base-Base interactions energy: -601.038 where: short stacking energy: -268.010 Base-Backbone interact. energy: -0.137 local terms energy: -291.183671 where: bonds (distance) C4'-P energy: -60.208 bonds (distance) P-C4' energy: -59.768 flat angles C4'-P-C4' energy: -53.958 flat angles P-C4'-P energy: -48.308 tors. eta vs tors. theta energy: -68.941 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: 10 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -1081.933794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.933794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.133794 (E_RNA) where: Base-Base interactions energy: -633.455 where: short stacking energy: -273.561 Base-Backbone interact. energy: -1.126 local terms energy: -292.552626 where: bonds (distance) C4'-P energy: -54.211 bonds (distance) P-C4' energy: -62.176 flat angles C4'-P-C4' energy: -60.467 flat angles P-C4'-P energy: -50.959 tors. eta vs tors. theta energy: -64.740 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: 7 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -1056.814932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.814932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.814932 (E_RNA) where: Base-Base interactions energy: -620.141 where: short stacking energy: -256.437 Base-Backbone interact. energy: 0.247 local terms energy: -283.920433 where: bonds (distance) C4'-P energy: -62.233 bonds (distance) P-C4' energy: -68.445 flat angles C4'-P-C4' energy: -49.253 flat angles P-C4'-P energy: -32.903 tors. eta vs tors. theta energy: -71.086 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: 9 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -939.206406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.206406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.806406 (E_RNA) where: Base-Base interactions energy: -518.232 where: short stacking energy: -215.689 Base-Backbone interact. energy: -1.307 local terms energy: -261.267475 where: bonds (distance) C4'-P energy: -62.058 bonds (distance) P-C4' energy: -42.037 flat angles C4'-P-C4' energy: -62.116 flat angles P-C4'-P energy: -45.431 tors. eta vs tors. theta energy: -49.625 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: 8 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -899.507428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.507428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.707428 (E_RNA) where: Base-Base interactions energy: -504.939 where: short stacking energy: -213.676 Base-Backbone interact. energy: -0.302 local terms energy: -239.467267 where: bonds (distance) C4'-P energy: -49.125 bonds (distance) P-C4' energy: -60.223 flat angles C4'-P-C4' energy: -52.100 flat angles P-C4'-P energy: -33.971 tors. eta vs tors. theta energy: -44.048 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: 4 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1415.100407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.100407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.300407 (E_RNA) where: Base-Base interactions energy: -874.705 where: short stacking energy: -360.181 Base-Backbone interact. energy: -2.462 local terms energy: -383.132811 where: bonds (distance) C4'-P energy: -67.421 bonds (distance) P-C4' energy: -81.881 flat angles C4'-P-C4' energy: -76.782 flat angles P-C4'-P energy: -48.043 tors. eta vs tors. theta energy: -109.006 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: 2, replica: 5 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1397.297335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.297335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.297335 (E_RNA) where: Base-Base interactions energy: -863.740 where: short stacking energy: -362.455 Base-Backbone interact. energy: -2.250 local terms energy: -378.307045 where: bonds (distance) C4'-P energy: -62.631 bonds (distance) P-C4' energy: -69.551 flat angles C4'-P-C4' energy: -81.706 flat angles P-C4'-P energy: -58.177 tors. eta vs tors. theta energy: -106.242 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: 208 Temperature: 1.000000 Total energy: -1323.506965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.506965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.706965 (E_RNA) where: Base-Base interactions energy: -793.061 where: short stacking energy: -339.262 Base-Backbone interact. energy: -0.211 local terms energy: -375.435487 where: bonds (distance) C4'-P energy: -62.444 bonds (distance) P-C4' energy: -68.689 flat angles C4'-P-C4' energy: -73.762 flat angles P-C4'-P energy: -62.300 tors. eta vs tors. theta energy: -108.240 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: 4, replica: 3 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -1320.422055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.422055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.022055 (E_RNA) where: Base-Base interactions energy: -804.814 where: short stacking energy: -327.178 Base-Backbone interact. energy: -1.480 local terms energy: -355.727889 where: bonds (distance) C4'-P energy: -63.933 bonds (distance) P-C4' energy: -60.595 flat angles C4'-P-C4' energy: -71.958 flat angles P-C4'-P energy: -57.862 tors. eta vs tors. theta energy: -101.380 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: 208 Temperature: 1.100000 Total energy: -1219.442842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.442842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.042842 (E_RNA) where: Base-Base interactions energy: -731.982 where: short stacking energy: -315.052 Base-Backbone interact. energy: 0.378 local terms energy: -329.438894 where: bonds (distance) C4'-P energy: -57.492 bonds (distance) P-C4' energy: -55.693 flat angles C4'-P-C4' energy: -74.195 flat angles P-C4'-P energy: -53.202 tors. eta vs tors. theta energy: -88.856 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: 6 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -1019.089097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.089097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.489097 (E_RNA) where: Base-Base interactions energy: -578.221 where: short stacking energy: -255.495 Base-Backbone interact. energy: -1.624 local terms energy: -282.643351 where: bonds (distance) C4'-P energy: -48.315 bonds (distance) P-C4' energy: -73.314 flat angles C4'-P-C4' energy: -61.497 flat angles P-C4'-P energy: -35.334 tors. eta vs tors. theta energy: -64.183 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: 208 Temperature: 1.200000 Total energy: -1084.007021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.007021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.407021 (E_RNA) where: Base-Base interactions energy: -635.983 where: short stacking energy: -281.169 Base-Backbone interact. energy: 0.013 local terms energy: -291.437410 where: bonds (distance) C4'-P energy: -49.810 bonds (distance) P-C4' energy: -66.011 flat angles C4'-P-C4' energy: -61.533 flat angles P-C4'-P energy: -40.162 tors. eta vs tors. theta energy: -73.921 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: 10 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -1061.610297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.610297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.610297 (E_RNA) where: Base-Base interactions energy: -610.003 where: short stacking energy: -272.532 Base-Backbone interact. energy: -0.144 local terms energy: -298.463093 where: bonds (distance) C4'-P energy: -56.164 bonds (distance) P-C4' energy: -53.371 flat angles C4'-P-C4' energy: -55.766 flat angles P-C4'-P energy: -48.368 tors. eta vs tors. theta energy: -84.794 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: 8 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -949.759828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.759828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.959828 (E_RNA) where: Base-Base interactions energy: -542.832 where: short stacking energy: -217.807 Base-Backbone interact. energy: -0.453 local terms energy: -251.674409 where: bonds (distance) C4'-P energy: -55.337 bonds (distance) P-C4' energy: -52.923 flat angles C4'-P-C4' energy: -44.921 flat angles P-C4'-P energy: -43.340 tors. eta vs tors. theta energy: -55.154 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: 208 Temperature: 1.350000 Total energy: -891.701204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.701204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.701204 (E_RNA) where: Base-Base interactions energy: -485.401 where: short stacking energy: -202.220 Base-Backbone interact. energy: 2.339 local terms energy: -255.639291 where: bonds (distance) C4'-P energy: -55.065 bonds (distance) P-C4' energy: -48.887 flat angles C4'-P-C4' energy: -62.030 flat angles P-C4'-P energy: -43.981 tors. eta vs tors. theta energy: -45.676 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: 1, replica: 4 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1418.119688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.119688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.919688 (E_RNA) where: Base-Base interactions energy: -890.704 where: short stacking energy: -376.153 Base-Backbone interact. energy: -0.066 local terms energy: -376.149789 where: bonds (distance) C4'-P energy: -64.898 bonds (distance) P-C4' energy: -63.880 flat angles C4'-P-C4' energy: -78.971 flat angles P-C4'-P energy: -56.347 tors. eta vs tors. theta energy: -112.054 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: 2, replica: 5 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -1389.686468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.686468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.286468 (E_RNA) where: Base-Base interactions energy: -871.519 where: short stacking energy: -367.831 Base-Backbone interact. energy: -1.096 local terms energy: -358.671926 where: bonds (distance) C4'-P energy: -68.025 bonds (distance) P-C4' energy: -64.800 flat angles C4'-P-C4' energy: -68.661 flat angles P-C4'-P energy: -49.531 tors. eta vs tors. theta energy: -107.654 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: 3, replica: 2 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -1320.656791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.656791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.856791 (E_RNA) where: Base-Base interactions energy: -793.073 where: short stacking energy: -352.323 Base-Backbone interact. energy: -1.491 local terms energy: -371.293287 where: bonds (distance) C4'-P energy: -69.674 bonds (distance) P-C4' energy: -56.830 flat angles C4'-P-C4' energy: -82.854 flat angles P-C4'-P energy: -52.645 tors. eta vs tors. theta energy: -109.291 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: 3 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -1325.565149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.565149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.965149 (E_RNA) where: Base-Base interactions energy: -818.422 where: short stacking energy: -331.423 Base-Backbone interact. energy: -0.932 local terms energy: -349.611233 where: bonds (distance) C4'-P energy: -58.839 bonds (distance) P-C4' energy: -72.738 flat angles C4'-P-C4' energy: -73.070 flat angles P-C4'-P energy: -47.413 tors. eta vs tors. theta energy: -97.550 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: 209 Temperature: 1.100000 Total energy: -1221.829643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.829643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.629643 (E_RNA) where: Base-Base interactions energy: -755.224 where: short stacking energy: -296.278 Base-Backbone interact. energy: 0.807 local terms energy: -316.212019 where: bonds (distance) C4'-P energy: -59.243 bonds (distance) P-C4' energy: -61.450 flat angles C4'-P-C4' energy: -74.629 flat angles P-C4'-P energy: -44.166 tors. eta vs tors. theta energy: -76.724 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: 7 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -1098.296746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.296746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.296746 (E_RNA) where: Base-Base interactions energy: -639.577 where: short stacking energy: -283.038 Base-Backbone interact. energy: -1.326 local terms energy: -304.394207 where: bonds (distance) C4'-P energy: -57.085 bonds (distance) P-C4' energy: -67.274 flat angles C4'-P-C4' energy: -69.397 flat angles P-C4'-P energy: -39.602 tors. eta vs tors. theta energy: -71.037 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: 6 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -1053.952671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.952671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.352671 (E_RNA) where: Base-Base interactions energy: -597.805 where: short stacking energy: -257.501 Base-Backbone interact. energy: 0.877 local terms energy: -300.424243 where: bonds (distance) C4'-P energy: -63.652 bonds (distance) P-C4' energy: -62.955 flat angles C4'-P-C4' energy: -62.482 flat angles P-C4'-P energy: -42.352 tors. eta vs tors. theta energy: -68.984 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: 10 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -992.423304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.423304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.623304 (E_RNA) where: Base-Base interactions energy: -559.353 where: short stacking energy: -234.294 Base-Backbone interact. energy: 1.709 local terms energy: -279.980203 where: bonds (distance) C4'-P energy: -42.405 bonds (distance) P-C4' energy: -53.238 flat angles C4'-P-C4' energy: -70.240 flat angles P-C4'-P energy: -48.570 tors. eta vs tors. theta energy: -65.526 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: 8 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -953.471803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.471803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.871803 (E_RNA) where: Base-Base interactions energy: -553.053 where: short stacking energy: -223.076 Base-Backbone interact. energy: 0.353 local terms energy: -244.171341 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -53.383 flat angles C4'-P-C4' energy: -60.455 flat angles P-C4'-P energy: -42.397 tors. eta vs tors. theta energy: -49.711 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: 9 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -890.240910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.240910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.440910 (E_RNA) where: Base-Base interactions energy: -485.101 where: short stacking energy: -204.175 Base-Backbone interact. energy: -1.766 local terms energy: -257.574548 where: bonds (distance) C4'-P energy: -53.391 bonds (distance) P-C4' energy: -58.169 flat angles C4'-P-C4' energy: -60.197 flat angles P-C4'-P energy: -29.279 tors. eta vs tors. theta energy: -56.537 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: 1, replica: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1416.349637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.349637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.949637 (E_RNA) where: Base-Base interactions energy: -876.134 where: short stacking energy: -366.574 Base-Backbone interact. energy: -0.652 local terms energy: -381.163631 where: bonds (distance) C4'-P energy: -72.887 bonds (distance) P-C4' energy: -61.531 flat angles C4'-P-C4' energy: -80.429 flat angles P-C4'-P energy: -52.556 tors. eta vs tors. theta energy: -113.761 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: 2, replica: 4 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -1394.826296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.826296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.026296 (E_RNA) where: Base-Base interactions energy: -867.218 where: short stacking energy: -365.433 Base-Backbone interact. energy: 0.118 local terms energy: -372.926823 where: bonds (distance) C4'-P energy: -61.208 bonds (distance) P-C4' energy: -72.272 flat angles C4'-P-C4' energy: -75.722 flat angles P-C4'-P energy: -48.863 tors. eta vs tors. theta energy: -114.862 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: 3 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -1352.789445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.789445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.989445 (E_RNA) where: Base-Base interactions energy: -829.294 where: short stacking energy: -343.955 Base-Backbone interact. energy: 0.945 local terms energy: -369.640301 where: bonds (distance) C4'-P energy: -65.546 bonds (distance) P-C4' energy: -68.318 flat angles C4'-P-C4' energy: -75.672 flat angles P-C4'-P energy: -49.168 tors. eta vs tors. theta energy: -110.937 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: 210 Temperature: 1.050000 Total energy: -1302.833571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.833571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.233571 (E_RNA) where: Base-Base interactions energy: -794.307 where: short stacking energy: -337.980 Base-Backbone interact. energy: -0.834 local terms energy: -351.092303 where: bonds (distance) C4'-P energy: -63.314 bonds (distance) P-C4' energy: -62.513 flat angles C4'-P-C4' energy: -74.072 flat angles P-C4'-P energy: -39.118 tors. eta vs tors. theta energy: -112.076 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: 210 Temperature: 1.100000 Total energy: -1234.136763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.136763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.336763 (E_RNA) where: Base-Base interactions energy: -760.640 where: short stacking energy: -314.235 Base-Backbone interact. energy: -0.319 local terms energy: -318.377274 where: bonds (distance) C4'-P energy: -68.116 bonds (distance) P-C4' energy: -49.951 flat angles C4'-P-C4' energy: -68.578 flat angles P-C4'-P energy: -42.707 tors. eta vs tors. theta energy: -89.025 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: 6, replica: 7 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -1120.432813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.432813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.032813 (E_RNA) where: Base-Base interactions energy: -653.066 where: short stacking energy: -279.863 Base-Backbone interact. energy: -0.688 local terms energy: -317.278732 where: bonds (distance) C4'-P energy: -66.674 bonds (distance) P-C4' energy: -56.986 flat angles C4'-P-C4' energy: -76.896 flat angles P-C4'-P energy: -47.718 tors. eta vs tors. theta energy: -69.004 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: 6 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -1012.464045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.464045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.864045 (E_RNA) where: Base-Base interactions energy: -597.168 where: short stacking energy: -263.923 Base-Backbone interact. energy: 0.467 local terms energy: -268.163331 where: bonds (distance) C4'-P energy: -47.060 bonds (distance) P-C4' energy: -51.293 flat angles C4'-P-C4' energy: -64.192 flat angles P-C4'-P energy: -45.537 tors. eta vs tors. theta energy: -60.082 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: 10 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -937.612590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.612590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.212590 (E_RNA) where: Base-Base interactions energy: -522.260 where: short stacking energy: -219.159 Base-Backbone interact. energy: -0.237 local terms energy: -256.715978 where: bonds (distance) C4'-P energy: -55.781 bonds (distance) P-C4' energy: -62.327 flat angles C4'-P-C4' energy: -53.569 flat angles P-C4'-P energy: -39.572 tors. eta vs tors. theta energy: -45.468 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: 9, replica: 8 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -950.322368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.322368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.322368 (E_RNA) where: Base-Base interactions energy: -526.716 where: short stacking energy: -226.933 Base-Backbone interact. energy: -0.691 local terms energy: -269.915889 where: bonds (distance) C4'-P energy: -54.323 bonds (distance) P-C4' energy: -55.684 flat angles C4'-P-C4' energy: -62.150 flat angles P-C4'-P energy: -41.109 tors. eta vs tors. theta energy: -56.650 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: 9 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -883.630217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.630217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.630217 (E_RNA) where: Base-Base interactions energy: -499.632 where: short stacking energy: -199.898 Base-Backbone interact. energy: -2.725 local terms energy: -228.272594 where: bonds (distance) C4'-P energy: -39.242 bonds (distance) P-C4' energy: -62.144 flat angles C4'-P-C4' energy: -56.299 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -44.871 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: 1, replica: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1409.794177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.794177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.394177 (E_RNA) where: Base-Base interactions energy: -864.638 where: short stacking energy: -380.127 Base-Backbone interact. energy: -0.452 local terms energy: -386.303765 where: bonds (distance) C4'-P energy: -73.774 bonds (distance) P-C4' energy: -68.512 flat angles C4'-P-C4' energy: -78.223 flat angles P-C4'-P energy: -47.921 tors. eta vs tors. theta energy: -117.873 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: 2, replica: 3 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -1367.687291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.687291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.087291 (E_RNA) where: Base-Base interactions energy: -834.435 where: short stacking energy: -351.259 Base-Backbone interact. energy: -6.363 local terms energy: -370.289207 where: bonds (distance) C4'-P energy: -69.626 bonds (distance) P-C4' energy: -63.343 flat angles C4'-P-C4' energy: -80.818 flat angles P-C4'-P energy: -54.157 tors. eta vs tors. theta energy: -102.346 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: 4 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -1364.955636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.955636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.555636 (E_RNA) where: Base-Base interactions energy: -859.479 where: short stacking energy: -348.306 Base-Backbone interact. energy: 0.490 local terms energy: -347.566036 where: bonds (distance) C4'-P energy: -59.536 bonds (distance) P-C4' energy: -68.332 flat angles C4'-P-C4' energy: -65.812 flat angles P-C4'-P energy: -48.082 tors. eta vs tors. theta energy: -105.804 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: 2 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -1319.760947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.760947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.360947 (E_RNA) where: Base-Base interactions energy: -795.132 where: short stacking energy: -339.857 Base-Backbone interact. energy: 0.086 local terms energy: -366.315095 where: bonds (distance) C4'-P energy: -62.953 bonds (distance) P-C4' energy: -64.434 flat angles C4'-P-C4' energy: -72.237 flat angles P-C4'-P energy: -59.479 tors. eta vs tors. theta energy: -107.212 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: 211 Temperature: 1.100000 Total energy: -1241.705673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.705673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.705673 (E_RNA) where: Base-Base interactions energy: -757.100 where: short stacking energy: -333.878 Base-Backbone interact. energy: -0.756 local terms energy: -330.849285 where: bonds (distance) C4'-P energy: -52.566 bonds (distance) P-C4' energy: -59.112 flat angles C4'-P-C4' energy: -68.638 flat angles P-C4'-P energy: -47.796 tors. eta vs tors. theta energy: -102.737 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: 7 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -1133.220970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.220970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.820970 (E_RNA) where: Base-Base interactions energy: -664.340 where: short stacking energy: -285.522 Base-Backbone interact. energy: -1.894 local terms energy: -308.587139 where: bonds (distance) C4'-P energy: -51.487 bonds (distance) P-C4' energy: -68.098 flat angles C4'-P-C4' energy: -65.488 flat angles P-C4'-P energy: -41.636 tors. eta vs tors. theta energy: -81.878 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: 211 Temperature: 1.200000 Total energy: -1006.133523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.133523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.533523 (E_RNA) where: Base-Base interactions energy: -554.806 where: short stacking energy: -248.616 Base-Backbone interact. energy: -1.076 local terms energy: -293.651602 where: bonds (distance) C4'-P energy: -56.892 bonds (distance) P-C4' energy: -58.649 flat angles C4'-P-C4' energy: -59.896 flat angles P-C4'-P energy: -45.125 tors. eta vs tors. theta energy: -73.090 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: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -957.409256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.409256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.809256 (E_RNA) where: Base-Base interactions energy: -535.812 where: short stacking energy: -234.282 Base-Backbone interact. energy: 3.620 local terms energy: -268.618025 where: bonds (distance) C4'-P energy: -57.979 bonds (distance) P-C4' energy: -60.178 flat angles C4'-P-C4' energy: -61.452 flat angles P-C4'-P energy: -37.224 tors. eta vs tors. theta energy: -51.786 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: 8 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -914.256576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.256576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.856576 (E_RNA) where: Base-Base interactions energy: -515.548 where: short stacking energy: -225.341 Base-Backbone interact. energy: -1.196 local terms energy: -239.112670 where: bonds (distance) C4'-P energy: -54.071 bonds (distance) P-C4' energy: -54.191 flat angles C4'-P-C4' energy: -52.469 flat angles P-C4'-P energy: -29.524 tors. eta vs tors. theta energy: -48.859 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: 211 Temperature: 1.350000 Total energy: -895.685895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.685895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.885895 (E_RNA) where: Base-Base interactions energy: -476.262 where: short stacking energy: -183.232 Base-Backbone interact. energy: -1.136 local terms energy: -263.488450 where: bonds (distance) C4'-P energy: -50.076 bonds (distance) P-C4' energy: -64.367 flat angles C4'-P-C4' energy: -62.330 flat angles P-C4'-P energy: -42.121 tors. eta vs tors. theta energy: -44.596 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: 3 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1380.252524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.252524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.652524 (E_RNA) where: Base-Base interactions energy: -846.740 where: short stacking energy: -349.501 Base-Backbone interact. energy: -5.717 local terms energy: -371.195412 where: bonds (distance) C4'-P energy: -65.868 bonds (distance) P-C4' energy: -68.389 flat angles C4'-P-C4' energy: -76.154 flat angles P-C4'-P energy: -49.588 tors. eta vs tors. theta energy: -111.196 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: 2, replica: 5 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -1387.942786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.942786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.542786 (E_RNA) where: Base-Base interactions energy: -850.093 where: short stacking energy: -354.339 Base-Backbone interact. energy: -1.146 local terms energy: -378.303041 where: bonds (distance) C4'-P energy: -69.849 bonds (distance) P-C4' energy: -68.318 flat angles C4'-P-C4' energy: -76.601 flat angles P-C4'-P energy: -54.364 tors. eta vs tors. theta energy: -109.171 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: 3, replica: 4 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -1357.864244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.864244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.864244 (E_RNA) where: Base-Base interactions energy: -854.503 where: short stacking energy: -353.350 Base-Backbone interact. energy: -0.539 local terms energy: -349.823091 where: bonds (distance) C4'-P energy: -64.443 bonds (distance) P-C4' energy: -61.840 flat angles C4'-P-C4' energy: -78.210 flat angles P-C4'-P energy: -40.558 tors. eta vs tors. theta energy: -104.772 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: 2 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -1306.017824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.017824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.417824 (E_RNA) where: Base-Base interactions energy: -786.052 where: short stacking energy: -345.481 Base-Backbone interact. energy: 0.059 local terms energy: -363.424864 where: bonds (distance) C4'-P energy: -62.495 bonds (distance) P-C4' energy: -68.312 flat angles C4'-P-C4' energy: -77.416 flat angles P-C4'-P energy: -44.650 tors. eta vs tors. theta energy: -110.552 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: 212 Temperature: 1.100000 Total energy: -1258.721039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.721039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.121039 (E_RNA) where: Base-Base interactions energy: -773.532 where: short stacking energy: -305.444 Base-Backbone interact. energy: -0.338 local terms energy: -328.251307 where: bonds (distance) C4'-P energy: -59.867 bonds (distance) P-C4' energy: -63.226 flat angles C4'-P-C4' energy: -68.164 flat angles P-C4'-P energy: -45.745 tors. eta vs tors. theta energy: -91.249 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: 7 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -1170.905137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.905137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.105137 (E_RNA) where: Base-Base interactions energy: -678.884 where: short stacking energy: -276.416 Base-Backbone interact. energy: -0.713 local terms energy: -336.508432 where: bonds (distance) C4'-P energy: -61.546 bonds (distance) P-C4' energy: -67.847 flat angles C4'-P-C4' energy: -71.045 flat angles P-C4'-P energy: -50.482 tors. eta vs tors. theta energy: -85.588 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: 6 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -1017.900705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.900705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.500705 (E_RNA) where: Base-Base interactions energy: -565.959 where: short stacking energy: -251.969 Base-Backbone interact. energy: -0.540 local terms energy: -293.002344 where: bonds (distance) C4'-P energy: -61.083 bonds (distance) P-C4' energy: -63.095 flat angles C4'-P-C4' energy: -62.713 flat angles P-C4'-P energy: -37.030 tors. eta vs tors. theta energy: -69.082 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: 10 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -983.693168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.693168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.693168 (E_RNA) where: Base-Base interactions energy: -578.078 where: short stacking energy: -239.582 Base-Backbone interact. energy: 2.800 local terms energy: -255.415379 where: bonds (distance) C4'-P energy: -55.605 bonds (distance) P-C4' energy: -54.249 flat angles C4'-P-C4' energy: -71.285 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -49.732 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: 8 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -946.088137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.088137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.888137 (E_RNA) where: Base-Base interactions energy: -520.236 where: short stacking energy: -219.337 Base-Backbone interact. energy: -0.222 local terms energy: -274.430581 where: bonds (distance) C4'-P energy: -46.409 bonds (distance) P-C4' energy: -60.279 flat angles C4'-P-C4' energy: -70.930 flat angles P-C4'-P energy: -40.032 tors. eta vs tors. theta energy: -56.781 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: 10, replica: 9 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -916.033721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.033721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.033721 (E_RNA) where: Base-Base interactions energy: -502.676 where: short stacking energy: -211.669 Base-Backbone interact. energy: -2.652 local terms energy: -257.706360 where: bonds (distance) C4'-P energy: -52.153 bonds (distance) P-C4' energy: -64.944 flat angles C4'-P-C4' energy: -56.473 flat angles P-C4'-P energy: -32.963 tors. eta vs tors. theta energy: -51.174 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: 1, replica: 3 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1397.854243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.854243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.254243 (E_RNA) where: Base-Base interactions energy: -856.250 where: short stacking energy: -358.615 Base-Backbone interact. energy: -2.082 local terms energy: -382.922440 where: bonds (distance) C4'-P energy: -65.300 bonds (distance) P-C4' energy: -72.221 flat angles C4'-P-C4' energy: -81.443 flat angles P-C4'-P energy: -55.240 tors. eta vs tors. theta energy: -108.718 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: 2, replica: 5 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -1413.564638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.564638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.164638 (E_RNA) where: Base-Base interactions energy: -868.442 where: short stacking energy: -359.121 Base-Backbone interact. energy: -0.220 local terms energy: -386.502681 where: bonds (distance) C4'-P energy: -68.909 bonds (distance) P-C4' energy: -75.647 flat angles C4'-P-C4' energy: -73.402 flat angles P-C4'-P energy: -54.064 tors. eta vs tors. theta energy: -114.482 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: 3, replica: 4 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -1334.040515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.040515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.640515 (E_RNA) where: Base-Base interactions energy: -835.756 where: short stacking energy: -347.253 Base-Backbone interact. energy: -1.803 local terms energy: -338.080939 where: bonds (distance) C4'-P energy: -61.831 bonds (distance) P-C4' energy: -55.388 flat angles C4'-P-C4' energy: -67.643 flat angles P-C4'-P energy: -49.402 tors. eta vs tors. theta energy: -103.818 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: 2 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -1319.125416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.125416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.525416 (E_RNA) where: Base-Base interactions energy: -790.309 where: short stacking energy: -337.049 Base-Backbone interact. energy: 0.777 local terms energy: -372.993355 where: bonds (distance) C4'-P energy: -60.923 bonds (distance) P-C4' energy: -70.507 flat angles C4'-P-C4' energy: -73.901 flat angles P-C4'-P energy: -52.851 tors. eta vs tors. theta energy: -114.812 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: 213 Temperature: 1.100000 Total energy: -1232.631092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.631092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.631092 (E_RNA) where: Base-Base interactions energy: -736.982 where: short stacking energy: -298.554 Base-Backbone interact. energy: -0.980 local terms energy: -341.669011 where: bonds (distance) C4'-P energy: -71.449 bonds (distance) P-C4' energy: -67.143 flat angles C4'-P-C4' energy: -67.725 flat angles P-C4'-P energy: -48.167 tors. eta vs tors. theta energy: -87.186 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: 7 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -1157.885093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.885093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.285093 (E_RNA) where: Base-Base interactions energy: -682.275 where: short stacking energy: -283.031 Base-Backbone interact. energy: -2.216 local terms energy: -316.794724 where: bonds (distance) C4'-P energy: -62.410 bonds (distance) P-C4' energy: -62.409 flat angles C4'-P-C4' energy: -73.991 flat angles P-C4'-P energy: -42.632 tors. eta vs tors. theta energy: -75.352 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: 6 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -998.142120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.142120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.542120 (E_RNA) where: Base-Base interactions energy: -560.393 where: short stacking energy: -258.193 Base-Backbone interact. energy: -0.555 local terms energy: -289.594371 where: bonds (distance) C4'-P energy: -57.170 bonds (distance) P-C4' energy: -63.622 flat angles C4'-P-C4' energy: -51.295 flat angles P-C4'-P energy: -47.774 tors. eta vs tors. theta energy: -69.733 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: 8 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -965.617108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.617108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.617108 (E_RNA) where: Base-Base interactions energy: -541.003 where: short stacking energy: -232.335 Base-Backbone interact. energy: 0.449 local terms energy: -272.062502 where: bonds (distance) C4'-P energy: -58.059 bonds (distance) P-C4' energy: -54.668 flat angles C4'-P-C4' energy: -66.276 flat angles P-C4'-P energy: -37.974 tors. eta vs tors. theta energy: -55.086 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: 10 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -918.869471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.869471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.069471 (E_RNA) where: Base-Base interactions energy: -523.772 where: short stacking energy: -220.119 Base-Backbone interact. energy: -0.360 local terms energy: -248.937167 where: bonds (distance) C4'-P energy: -62.647 bonds (distance) P-C4' energy: -57.584 flat angles C4'-P-C4' energy: -63.046 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -41.127 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: 9 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -913.296241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.296241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.896241 (E_RNA) where: Base-Base interactions energy: -509.148 where: short stacking energy: -205.682 Base-Backbone interact. energy: 0.243 local terms energy: -254.990691 where: bonds (distance) C4'-P energy: -55.357 bonds (distance) P-C4' energy: -50.293 flat angles C4'-P-C4' energy: -61.241 flat angles P-C4'-P energy: -31.787 tors. eta vs tors. theta energy: -56.313 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: 3 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1400.594240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.594240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.594240 (E_RNA) where: Base-Base interactions energy: -879.632 where: short stacking energy: -358.907 Base-Backbone interact. energy: -3.943 local terms energy: -364.018989 where: bonds (distance) C4'-P energy: -71.189 bonds (distance) P-C4' energy: -68.455 flat angles C4'-P-C4' energy: -69.651 flat angles P-C4'-P energy: -53.826 tors. eta vs tors. theta energy: -100.898 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: 2, replica: 5 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -1398.258187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.258187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.858187 (E_RNA) where: Base-Base interactions energy: -863.006 where: short stacking energy: -367.259 Base-Backbone interact. energy: -1.585 local terms energy: -375.266616 where: bonds (distance) C4'-P energy: -69.045 bonds (distance) P-C4' energy: -61.638 flat angles C4'-P-C4' energy: -79.890 flat angles P-C4'-P energy: -51.140 tors. eta vs tors. theta energy: -113.555 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: 3, replica: 4 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -1359.200420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.200420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.800420 (E_RNA) where: Base-Base interactions energy: -830.751 where: short stacking energy: -347.741 Base-Backbone interact. energy: -1.173 local terms energy: -368.876519 where: bonds (distance) C4'-P energy: -59.847 bonds (distance) P-C4' energy: -71.903 flat angles C4'-P-C4' energy: -74.141 flat angles P-C4'-P energy: -55.315 tors. eta vs tors. theta energy: -107.671 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: 2 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -1306.641892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.641892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.641892 (E_RNA) where: Base-Base interactions energy: -806.170 where: short stacking energy: -344.510 Base-Backbone interact. energy: -1.390 local terms energy: -346.082141 where: bonds (distance) C4'-P energy: -56.765 bonds (distance) P-C4' energy: -55.918 flat angles C4'-P-C4' energy: -78.810 flat angles P-C4'-P energy: -51.643 tors. eta vs tors. theta energy: -102.946 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: 214 Temperature: 1.100000 Total energy: -1263.876700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.876700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.476700 (E_RNA) where: Base-Base interactions energy: -781.081 where: short stacking energy: -340.706 Base-Backbone interact. energy: 3.489 local terms energy: -327.885318 where: bonds (distance) C4'-P energy: -55.509 bonds (distance) P-C4' energy: -58.441 flat angles C4'-P-C4' energy: -72.842 flat angles P-C4'-P energy: -40.138 tors. eta vs tors. theta energy: -100.955 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: 7 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -1161.156273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.156273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.756273 (E_RNA) where: Base-Base interactions energy: -693.282 where: short stacking energy: -281.362 Base-Backbone interact. energy: 1.960 local terms energy: -311.434593 where: bonds (distance) C4'-P energy: -59.141 bonds (distance) P-C4' energy: -49.918 flat angles C4'-P-C4' energy: -74.271 flat angles P-C4'-P energy: -45.016 tors. eta vs tors. theta energy: -83.089 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: 214 Temperature: 1.200000 Total energy: -964.812200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.812200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.212200 (E_RNA) where: Base-Base interactions energy: -569.665 where: short stacking energy: -254.041 Base-Backbone interact. energy: 6.150 local terms energy: -244.697732 where: bonds (distance) C4'-P energy: -51.215 bonds (distance) P-C4' energy: -45.889 flat angles C4'-P-C4' energy: -55.016 flat angles P-C4'-P energy: -34.966 tors. eta vs tors. theta energy: -57.611 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: 8 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -964.040075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.040075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.640075 (E_RNA) where: Base-Base interactions energy: -539.686 where: short stacking energy: -232.203 Base-Backbone interact. energy: -0.840 local terms energy: -265.113535 where: bonds (distance) C4'-P energy: -53.443 bonds (distance) P-C4' energy: -38.878 flat angles C4'-P-C4' energy: -68.895 flat angles P-C4'-P energy: -37.058 tors. eta vs tors. theta energy: -66.839 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: 9, replica: 9 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -961.983456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.983456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.583456 (E_RNA) where: Base-Base interactions energy: -538.349 where: short stacking energy: -234.447 Base-Backbone interact. energy: 1.075 local terms energy: -266.309950 where: bonds (distance) C4'-P energy: -51.647 bonds (distance) P-C4' energy: -55.784 flat angles C4'-P-C4' energy: -61.914 flat angles P-C4'-P energy: -44.605 tors. eta vs tors. theta energy: -52.359 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: 10 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -925.022840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.022840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.622840 (E_RNA) where: Base-Base interactions energy: -511.389 where: short stacking energy: -209.674 Base-Backbone interact. energy: -0.206 local terms energy: -255.028139 where: bonds (distance) C4'-P energy: -55.936 bonds (distance) P-C4' energy: -52.862 flat angles C4'-P-C4' energy: -51.741 flat angles P-C4'-P energy: -36.646 tors. eta vs tors. theta energy: -57.843 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: 3 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1427.514261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.514261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.114261 (E_RNA) where: Base-Base interactions energy: -888.715 where: short stacking energy: -365.191 Base-Backbone interact. energy: -2.757 local terms energy: -377.641901 where: bonds (distance) C4'-P energy: -67.427 bonds (distance) P-C4' energy: -70.461 flat angles C4'-P-C4' energy: -77.969 flat angles P-C4'-P energy: -53.465 tors. eta vs tors. theta energy: -108.320 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: 2, replica: 5 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -1398.078480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.078480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.678480 (E_RNA) where: Base-Base interactions energy: -892.271 where: short stacking energy: -366.152 Base-Backbone interact. energy: -2.477 local terms energy: -344.930059 where: bonds (distance) C4'-P energy: -59.220 bonds (distance) P-C4' energy: -60.572 flat angles C4'-P-C4' energy: -72.837 flat angles P-C4'-P energy: -50.506 tors. eta vs tors. theta energy: -101.795 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: 3, replica: 4 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -1361.616883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.616883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.216883 (E_RNA) where: Base-Base interactions energy: -850.440 where: short stacking energy: -366.071 Base-Backbone interact. energy: -0.281 local terms energy: -352.495839 where: bonds (distance) C4'-P energy: -64.986 bonds (distance) P-C4' energy: -59.196 flat angles C4'-P-C4' energy: -73.335 flat angles P-C4'-P energy: -41.811 tors. eta vs tors. theta energy: -113.168 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: 2 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -1303.176991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.176991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.776991 (E_RNA) where: Base-Base interactions energy: -805.490 where: short stacking energy: -351.612 Base-Backbone interact. energy: 2.146 local terms energy: -341.432690 where: bonds (distance) C4'-P energy: -58.504 bonds (distance) P-C4' energy: -52.154 flat angles C4'-P-C4' energy: -76.937 flat angles P-C4'-P energy: -50.335 tors. eta vs tors. theta energy: -103.504 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: 215 Temperature: 1.100000 Total energy: -1232.141902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.141902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.541902 (E_RNA) where: Base-Base interactions energy: -751.790 where: short stacking energy: -313.213 Base-Backbone interact. energy: -0.583 local terms energy: -323.169039 where: bonds (distance) C4'-P energy: -56.769 bonds (distance) P-C4' energy: -60.347 flat angles C4'-P-C4' energy: -69.912 flat angles P-C4'-P energy: -46.827 tors. eta vs tors. theta energy: -89.313 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: 7 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -1172.520469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.520469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.520469 (E_RNA) where: Base-Base interactions energy: -695.819 where: short stacking energy: -301.575 Base-Backbone interact. energy: 3.163 local terms energy: -326.864828 where: bonds (distance) C4'-P energy: -56.645 bonds (distance) P-C4' energy: -72.179 flat angles C4'-P-C4' energy: -68.164 flat angles P-C4'-P energy: -48.973 tors. eta vs tors. theta energy: -80.904 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: 6 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -977.808464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.808464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.008464 (E_RNA) where: Base-Base interactions energy: -526.506 where: short stacking energy: -236.234 Base-Backbone interact. energy: -1.128 local terms energy: -295.374752 where: bonds (distance) C4'-P energy: -62.400 bonds (distance) P-C4' energy: -65.952 flat angles C4'-P-C4' energy: -70.141 flat angles P-C4'-P energy: -33.308 tors. eta vs tors. theta energy: -63.574 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: 8, replica: 9 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -971.007222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.007222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.407222 (E_RNA) where: Base-Base interactions energy: -554.862 where: short stacking energy: -232.620 Base-Backbone interact. energy: -1.851 local terms energy: -257.694464 where: bonds (distance) C4'-P energy: -53.879 bonds (distance) P-C4' energy: -57.196 flat angles C4'-P-C4' energy: -61.850 flat angles P-C4'-P energy: -39.689 tors. eta vs tors. theta energy: -45.080 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: 8 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -932.944217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.944217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.144217 (E_RNA) where: Base-Base interactions energy: -520.297 where: short stacking energy: -216.440 Base-Backbone interact. energy: 0.231 local terms energy: -258.077493 where: bonds (distance) C4'-P energy: -62.854 bonds (distance) P-C4' energy: -56.068 flat angles C4'-P-C4' energy: -63.628 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -50.776 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: 10 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -933.324015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.324015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.324015 (E_RNA) where: Base-Base interactions energy: -516.219 where: short stacking energy: -224.322 Base-Backbone interact. energy: 2.156 local terms energy: -266.261701 where: bonds (distance) C4'-P energy: -48.226 bonds (distance) P-C4' energy: -53.068 flat angles C4'-P-C4' energy: -66.160 flat angles P-C4'-P energy: -47.019 tors. eta vs tors. theta energy: -51.789 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: 1, replica: 5 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1421.371821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.371821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.571821 (E_RNA) where: Base-Base interactions energy: -866.769 where: short stacking energy: -356.519 Base-Backbone interact. energy: -2.402 local terms energy: -397.400579 where: bonds (distance) C4'-P energy: -71.937 bonds (distance) P-C4' energy: -72.763 flat angles C4'-P-C4' energy: -79.916 flat angles P-C4'-P energy: -64.652 tors. eta vs tors. theta energy: -108.133 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: 2, replica: 3 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1369.094585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.094585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.694585 (E_RNA) where: Base-Base interactions energy: -848.694 where: short stacking energy: -352.576 Base-Backbone interact. energy: -0.205 local terms energy: -361.796116 where: bonds (distance) C4'-P energy: -63.327 bonds (distance) P-C4' energy: -69.629 flat angles C4'-P-C4' energy: -72.753 flat angles P-C4'-P energy: -53.249 tors. eta vs tors. theta energy: -102.839 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: 3, replica: 4 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -1338.726842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.726842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.326842 (E_RNA) where: Base-Base interactions energy: -820.108 where: short stacking energy: -342.209 Base-Backbone interact. energy: 0.263 local terms energy: -360.481720 where: bonds (distance) C4'-P energy: -57.449 bonds (distance) P-C4' energy: -71.807 flat angles C4'-P-C4' energy: -69.064 flat angles P-C4'-P energy: -49.393 tors. eta vs tors. theta energy: -112.769 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: 2 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -1298.994829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.994829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.394829 (E_RNA) where: Base-Base interactions energy: -788.237 where: short stacking energy: -327.620 Base-Backbone interact. energy: -1.762 local terms energy: -352.395659 where: bonds (distance) C4'-P energy: -71.039 bonds (distance) P-C4' energy: -64.607 flat angles C4'-P-C4' energy: -72.083 flat angles P-C4'-P energy: -41.068 tors. eta vs tors. theta energy: -103.598 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: 216 Temperature: 1.100000 Total energy: -1237.114310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.114310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.714310 (E_RNA) where: Base-Base interactions energy: -759.477 where: short stacking energy: -315.261 Base-Backbone interact. energy: -1.327 local terms energy: -317.910649 where: bonds (distance) C4'-P energy: -55.899 bonds (distance) P-C4' energy: -57.591 flat angles C4'-P-C4' energy: -62.781 flat angles P-C4'-P energy: -44.763 tors. eta vs tors. theta energy: -96.876 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: 7 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -1159.303601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.303601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.903601 (E_RNA) where: Base-Base interactions energy: -690.537 where: short stacking energy: -274.301 Base-Backbone interact. energy: 1.590 local terms energy: -311.957037 where: bonds (distance) C4'-P energy: -58.868 bonds (distance) P-C4' energy: -70.519 flat angles C4'-P-C4' energy: -63.872 flat angles P-C4'-P energy: -41.015 tors. eta vs tors. theta energy: -77.684 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: 9 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -1001.953442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.953442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.353442 (E_RNA) where: Base-Base interactions energy: -558.279 where: short stacking energy: -243.946 Base-Backbone interact. energy: 1.182 local terms energy: -288.256178 where: bonds (distance) C4'-P energy: -60.300 bonds (distance) P-C4' energy: -65.206 flat angles C4'-P-C4' energy: -59.095 flat angles P-C4'-P energy: -47.234 tors. eta vs tors. theta energy: -56.421 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: 6 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -962.707309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.707309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.307309 (E_RNA) where: Base-Base interactions energy: -534.625 where: short stacking energy: -217.222 Base-Backbone interact. energy: 1.833 local terms energy: -271.515388 where: bonds (distance) C4'-P energy: -65.147 bonds (distance) P-C4' energy: -58.805 flat angles C4'-P-C4' energy: -60.603 flat angles P-C4'-P energy: -33.966 tors. eta vs tors. theta energy: -52.995 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: 9, replica: 10 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -942.826011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.826011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.426011 (E_RNA) where: Base-Base interactions energy: -517.728 where: short stacking energy: -201.852 Base-Backbone interact. energy: -3.557 local terms energy: -263.141206 where: bonds (distance) C4'-P energy: -57.282 bonds (distance) P-C4' energy: -55.323 flat angles C4'-P-C4' energy: -65.204 flat angles P-C4'-P energy: -33.325 tors. eta vs tors. theta energy: -52.008 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: 8 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -905.350518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.350518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.550518 (E_RNA) where: Base-Base interactions energy: -516.424 where: short stacking energy: -215.568 Base-Backbone interact. energy: 0.171 local terms energy: -234.297655 where: bonds (distance) C4'-P energy: -44.232 bonds (distance) P-C4' energy: -51.394 flat angles C4'-P-C4' energy: -58.295 flat angles P-C4'-P energy: -33.400 tors. eta vs tors. theta energy: -46.978 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: 217 Temperature: 0.900000 Total energy: -1429.718160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.718160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.318160 (E_RNA) where: Base-Base interactions energy: -889.248 where: short stacking energy: -378.330 Base-Backbone interact. energy: -0.256 local terms energy: -381.813987 where: bonds (distance) C4'-P energy: -65.916 bonds (distance) P-C4' energy: -69.080 flat angles C4'-P-C4' energy: -82.067 flat angles P-C4'-P energy: -51.018 tors. eta vs tors. theta energy: -113.734 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: 2, replica: 3 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -1365.959598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.959598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.559598 (E_RNA) where: Base-Base interactions energy: -841.105 where: short stacking energy: -351.071 Base-Backbone interact. energy: -1.845 local terms energy: -364.610046 where: bonds (distance) C4'-P energy: -70.908 bonds (distance) P-C4' energy: -64.605 flat angles C4'-P-C4' energy: -82.034 flat angles P-C4'-P energy: -44.733 tors. eta vs tors. theta energy: -102.330 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: 3, replica: 4 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -1345.708523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.708523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.108523 (E_RNA) where: Base-Base interactions energy: -835.275 where: short stacking energy: -351.282 Base-Backbone interact. energy: -0.618 local terms energy: -353.215241 where: bonds (distance) C4'-P energy: -69.283 bonds (distance) P-C4' energy: -63.852 flat angles C4'-P-C4' energy: -68.306 flat angles P-C4'-P energy: -46.764 tors. eta vs tors. theta energy: -105.009 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: 217 Temperature: 1.050000 Total energy: -1268.201760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.201760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.801760 (E_RNA) where: Base-Base interactions energy: -778.259 where: short stacking energy: -321.112 Base-Backbone interact. energy: 0.672 local terms energy: -341.214482 where: bonds (distance) C4'-P energy: -56.745 bonds (distance) P-C4' energy: -65.604 flat angles C4'-P-C4' energy: -79.854 flat angles P-C4'-P energy: -46.901 tors. eta vs tors. theta energy: -92.111 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -1296.695828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.695828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.095828 (E_RNA) where: Base-Base interactions energy: -797.188 where: short stacking energy: -345.435 Base-Backbone interact. energy: -0.450 local terms energy: -342.457895 where: bonds (distance) C4'-P energy: -52.648 bonds (distance) P-C4' energy: -58.837 flat angles C4'-P-C4' energy: -72.645 flat angles P-C4'-P energy: -51.306 tors. eta vs tors. theta energy: -107.022 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: 7 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -1190.935882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.935882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.735882 (E_RNA) where: Base-Base interactions energy: -728.504 where: short stacking energy: -308.494 Base-Backbone interact. energy: -1.139 local terms energy: -310.092263 where: bonds (distance) C4'-P energy: -53.474 bonds (distance) P-C4' energy: -63.506 flat angles C4'-P-C4' energy: -59.614 flat angles P-C4'-P energy: -43.034 tors. eta vs tors. theta energy: -90.464 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: 9 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -979.998217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.998217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.798217 (E_RNA) where: Base-Base interactions energy: -567.595 where: short stacking energy: -244.712 Base-Backbone interact. energy: -0.556 local terms energy: -260.646518 where: bonds (distance) C4'-P energy: -44.352 bonds (distance) P-C4' energy: -53.758 flat angles C4'-P-C4' energy: -73.061 flat angles P-C4'-P energy: -31.748 tors. eta vs tors. theta energy: -57.727 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: 10 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -960.911666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.911666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.511666 (E_RNA) where: Base-Base interactions energy: -540.621 where: short stacking energy: -240.383 Base-Backbone interact. energy: -0.002 local terms energy: -261.888685 where: bonds (distance) C4'-P energy: -49.331 bonds (distance) P-C4' energy: -62.229 flat angles C4'-P-C4' energy: -60.948 flat angles P-C4'-P energy: -39.837 tors. eta vs tors. theta energy: -49.545 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: 9, replica: 6 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -946.613436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.613436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.013436 (E_RNA) where: Base-Base interactions energy: -534.265 where: short stacking energy: -219.298 Base-Backbone interact. energy: -0.179 local terms energy: -255.569898 where: bonds (distance) C4'-P energy: -55.878 bonds (distance) P-C4' energy: -58.912 flat angles C4'-P-C4' energy: -56.057 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -58.342 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: 8 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -897.465608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.465608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.865608 (E_RNA) where: Base-Base interactions energy: -495.113 where: short stacking energy: -192.439 Base-Backbone interact. energy: -1.682 local terms energy: -244.070440 where: bonds (distance) C4'-P energy: -47.382 bonds (distance) P-C4' energy: -58.319 flat angles C4'-P-C4' energy: -55.659 flat angles P-C4'-P energy: -40.135 tors. eta vs tors. theta energy: -42.576 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: 5 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1432.387732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.387732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.987732 (E_RNA) where: Base-Base interactions energy: -905.002 where: short stacking energy: -380.269 Base-Backbone interact. energy: -1.690 local terms energy: -367.296088 where: bonds (distance) C4'-P energy: -63.972 bonds (distance) P-C4' energy: -67.193 flat angles C4'-P-C4' energy: -72.861 flat angles P-C4'-P energy: -53.550 tors. eta vs tors. theta energy: -109.721 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: 2, replica: 3 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -1367.456762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.456762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.656762 (E_RNA) where: Base-Base interactions energy: -856.713 where: short stacking energy: -346.274 Base-Backbone interact. energy: -0.814 local terms energy: -355.129765 where: bonds (distance) C4'-P energy: -61.039 bonds (distance) P-C4' energy: -63.383 flat angles C4'-P-C4' energy: -68.799 flat angles P-C4'-P energy: -54.440 tors. eta vs tors. theta energy: -107.470 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: 1 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -1276.554222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.554222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.954222 (E_RNA) where: Base-Base interactions energy: -787.046 where: short stacking energy: -329.794 Base-Backbone interact. energy: 0.353 local terms energy: -333.261860 where: bonds (distance) C4'-P energy: -58.450 bonds (distance) P-C4' energy: -55.930 flat angles C4'-P-C4' energy: -78.279 flat angles P-C4'-P energy: -47.327 tors. eta vs tors. theta energy: -93.276 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: 4 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -1338.522957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.522957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.722957 (E_RNA) where: Base-Base interactions energy: -837.915 where: short stacking energy: -335.124 Base-Backbone interact. energy: -1.290 local terms energy: -344.518516 where: bonds (distance) C4'-P energy: -58.560 bonds (distance) P-C4' energy: -62.384 flat angles C4'-P-C4' energy: -76.355 flat angles P-C4'-P energy: -48.521 tors. eta vs tors. theta energy: -98.700 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: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -1253.187189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.187189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.787189 (E_RNA) where: Base-Base interactions energy: -740.653 where: short stacking energy: -308.937 Base-Backbone interact. energy: -1.482 local terms energy: -352.651438 where: bonds (distance) C4'-P energy: -60.172 bonds (distance) P-C4' energy: -63.178 flat angles C4'-P-C4' energy: -81.974 flat angles P-C4'-P energy: -43.492 tors. eta vs tors. theta energy: -103.836 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: 7 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -1202.190427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.190427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.590427 (E_RNA) where: Base-Base interactions energy: -727.514 where: short stacking energy: -305.802 Base-Backbone interact. energy: 1.253 local terms energy: -319.328971 where: bonds (distance) C4'-P energy: -53.506 bonds (distance) P-C4' energy: -68.213 flat angles C4'-P-C4' energy: -64.966 flat angles P-C4'-P energy: -42.054 tors. eta vs tors. theta energy: -90.589 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: 9 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -973.424375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.424375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.224375 (E_RNA) where: Base-Base interactions energy: -575.768 where: short stacking energy: -261.123 Base-Backbone interact. energy: 0.511 local terms energy: -246.966916 where: bonds (distance) C4'-P energy: -53.316 bonds (distance) P-C4' energy: -56.759 flat angles C4'-P-C4' energy: -55.403 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -61.454 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: 10 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -956.270986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.270986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.670986 (E_RNA) where: Base-Base interactions energy: -525.326 where: short stacking energy: -239.379 Base-Backbone interact. energy: -0.468 local terms energy: -273.876870 where: bonds (distance) C4'-P energy: -58.973 bonds (distance) P-C4' energy: -55.950 flat angles C4'-P-C4' energy: -56.998 flat angles P-C4'-P energy: -37.626 tors. eta vs tors. theta energy: -64.329 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: 6 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -950.352455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.352455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.352455 (E_RNA) where: Base-Base interactions energy: -539.469 where: short stacking energy: -225.270 Base-Backbone interact. energy: -0.478 local terms energy: -257.405470 where: bonds (distance) C4'-P energy: -46.310 bonds (distance) P-C4' energy: -50.515 flat angles C4'-P-C4' energy: -58.820 flat angles P-C4'-P energy: -37.645 tors. eta vs tors. theta energy: -64.116 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: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -910.809500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.809500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.809500 (E_RNA) where: Base-Base interactions energy: -501.551 where: short stacking energy: -209.769 Base-Backbone interact. energy: -0.970 local terms energy: -255.288424 where: bonds (distance) C4'-P energy: -57.569 bonds (distance) P-C4' energy: -58.424 flat angles C4'-P-C4' energy: -61.610 flat angles P-C4'-P energy: -28.792 tors. eta vs tors. theta energy: -48.894 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: 1, replica: 5 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1432.786833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.786833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.186833 (E_RNA) where: Base-Base interactions energy: -881.758 where: short stacking energy: -384.526 Base-Backbone interact. energy: -1.007 local terms energy: -393.421735 where: bonds (distance) C4'-P energy: -72.204 bonds (distance) P-C4' energy: -69.811 flat angles C4'-P-C4' energy: -86.262 flat angles P-C4'-P energy: -55.458 tors. eta vs tors. theta energy: -109.687 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: 2, replica: 3 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -1359.576610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.576610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.776610 (E_RNA) where: Base-Base interactions energy: -840.959 where: short stacking energy: -354.443 Base-Backbone interact. energy: -2.596 local terms energy: -361.220975 where: bonds (distance) C4'-P energy: -61.036 bonds (distance) P-C4' energy: -68.172 flat angles C4'-P-C4' energy: -81.161 flat angles P-C4'-P energy: -57.720 tors. eta vs tors. theta energy: -93.132 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: 1 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -1283.239819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.239819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.639819 (E_RNA) where: Base-Base interactions energy: -788.027 where: short stacking energy: -317.812 Base-Backbone interact. energy: 1.064 local terms energy: -339.676091 where: bonds (distance) C4'-P energy: -60.925 bonds (distance) P-C4' energy: -59.654 flat angles C4'-P-C4' energy: -75.814 flat angles P-C4'-P energy: -47.996 tors. eta vs tors. theta energy: -95.287 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -1298.443793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.443793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.043793 (E_RNA) where: Base-Base interactions energy: -795.880 where: short stacking energy: -333.013 Base-Backbone interact. energy: -0.812 local terms energy: -352.351050 where: bonds (distance) C4'-P energy: -58.081 bonds (distance) P-C4' energy: -61.191 flat angles C4'-P-C4' energy: -77.158 flat angles P-C4'-P energy: -48.750 tors. eta vs tors. theta energy: -107.170 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -1309.518627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.518627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.918627 (E_RNA) where: Base-Base interactions energy: -801.584 where: short stacking energy: -312.311 Base-Backbone interact. energy: 0.124 local terms energy: -351.457963 where: bonds (distance) C4'-P energy: -71.512 bonds (distance) P-C4' energy: -64.600 flat angles C4'-P-C4' energy: -70.622 flat angles P-C4'-P energy: -44.439 tors. eta vs tors. theta energy: -100.285 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: 7 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -1135.234787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.234787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.434787 (E_RNA) where: Base-Base interactions energy: -672.083 where: short stacking energy: -297.934 Base-Backbone interact. energy: -0.688 local terms energy: -307.664312 where: bonds (distance) C4'-P energy: -56.252 bonds (distance) P-C4' energy: -61.090 flat angles C4'-P-C4' energy: -55.374 flat angles P-C4'-P energy: -49.253 tors. eta vs tors. theta energy: -85.696 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: 9 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -1023.763705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.763705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.363705 (E_RNA) where: Base-Base interactions energy: -591.876 where: short stacking energy: -242.429 Base-Backbone interact. energy: -1.639 local terms energy: -271.848707 where: bonds (distance) C4'-P energy: -61.077 bonds (distance) P-C4' energy: -48.142 flat angles C4'-P-C4' energy: -56.008 flat angles P-C4'-P energy: -43.905 tors. eta vs tors. theta energy: -62.717 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: 6 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -944.404955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.404955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.404955 (E_RNA) where: Base-Base interactions energy: -530.949 where: short stacking energy: -221.901 Base-Backbone interact. energy: -0.719 local terms energy: -259.737083 where: bonds (distance) C4'-P energy: -49.552 bonds (distance) P-C4' energy: -53.147 flat angles C4'-P-C4' energy: -60.021 flat angles P-C4'-P energy: -40.776 tors. eta vs tors. theta energy: -56.241 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: 10 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -928.704346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.704346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.304346 (E_RNA) where: Base-Base interactions energy: -508.754 where: short stacking energy: -203.331 Base-Backbone interact. energy: -0.766 local terms energy: -260.784648 where: bonds (distance) C4'-P energy: -51.132 bonds (distance) P-C4' energy: -56.074 flat angles C4'-P-C4' energy: -62.083 flat angles P-C4'-P energy: -34.012 tors. eta vs tors. theta energy: -57.484 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: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -914.949524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.949524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.349524 (E_RNA) where: Base-Base interactions energy: -507.577 where: short stacking energy: -207.420 Base-Backbone interact. energy: -1.238 local terms energy: -249.534820 where: bonds (distance) C4'-P energy: -47.244 bonds (distance) P-C4' energy: -66.457 flat angles C4'-P-C4' energy: -58.883 flat angles P-C4'-P energy: -29.957 tors. eta vs tors. theta energy: -46.995 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: 5 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1434.628167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.628167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.028167 (E_RNA) where: Base-Base interactions energy: -895.136 where: short stacking energy: -374.919 Base-Backbone interact. energy: -3.679 local terms energy: -379.212972 where: bonds (distance) C4'-P energy: -70.953 bonds (distance) P-C4' energy: -74.618 flat angles C4'-P-C4' energy: -73.840 flat angles P-C4'-P energy: -43.940 tors. eta vs tors. theta energy: -115.861 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: 2, replica: 3 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -1362.910753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.910753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.310753 (E_RNA) where: Base-Base interactions energy: -845.366 where: short stacking energy: -346.878 Base-Backbone interact. energy: -2.437 local terms energy: -358.507648 where: bonds (distance) C4'-P energy: -68.473 bonds (distance) P-C4' energy: -74.195 flat angles C4'-P-C4' energy: -66.455 flat angles P-C4'-P energy: -49.957 tors. eta vs tors. theta energy: -99.427 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: 220 Temperature: 1.000000 Total energy: -1322.785289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.785289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.185289 (E_RNA) where: Base-Base interactions energy: -819.781 where: short stacking energy: -347.598 Base-Backbone interact. energy: -0.407 local terms energy: -345.996980 where: bonds (distance) C4'-P energy: -67.288 bonds (distance) P-C4' energy: -60.835 flat angles C4'-P-C4' energy: -73.003 flat angles P-C4'-P energy: -44.988 tors. eta vs tors. theta energy: -99.883 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: 220 Temperature: 1.050000 Total energy: -1251.121334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.121334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.521334 (E_RNA) where: Base-Base interactions energy: -763.598 where: short stacking energy: -320.631 Base-Backbone interact. energy: -0.892 local terms energy: -330.031994 where: bonds (distance) C4'-P energy: -58.928 bonds (distance) P-C4' energy: -67.073 flat angles C4'-P-C4' energy: -74.431 flat angles P-C4'-P energy: -38.216 tors. eta vs tors. theta energy: -91.383 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: 220 Temperature: 1.100000 Total energy: -1300.600379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.600379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.200379 (E_RNA) where: Base-Base interactions energy: -804.572 where: short stacking energy: -336.159 Base-Backbone interact. energy: -0.739 local terms energy: -336.889390 where: bonds (distance) C4'-P energy: -58.970 bonds (distance) P-C4' energy: -52.475 flat angles C4'-P-C4' energy: -69.007 flat angles P-C4'-P energy: -53.323 tors. eta vs tors. theta energy: -103.115 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: 7 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -1142.626284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.626284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.226284 (E_RNA) where: Base-Base interactions energy: -675.281 where: short stacking energy: -284.451 Base-Backbone interact. energy: -1.188 local terms energy: -307.756802 where: bonds (distance) C4'-P energy: -57.317 bonds (distance) P-C4' energy: -54.421 flat angles C4'-P-C4' energy: -66.580 flat angles P-C4'-P energy: -45.633 tors. eta vs tors. theta energy: -83.805 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: 9 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -989.444921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.444921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.044921 (E_RNA) where: Base-Base interactions energy: -552.935 where: short stacking energy: -256.160 Base-Backbone interact. energy: 1.712 local terms energy: -288.821721 where: bonds (distance) C4'-P energy: -66.056 bonds (distance) P-C4' energy: -60.224 flat angles C4'-P-C4' energy: -65.252 flat angles P-C4'-P energy: -36.309 tors. eta vs tors. theta energy: -60.980 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: 6 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -956.778107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.778107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.378107 (E_RNA) where: Base-Base interactions energy: -542.753 where: short stacking energy: -224.973 Base-Backbone interact. energy: -0.870 local terms energy: -254.754845 where: bonds (distance) C4'-P energy: -51.312 bonds (distance) P-C4' energy: -50.914 flat angles C4'-P-C4' energy: -58.923 flat angles P-C4'-P energy: -39.043 tors. eta vs tors. theta energy: -54.562 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: 9, replica: 8 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -926.688234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.688234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.288234 (E_RNA) where: Base-Base interactions energy: -509.445 where: short stacking energy: -212.026 Base-Backbone interact. energy: -0.219 local terms energy: -258.623550 where: bonds (distance) C4'-P energy: -37.688 bonds (distance) P-C4' energy: -58.660 flat angles C4'-P-C4' energy: -66.723 flat angles P-C4'-P energy: -44.212 tors. eta vs tors. theta energy: -51.341 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: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -897.207283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.207283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.207283 (E_RNA) where: Base-Base interactions energy: -495.521 where: short stacking energy: -213.180 Base-Backbone interact. energy: 0.596 local terms energy: -249.282035 where: bonds (distance) C4'-P energy: -53.100 bonds (distance) P-C4' energy: -54.429 flat angles C4'-P-C4' energy: -56.995 flat angles P-C4'-P energy: -44.331 tors. eta vs tors. theta energy: -40.427 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: 1, replica: 5 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1439.126982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.126982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.326982 (E_RNA) where: Base-Base interactions energy: -890.933 where: short stacking energy: -375.325 Base-Backbone interact. energy: -1.587 local terms energy: -391.807256 where: bonds (distance) C4'-P energy: -65.794 bonds (distance) P-C4' energy: -70.272 flat angles C4'-P-C4' energy: -80.644 flat angles P-C4'-P energy: -55.752 tors. eta vs tors. theta energy: -119.346 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: 2, replica: 3 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -1383.108578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.108578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.508578 (E_RNA) where: Base-Base interactions energy: -856.007 where: short stacking energy: -351.822 Base-Backbone interact. energy: -2.500 local terms energy: -368.001911 where: bonds (distance) C4'-P energy: -66.091 bonds (distance) P-C4' energy: -73.948 flat angles C4'-P-C4' energy: -79.314 flat angles P-C4'-P energy: -45.514 tors. eta vs tors. theta energy: -103.135 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: 221 Temperature: 1.000000 Total energy: -1346.296153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.296153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.696153 (E_RNA) where: Base-Base interactions energy: -815.163 where: short stacking energy: -361.569 Base-Backbone interact. energy: -0.703 local terms energy: -373.829701 where: bonds (distance) C4'-P energy: -62.078 bonds (distance) P-C4' energy: -66.007 flat angles C4'-P-C4' energy: -78.281 flat angles P-C4'-P energy: -57.227 tors. eta vs tors. theta energy: -110.236 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: 4 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -1336.122177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.122177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.522177 (E_RNA) where: Base-Base interactions energy: -833.414 where: short stacking energy: -326.561 Base-Backbone interact. energy: -0.852 local terms energy: -345.256640 where: bonds (distance) C4'-P energy: -51.840 bonds (distance) P-C4' energy: -59.249 flat angles C4'-P-C4' energy: -71.394 flat angles P-C4'-P energy: -61.767 tors. eta vs tors. theta energy: -101.006 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: 221 Temperature: 1.100000 Total energy: -1209.089583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.089583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.089583 (E_RNA) where: Base-Base interactions energy: -720.299 where: short stacking energy: -304.145 Base-Backbone interact. energy: 0.074 local terms energy: -335.864767 where: bonds (distance) C4'-P energy: -65.838 bonds (distance) P-C4' energy: -68.538 flat angles C4'-P-C4' energy: -66.126 flat angles P-C4'-P energy: -49.644 tors. eta vs tors. theta energy: -85.719 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: 7 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -1166.362217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.362217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.962217 (E_RNA) where: Base-Base interactions energy: -697.904 where: short stacking energy: -307.370 Base-Backbone interact. energy: -1.956 local terms energy: -308.102652 where: bonds (distance) C4'-P energy: -51.855 bonds (distance) P-C4' energy: -67.682 flat angles C4'-P-C4' energy: -54.143 flat angles P-C4'-P energy: -44.928 tors. eta vs tors. theta energy: -89.495 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: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -945.533546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.533546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.133546 (E_RNA) where: Base-Base interactions energy: -531.804 where: short stacking energy: -217.346 Base-Backbone interact. energy: 1.771 local terms energy: -257.100884 where: bonds (distance) C4'-P energy: -46.381 bonds (distance) P-C4' energy: -68.803 flat angles C4'-P-C4' energy: -64.872 flat angles P-C4'-P energy: -31.379 tors. eta vs tors. theta energy: -45.665 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: 8 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -979.576407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.576407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.576407 (E_RNA) where: Base-Base interactions energy: -540.614 where: short stacking energy: -223.589 Base-Backbone interact. energy: -2.731 local terms energy: -283.231839 where: bonds (distance) C4'-P energy: -55.001 bonds (distance) P-C4' energy: -53.187 flat angles C4'-P-C4' energy: -59.889 flat angles P-C4'-P energy: -45.121 tors. eta vs tors. theta energy: -70.035 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: 6 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -930.182857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.182857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.782857 (E_RNA) where: Base-Base interactions energy: -499.595 where: short stacking energy: -222.342 Base-Backbone interact. energy: -2.417 local terms energy: -278.771247 where: bonds (distance) C4'-P energy: -55.191 bonds (distance) P-C4' energy: -56.826 flat angles C4'-P-C4' energy: -66.911 flat angles P-C4'-P energy: -39.677 tors. eta vs tors. theta energy: -60.167 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: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -886.405207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.405207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.805207 (E_RNA) where: Base-Base interactions energy: -493.000 where: short stacking energy: -211.976 Base-Backbone interact. energy: 0.630 local terms energy: -237.435095 where: bonds (distance) C4'-P energy: -51.893 bonds (distance) P-C4' energy: -54.905 flat angles C4'-P-C4' energy: -54.048 flat angles P-C4'-P energy: -32.100 tors. eta vs tors. theta energy: -44.489 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: 1, replica: 5 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1447.881676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.881676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.481676 (E_RNA) where: Base-Base interactions energy: -884.568 where: short stacking energy: -367.791 Base-Backbone interact. energy: -1.192 local terms energy: -403.721608 where: bonds (distance) C4'-P energy: -77.409 bonds (distance) P-C4' energy: -70.480 flat angles C4'-P-C4' energy: -85.088 flat angles P-C4'-P energy: -57.222 tors. eta vs tors. theta energy: -113.522 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: 2, replica: 3 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -1375.613552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.613552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.213552 (E_RNA) where: Base-Base interactions energy: -864.811 where: short stacking energy: -349.134 Base-Backbone interact. energy: -0.008 local terms energy: -352.394904 where: bonds (distance) C4'-P energy: -64.258 bonds (distance) P-C4' energy: -68.759 flat angles C4'-P-C4' energy: -67.709 flat angles P-C4'-P energy: -48.510 tors. eta vs tors. theta energy: -103.158 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: 3, replica: 2 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -1338.831212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.831212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.231212 (E_RNA) where: Base-Base interactions energy: -803.353 where: short stacking energy: -353.088 Base-Backbone interact. energy: -0.885 local terms energy: -377.992779 where: bonds (distance) C4'-P energy: -71.426 bonds (distance) P-C4' energy: -73.079 flat angles C4'-P-C4' energy: -70.832 flat angles P-C4'-P energy: -53.468 tors. eta vs tors. theta energy: -109.187 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: 4 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -1345.988784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.988784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.588784 (E_RNA) where: Base-Base interactions energy: -842.523 where: short stacking energy: -358.134 Base-Backbone interact. energy: 1.300 local terms energy: -346.365659 where: bonds (distance) C4'-P energy: -62.759 bonds (distance) P-C4' energy: -57.984 flat angles C4'-P-C4' energy: -68.834 flat angles P-C4'-P energy: -46.887 tors. eta vs tors. theta energy: -109.902 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: 222 Temperature: 1.100000 Total energy: -1206.817576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.817576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.217576 (E_RNA) where: Base-Base interactions energy: -696.891 where: short stacking energy: -294.721 Base-Backbone interact. energy: -1.291 local terms energy: -352.035955 where: bonds (distance) C4'-P energy: -68.774 bonds (distance) P-C4' energy: -70.133 flat angles C4'-P-C4' energy: -67.972 flat angles P-C4'-P energy: -50.599 tors. eta vs tors. theta energy: -94.557 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: 1 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -1179.827414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.827414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.027414 (E_RNA) where: Base-Base interactions energy: -710.867 where: short stacking energy: -300.614 Base-Backbone interact. energy: -1.776 local terms energy: -312.385064 where: bonds (distance) C4'-P energy: -59.408 bonds (distance) P-C4' energy: -44.207 flat angles C4'-P-C4' energy: -69.611 flat angles P-C4'-P energy: -51.323 tors. eta vs tors. theta energy: -87.836 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: 8 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -992.094977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.094977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.694977 (E_RNA) where: Base-Base interactions energy: -549.500 where: short stacking energy: -252.629 Base-Backbone interact. energy: 0.720 local terms energy: -284.914730 where: bonds (distance) C4'-P energy: -52.436 bonds (distance) P-C4' energy: -52.827 flat angles C4'-P-C4' energy: -65.307 flat angles P-C4'-P energy: -45.442 tors. eta vs tors. theta energy: -68.901 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: 222 Temperature: 1.250000 Total energy: -959.496056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.496056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.496056 (E_RNA) where: Base-Base interactions energy: -560.926 where: short stacking energy: -243.942 Base-Backbone interact. energy: -0.419 local terms energy: -245.151154 where: bonds (distance) C4'-P energy: -32.957 bonds (distance) P-C4' energy: -60.759 flat angles C4'-P-C4' energy: -64.636 flat angles P-C4'-P energy: -30.775 tors. eta vs tors. theta energy: -56.025 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: 10 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -940.764767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.764767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.164767 (E_RNA) where: Base-Base interactions energy: -520.660 where: short stacking energy: -212.701 Base-Backbone interact. energy: -1.569 local terms energy: -261.936220 where: bonds (distance) C4'-P energy: -53.018 bonds (distance) P-C4' energy: -65.839 flat angles C4'-P-C4' energy: -53.874 flat angles P-C4'-P energy: -39.965 tors. eta vs tors. theta energy: -49.240 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: 6 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -919.303702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.303702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.303702 (E_RNA) where: Base-Base interactions energy: -524.303 where: short stacking energy: -222.469 Base-Backbone interact. energy: -0.270 local terms energy: -241.730855 where: bonds (distance) C4'-P energy: -53.013 bonds (distance) P-C4' energy: -45.507 flat angles C4'-P-C4' energy: -55.586 flat angles P-C4'-P energy: -34.359 tors. eta vs tors. theta energy: -53.265 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: 1, replica: 5 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1445.708174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.708174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.108174 (E_RNA) where: Base-Base interactions energy: -900.709 where: short stacking energy: -392.656 Base-Backbone interact. energy: 2.692 local terms energy: -391.091304 where: bonds (distance) C4'-P energy: -62.246 bonds (distance) P-C4' energy: -65.282 flat angles C4'-P-C4' energy: -84.405 flat angles P-C4'-P energy: -58.020 tors. eta vs tors. theta energy: -121.139 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: 2, replica: 3 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -1381.500948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.500948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.700948 (E_RNA) where: Base-Base interactions energy: -846.463 where: short stacking energy: -357.342 Base-Backbone interact. energy: 2.740 local terms energy: -382.977860 where: bonds (distance) C4'-P energy: -67.684 bonds (distance) P-C4' energy: -75.834 flat angles C4'-P-C4' energy: -81.053 flat angles P-C4'-P energy: -52.683 tors. eta vs tors. theta energy: -105.723 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: 223 Temperature: 1.000000 Total energy: -1359.220280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.220280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.420280 (E_RNA) where: Base-Base interactions energy: -830.695 where: short stacking energy: -368.095 Base-Backbone interact. energy: -0.399 local terms energy: -373.325679 where: bonds (distance) C4'-P energy: -57.593 bonds (distance) P-C4' energy: -75.061 flat angles C4'-P-C4' energy: -73.138 flat angles P-C4'-P energy: -51.338 tors. eta vs tors. theta energy: -116.196 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: 4 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -1318.743073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.743073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.943073 (E_RNA) where: Base-Base interactions energy: -821.920 where: short stacking energy: -338.767 Base-Backbone interact. energy: -1.205 local terms energy: -340.817901 where: bonds (distance) C4'-P energy: -61.584 bonds (distance) P-C4' energy: -59.935 flat angles C4'-P-C4' energy: -77.889 flat angles P-C4'-P energy: -42.903 tors. eta vs tors. theta energy: -98.508 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: 223 Temperature: 1.100000 Total energy: -1186.169711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.169711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.569711 (E_RNA) where: Base-Base interactions energy: -688.406 where: short stacking energy: -303.828 Base-Backbone interact. energy: -0.555 local terms energy: -340.608800 where: bonds (distance) C4'-P energy: -70.805 bonds (distance) P-C4' energy: -62.362 flat angles C4'-P-C4' energy: -70.430 flat angles P-C4'-P energy: -46.777 tors. eta vs tors. theta energy: -90.235 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: 1 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -1165.644193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.644193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.244193 (E_RNA) where: Base-Base interactions energy: -701.658 where: short stacking energy: -293.834 Base-Backbone interact. energy: -1.975 local terms energy: -303.610929 where: bonds (distance) C4'-P energy: -55.215 bonds (distance) P-C4' energy: -66.383 flat angles C4'-P-C4' energy: -70.845 flat angles P-C4'-P energy: -33.384 tors. eta vs tors. theta energy: -77.784 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: 8 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -990.302928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.302928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.502928 (E_RNA) where: Base-Base interactions energy: -559.526 where: short stacking energy: -241.235 Base-Backbone interact. energy: -1.004 local terms energy: -274.972862 where: bonds (distance) C4'-P energy: -55.802 bonds (distance) P-C4' energy: -52.224 flat angles C4'-P-C4' energy: -68.733 flat angles P-C4'-P energy: -46.713 tors. eta vs tors. theta energy: -51.500 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: 9 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -959.856761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.856761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.256761 (E_RNA) where: Base-Base interactions energy: -522.713 where: short stacking energy: -228.181 Base-Backbone interact. energy: -0.329 local terms energy: -280.214736 where: bonds (distance) C4'-P energy: -58.922 bonds (distance) P-C4' energy: -55.199 flat angles C4'-P-C4' energy: -63.505 flat angles P-C4'-P energy: -39.418 tors. eta vs tors. theta energy: -63.171 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: 223 Temperature: 1.300000 Total energy: -937.618258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.618258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.418258 (E_RNA) where: Base-Base interactions energy: -501.250 where: short stacking energy: -207.975 Base-Backbone interact. energy: 1.990 local terms energy: -287.158003 where: bonds (distance) C4'-P energy: -59.377 bonds (distance) P-C4' energy: -65.324 flat angles C4'-P-C4' energy: -64.393 flat angles P-C4'-P energy: -39.014 tors. eta vs tors. theta energy: -59.049 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: 10, replica: 6 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -915.764506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.764506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.764506 (E_RNA) where: Base-Base interactions energy: -496.028 where: short stacking energy: -218.946 Base-Backbone interact. energy: 0.772 local terms energy: -267.508953 where: bonds (distance) C4'-P energy: -55.875 bonds (distance) P-C4' energy: -55.862 flat angles C4'-P-C4' energy: -53.280 flat angles P-C4'-P energy: -44.950 tors. eta vs tors. theta energy: -57.542 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: 1, replica: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1439.655280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.655280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.855280 (E_RNA) where: Base-Base interactions energy: -893.507 where: short stacking energy: -377.101 Base-Backbone interact. energy: -1.324 local terms energy: -390.024146 where: bonds (distance) C4'-P energy: -73.550 bonds (distance) P-C4' energy: -63.740 flat angles C4'-P-C4' energy: -78.911 flat angles P-C4'-P energy: -59.268 tors. eta vs tors. theta energy: -114.555 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: 2, replica: 3 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -1350.565818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.565818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.965818 (E_RNA) where: Base-Base interactions energy: -842.112 where: short stacking energy: -342.617 Base-Backbone interact. energy: -2.294 local terms energy: -349.559923 where: bonds (distance) C4'-P energy: -64.024 bonds (distance) P-C4' energy: -66.541 flat angles C4'-P-C4' energy: -70.767 flat angles P-C4'-P energy: -52.252 tors. eta vs tors. theta energy: -95.976 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: 4 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -1352.765556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.765556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.365556 (E_RNA) where: Base-Base interactions energy: -857.566 where: short stacking energy: -364.575 Base-Backbone interact. energy: -0.284 local terms energy: -336.515330 where: bonds (distance) C4'-P energy: -58.261 bonds (distance) P-C4' energy: -52.586 flat angles C4'-P-C4' energy: -67.419 flat angles P-C4'-P energy: -47.420 tors. eta vs tors. theta energy: -110.830 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: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -1306.390735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.390735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.590735 (E_RNA) where: Base-Base interactions energy: -802.943 where: short stacking energy: -337.889 Base-Backbone interact. energy: -0.583 local terms energy: -348.064312 where: bonds (distance) C4'-P energy: -64.006 bonds (distance) P-C4' energy: -57.835 flat angles C4'-P-C4' energy: -65.890 flat angles P-C4'-P energy: -56.988 tors. eta vs tors. theta energy: -103.346 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: 224 Temperature: 1.100000 Total energy: -1222.297930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.297930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.697930 (E_RNA) where: Base-Base interactions energy: -755.189 where: short stacking energy: -305.097 Base-Backbone interact. energy: -0.257 local terms energy: -310.252233 where: bonds (distance) C4'-P energy: -48.061 bonds (distance) P-C4' energy: -56.523 flat angles C4'-P-C4' energy: -67.649 flat angles P-C4'-P energy: -45.916 tors. eta vs tors. theta energy: -92.103 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: 7 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -1151.311636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.311636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.711636 (E_RNA) where: Base-Base interactions energy: -654.749 where: short stacking energy: -292.132 Base-Backbone interact. energy: 0.354 local terms energy: -340.316968 where: bonds (distance) C4'-P energy: -69.655 bonds (distance) P-C4' energy: -64.803 flat angles C4'-P-C4' energy: -68.644 flat angles P-C4'-P energy: -49.352 tors. eta vs tors. theta energy: -87.863 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: 8 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -1027.729433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.729433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.729433 (E_RNA) where: Base-Base interactions energy: -590.983 where: short stacking energy: -249.800 Base-Backbone interact. energy: 6.103 local terms energy: -289.849813 where: bonds (distance) C4'-P energy: -64.528 bonds (distance) P-C4' energy: -58.659 flat angles C4'-P-C4' energy: -64.693 flat angles P-C4'-P energy: -43.522 tors. eta vs tors. theta energy: -58.447 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: 9 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -949.741847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.741847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.741847 (E_RNA) where: Base-Base interactions energy: -500.956 where: short stacking energy: -212.695 Base-Backbone interact. energy: -1.792 local terms energy: -293.993673 where: bonds (distance) C4'-P energy: -62.308 bonds (distance) P-C4' energy: -63.493 flat angles C4'-P-C4' energy: -67.399 flat angles P-C4'-P energy: -44.334 tors. eta vs tors. theta energy: -56.459 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: 6 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -965.720267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.720267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.120267 (E_RNA) where: Base-Base interactions energy: -532.307 where: short stacking energy: -249.165 Base-Backbone interact. energy: -0.948 local terms energy: -275.864493 where: bonds (distance) C4'-P energy: -46.556 bonds (distance) P-C4' energy: -54.603 flat angles C4'-P-C4' energy: -64.272 flat angles P-C4'-P energy: -46.265 tors. eta vs tors. theta energy: -64.168 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: 10, replica: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -908.451165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.451165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.851165 (E_RNA) where: Base-Base interactions energy: -506.539 where: short stacking energy: -213.824 Base-Backbone interact. energy: -2.651 local terms energy: -242.661175 where: bonds (distance) C4'-P energy: -56.019 bonds (distance) P-C4' energy: -57.718 flat angles C4'-P-C4' energy: -58.359 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -43.847 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: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1427.511994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.511994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.911994 (E_RNA) where: Base-Base interactions energy: -895.510 where: short stacking energy: -385.920 Base-Backbone interact. energy: -0.317 local terms energy: -375.085305 where: bonds (distance) C4'-P energy: -61.985 bonds (distance) P-C4' energy: -68.970 flat angles C4'-P-C4' energy: -76.576 flat angles P-C4'-P energy: -48.470 tors. eta vs tors. theta energy: -119.085 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: 2, replica: 4 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1388.225231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.225231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.825231 (E_RNA) where: Base-Base interactions energy: -855.430 where: short stacking energy: -344.194 Base-Backbone interact. energy: -0.600 local terms energy: -373.795592 where: bonds (distance) C4'-P energy: -70.083 bonds (distance) P-C4' energy: -62.155 flat angles C4'-P-C4' energy: -79.907 flat angles P-C4'-P energy: -52.906 tors. eta vs tors. theta energy: -108.745 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: 3, replica: 3 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -1335.692869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.692869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.292869 (E_RNA) where: Base-Base interactions energy: -826.962 where: short stacking energy: -335.254 Base-Backbone interact. energy: -3.116 local terms energy: -347.214815 where: bonds (distance) C4'-P energy: -60.409 bonds (distance) P-C4' energy: -59.784 flat angles C4'-P-C4' energy: -77.564 flat angles P-C4'-P energy: -50.245 tors. eta vs tors. theta energy: -99.214 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: 2 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -1289.443839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.443839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.643839 (E_RNA) where: Base-Base interactions energy: -786.644 where: short stacking energy: -334.201 Base-Backbone interact. energy: -0.508 local terms energy: -347.491026 where: bonds (distance) C4'-P energy: -54.682 bonds (distance) P-C4' energy: -65.245 flat angles C4'-P-C4' energy: -70.365 flat angles P-C4'-P energy: -53.439 tors. eta vs tors. theta energy: -103.759 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: 225 Temperature: 1.100000 Total energy: -1207.529818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.529818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.129818 (E_RNA) where: Base-Base interactions energy: -722.549 where: short stacking energy: -297.966 Base-Backbone interact. energy: -0.109 local terms energy: -326.472148 where: bonds (distance) C4'-P energy: -53.160 bonds (distance) P-C4' energy: -63.000 flat angles C4'-P-C4' energy: -70.094 flat angles P-C4'-P energy: -58.435 tors. eta vs tors. theta energy: -81.782 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: 7 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -1188.231035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.231035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.031035 (E_RNA) where: Base-Base interactions energy: -699.645 where: short stacking energy: -300.483 Base-Backbone interact. energy: -0.105 local terms energy: -337.280740 where: bonds (distance) C4'-P energy: -55.321 bonds (distance) P-C4' energy: -69.171 flat angles C4'-P-C4' energy: -74.652 flat angles P-C4'-P energy: -50.356 tors. eta vs tors. theta energy: -87.780 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: 8 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -976.602063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.602063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.602063 (E_RNA) where: Base-Base interactions energy: -539.903 where: short stacking energy: -232.488 Base-Backbone interact. energy: 0.057 local terms energy: -283.755905 where: bonds (distance) C4'-P energy: -63.702 bonds (distance) P-C4' energy: -64.611 flat angles C4'-P-C4' energy: -60.405 flat angles P-C4'-P energy: -43.886 tors. eta vs tors. theta energy: -51.151 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: 6 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -959.805667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.805667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.405667 (E_RNA) where: Base-Base interactions energy: -531.598 where: short stacking energy: -243.321 Base-Backbone interact. energy: -1.957 local terms energy: -267.851209 where: bonds (distance) C4'-P energy: -63.446 bonds (distance) P-C4' energy: -48.174 flat angles C4'-P-C4' energy: -58.339 flat angles P-C4'-P energy: -42.066 tors. eta vs tors. theta energy: -55.827 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: 9, replica: 9 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -922.341575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.341575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.341575 (E_RNA) where: Base-Base interactions energy: -478.181 where: short stacking energy: -203.969 Base-Backbone interact. energy: -3.022 local terms energy: -288.139027 where: bonds (distance) C4'-P energy: -64.415 bonds (distance) P-C4' energy: -66.992 flat angles C4'-P-C4' energy: -63.423 flat angles P-C4'-P energy: -44.419 tors. eta vs tors. theta energy: -48.890 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: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -903.912215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.912215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.112215 (E_RNA) where: Base-Base interactions energy: -501.067 where: short stacking energy: -207.940 Base-Backbone interact. energy: 3.067 local terms energy: -251.111935 where: bonds (distance) C4'-P energy: -53.916 bonds (distance) P-C4' energy: -63.565 flat angles C4'-P-C4' energy: -62.931 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -44.298 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: 226 Temperature: 0.900000 Total energy: -1420.709154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.709154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.909154 (E_RNA) where: Base-Base interactions energy: -884.602 where: short stacking energy: -376.466 Base-Backbone interact. energy: -0.672 local terms energy: -380.635643 where: bonds (distance) C4'-P energy: -67.639 bonds (distance) P-C4' energy: -64.785 flat angles C4'-P-C4' energy: -81.573 flat angles P-C4'-P energy: -45.520 tors. eta vs tors. theta energy: -121.119 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: 2, replica: 4 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -1381.030005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.030005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.230005 (E_RNA) where: Base-Base interactions energy: -854.977 where: short stacking energy: -341.524 Base-Backbone interact. energy: 1.905 local terms energy: -373.157667 where: bonds (distance) C4'-P energy: -67.058 bonds (distance) P-C4' energy: -76.391 flat angles C4'-P-C4' energy: -74.801 flat angles P-C4'-P energy: -53.617 tors. eta vs tors. theta energy: -101.290 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: 226 Temperature: 1.000000 Total energy: -1313.090311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.090311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.490311 (E_RNA) where: Base-Base interactions energy: -793.558 where: short stacking energy: -345.534 Base-Backbone interact. energy: -0.490 local terms energy: -362.441479 where: bonds (distance) C4'-P energy: -57.972 bonds (distance) P-C4' energy: -70.431 flat angles C4'-P-C4' energy: -77.421 flat angles P-C4'-P energy: -52.642 tors. eta vs tors. theta energy: -103.974 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: 3 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -1303.336569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.336569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.536569 (E_RNA) where: Base-Base interactions energy: -807.012 where: short stacking energy: -320.693 Base-Backbone interact. energy: -2.493 local terms energy: -339.031409 where: bonds (distance) C4'-P energy: -68.743 bonds (distance) P-C4' energy: -65.484 flat angles C4'-P-C4' energy: -65.315 flat angles P-C4'-P energy: -42.742 tors. eta vs tors. theta energy: -96.747 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: 226 Temperature: 1.100000 Total energy: -1187.341349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.341349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.941349 (E_RNA) where: Base-Base interactions energy: -706.354 where: short stacking energy: -316.012 Base-Backbone interact. energy: -0.398 local terms energy: -322.189203 where: bonds (distance) C4'-P energy: -58.398 bonds (distance) P-C4' energy: -63.070 flat angles C4'-P-C4' energy: -66.859 flat angles P-C4'-P energy: -41.193 tors. eta vs tors. theta energy: -92.669 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: 1 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -1187.678482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.678482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.878482 (E_RNA) where: Base-Base interactions energy: -718.841 where: short stacking energy: -279.856 Base-Backbone interact. energy: -0.731 local terms energy: -313.306253 where: bonds (distance) C4'-P energy: -59.385 bonds (distance) P-C4' energy: -60.227 flat angles C4'-P-C4' energy: -73.914 flat angles P-C4'-P energy: -43.524 tors. eta vs tors. theta energy: -76.256 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: 8 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -973.396438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.396438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.996438 (E_RNA) where: Base-Base interactions energy: -531.725 where: short stacking energy: -242.802 Base-Backbone interact. energy: 3.458 local terms energy: -286.729008 where: bonds (distance) C4'-P energy: -59.924 bonds (distance) P-C4' energy: -63.624 flat angles C4'-P-C4' energy: -57.351 flat angles P-C4'-P energy: -47.322 tors. eta vs tors. theta energy: -58.507 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: 6 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -978.626744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.626744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.826744 (E_RNA) where: Base-Base interactions energy: -547.629 where: short stacking energy: -226.260 Base-Backbone interact. energy: 0.942 local terms energy: -277.139339 where: bonds (distance) C4'-P energy: -60.050 bonds (distance) P-C4' energy: -58.429 flat angles C4'-P-C4' energy: -67.968 flat angles P-C4'-P energy: -40.929 tors. eta vs tors. theta energy: -49.763 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: 10 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -932.370751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.370751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.170751 (E_RNA) where: Base-Base interactions energy: -511.860 where: short stacking energy: -226.781 Base-Backbone interact. energy: 4.175 local terms energy: -273.485961 where: bonds (distance) C4'-P energy: -55.774 bonds (distance) P-C4' energy: -49.770 flat angles C4'-P-C4' energy: -59.820 flat angles P-C4'-P energy: -41.553 tors. eta vs tors. theta energy: -66.569 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: 10, replica: 9 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -911.990770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.990770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.390770 (E_RNA) where: Base-Base interactions energy: -507.398 where: short stacking energy: -209.807 Base-Backbone interact. energy: -0.429 local terms energy: -247.563206 where: bonds (distance) C4'-P energy: -46.427 bonds (distance) P-C4' energy: -56.598 flat angles C4'-P-C4' energy: -63.456 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -62.600 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: 5 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1420.457222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.457222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.657222 (E_RNA) where: Base-Base interactions energy: -880.728 where: short stacking energy: -366.240 Base-Backbone interact. energy: -1.117 local terms energy: -383.811995 where: bonds (distance) C4'-P energy: -60.267 bonds (distance) P-C4' energy: -63.842 flat angles C4'-P-C4' energy: -84.751 flat angles P-C4'-P energy: -57.141 tors. eta vs tors. theta energy: -117.811 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: 2, replica: 4 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -1386.111669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.111669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.711669 (E_RNA) where: Base-Base interactions energy: -867.861 where: short stacking energy: -371.983 Base-Backbone interact. energy: -0.682 local terms energy: -359.169455 where: bonds (distance) C4'-P energy: -63.961 bonds (distance) P-C4' energy: -68.332 flat angles C4'-P-C4' energy: -69.620 flat angles P-C4'-P energy: -48.621 tors. eta vs tors. theta energy: -108.635 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: 3, replica: 2 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -1334.542175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.542175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.542175 (E_RNA) where: Base-Base interactions energy: -816.883 where: short stacking energy: -361.619 Base-Backbone interact. energy: -1.634 local terms energy: -363.025467 where: bonds (distance) C4'-P energy: -60.072 bonds (distance) P-C4' energy: -68.096 flat angles C4'-P-C4' energy: -70.811 flat angles P-C4'-P energy: -57.904 tors. eta vs tors. theta energy: -106.143 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: 3 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -1293.367899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.367899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.767899 (E_RNA) where: Base-Base interactions energy: -785.812 where: short stacking energy: -337.564 Base-Backbone interact. energy: -2.319 local terms energy: -348.636422 where: bonds (distance) C4'-P energy: -58.461 bonds (distance) P-C4' energy: -61.763 flat angles C4'-P-C4' energy: -75.992 flat angles P-C4'-P energy: -46.746 tors. eta vs tors. theta energy: -105.675 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: 7 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -1224.480549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.480549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.880549 (E_RNA) where: Base-Base interactions energy: -745.128 where: short stacking energy: -318.888 Base-Backbone interact. energy: -1.450 local terms energy: -321.302557 where: bonds (distance) C4'-P energy: -60.766 bonds (distance) P-C4' energy: -58.263 flat angles C4'-P-C4' energy: -66.907 flat angles P-C4'-P energy: -36.378 tors. eta vs tors. theta energy: -98.989 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: 1 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -1156.489953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.489953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.689953 (E_RNA) where: Base-Base interactions energy: -719.904 where: short stacking energy: -293.108 Base-Backbone interact. energy: -0.346 local terms energy: -281.439416 where: bonds (distance) C4'-P energy: -56.053 bonds (distance) P-C4' energy: -53.021 flat angles C4'-P-C4' energy: -59.986 flat angles P-C4'-P energy: -45.365 tors. eta vs tors. theta energy: -67.014 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: 8 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -979.769503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.769503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.769503 (E_RNA) where: Base-Base interactions energy: -544.152 where: short stacking energy: -242.453 Base-Backbone interact. energy: 1.225 local terms energy: -283.842792 where: bonds (distance) C4'-P energy: -60.119 bonds (distance) P-C4' energy: -64.420 flat angles C4'-P-C4' energy: -57.164 flat angles P-C4'-P energy: -48.371 tors. eta vs tors. theta energy: -53.768 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: 6 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -999.850418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.850418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.050418 (E_RNA) where: Base-Base interactions energy: -578.976 where: short stacking energy: -255.295 Base-Backbone interact. energy: -0.509 local terms energy: -265.564982 where: bonds (distance) C4'-P energy: -46.252 bonds (distance) P-C4' energy: -54.954 flat angles C4'-P-C4' energy: -58.639 flat angles P-C4'-P energy: -43.311 tors. eta vs tors. theta energy: -62.410 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: 10 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -927.453832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.453832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.053832 (E_RNA) where: Base-Base interactions energy: -498.107 where: short stacking energy: -211.475 Base-Backbone interact. energy: -0.559 local terms energy: -270.387869 where: bonds (distance) C4'-P energy: -51.859 bonds (distance) P-C4' energy: -53.473 flat angles C4'-P-C4' energy: -69.361 flat angles P-C4'-P energy: -37.215 tors. eta vs tors. theta energy: -58.479 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: 227 Temperature: 1.350000 Total energy: -892.321049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.321049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.721049 (E_RNA) where: Base-Base interactions energy: -495.206 where: short stacking energy: -205.631 Base-Backbone interact. energy: -1.538 local terms energy: -238.976503 where: bonds (distance) C4'-P energy: -61.268 bonds (distance) P-C4' energy: -62.567 flat angles C4'-P-C4' energy: -51.698 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -41.487 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: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1438.775819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.775819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.775819 (E_RNA) where: Base-Base interactions energy: -889.494 where: short stacking energy: -383.084 Base-Backbone interact. energy: -0.547 local terms energy: -395.734754 where: bonds (distance) C4'-P energy: -65.695 bonds (distance) P-C4' energy: -66.580 flat angles C4'-P-C4' energy: -83.496 flat angles P-C4'-P energy: -59.486 tors. eta vs tors. theta energy: -120.477 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: 2, replica: 4 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -1378.172492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.172492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.572492 (E_RNA) where: Base-Base interactions energy: -838.679 where: short stacking energy: -354.694 Base-Backbone interact. energy: 1.460 local terms energy: -384.352775 where: bonds (distance) C4'-P energy: -67.897 bonds (distance) P-C4' energy: -59.529 flat angles C4'-P-C4' energy: -82.836 flat angles P-C4'-P energy: -59.307 tors. eta vs tors. theta energy: -114.784 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: 3 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -1348.284577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.284577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.884577 (E_RNA) where: Base-Base interactions energy: -845.763 where: short stacking energy: -340.061 Base-Backbone interact. energy: -0.783 local terms energy: -343.338654 where: bonds (distance) C4'-P energy: -58.139 bonds (distance) P-C4' energy: -65.383 flat angles C4'-P-C4' energy: -73.807 flat angles P-C4'-P energy: -47.663 tors. eta vs tors. theta energy: -98.346 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: 2 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -1261.497923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.497923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.097923 (E_RNA) where: Base-Base interactions energy: -752.549 where: short stacking energy: -333.155 Base-Backbone interact. energy: -2.020 local terms energy: -348.529179 where: bonds (distance) C4'-P energy: -55.691 bonds (distance) P-C4' energy: -68.179 flat angles C4'-P-C4' energy: -68.974 flat angles P-C4'-P energy: -52.325 tors. eta vs tors. theta energy: -103.361 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: 228 Temperature: 1.100000 Total energy: -1202.822068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.822068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.422068 (E_RNA) where: Base-Base interactions energy: -726.187 where: short stacking energy: -301.154 Base-Backbone interact. energy: -0.256 local terms energy: -317.979634 where: bonds (distance) C4'-P energy: -67.113 bonds (distance) P-C4' energy: -59.012 flat angles C4'-P-C4' energy: -58.977 flat angles P-C4'-P energy: -48.539 tors. eta vs tors. theta energy: -84.339 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: 1 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -1165.620102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.620102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.020102 (E_RNA) where: Base-Base interactions energy: -684.058 where: short stacking energy: -284.925 Base-Backbone interact. energy: -0.776 local terms energy: -324.185669 where: bonds (distance) C4'-P energy: -68.862 bonds (distance) P-C4' energy: -56.982 flat angles C4'-P-C4' energy: -71.931 flat angles P-C4'-P energy: -50.271 tors. eta vs tors. theta energy: -76.140 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: 8 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -1023.462731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.462731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.062731 (E_RNA) where: Base-Base interactions energy: -577.277 where: short stacking energy: -245.186 Base-Backbone interact. energy: 0.207 local terms energy: -287.993030 where: bonds (distance) C4'-P energy: -51.314 bonds (distance) P-C4' energy: -68.845 flat angles C4'-P-C4' energy: -66.660 flat angles P-C4'-P energy: -38.785 tors. eta vs tors. theta energy: -62.389 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: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -939.956054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.956054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.556054 (E_RNA) where: Base-Base interactions energy: -505.651 where: short stacking energy: -214.822 Base-Backbone interact. energy: 0.392 local terms energy: -276.297496 where: bonds (distance) C4'-P energy: -52.043 bonds (distance) P-C4' energy: -61.525 flat angles C4'-P-C4' energy: -67.432 flat angles P-C4'-P energy: -42.287 tors. eta vs tors. theta energy: -53.011 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: 9, replica: 10 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -918.067033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.067033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.267033 (E_RNA) where: Base-Base interactions energy: -511.422 where: short stacking energy: -233.522 Base-Backbone interact. energy: 0.615 local terms energy: -252.459755 where: bonds (distance) C4'-P energy: -46.490 bonds (distance) P-C4' energy: -60.034 flat angles C4'-P-C4' energy: -59.704 flat angles P-C4'-P energy: -30.260 tors. eta vs tors. theta energy: -55.971 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: 228 Temperature: 1.350000 Total energy: -883.789366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.789366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.389366 (E_RNA) where: Base-Base interactions energy: -501.337 where: short stacking energy: -212.675 Base-Backbone interact. energy: -1.120 local terms energy: -222.932154 where: bonds (distance) C4'-P energy: -59.272 bonds (distance) P-C4' energy: -44.385 flat angles C4'-P-C4' energy: -59.181 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -41.049 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: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1447.825818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.825818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.425818 (E_RNA) where: Base-Base interactions energy: -913.756 where: short stacking energy: -388.620 Base-Backbone interact. energy: 0.317 local terms energy: -375.986983 where: bonds (distance) C4'-P energy: -61.154 bonds (distance) P-C4' energy: -67.493 flat angles C4'-P-C4' energy: -82.146 flat angles P-C4'-P energy: -48.439 tors. eta vs tors. theta energy: -116.754 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: 2, replica: 4 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -1404.834377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.834377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.434377 (E_RNA) where: Base-Base interactions energy: -874.257 where: short stacking energy: -370.834 Base-Backbone interact. energy: -1.525 local terms energy: -370.652429 where: bonds (distance) C4'-P energy: -66.460 bonds (distance) P-C4' energy: -61.196 flat angles C4'-P-C4' energy: -78.771 flat angles P-C4'-P energy: -50.937 tors. eta vs tors. theta energy: -113.288 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: 3, replica: 3 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -1321.988356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.988356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.588356 (E_RNA) where: Base-Base interactions energy: -812.486 where: short stacking energy: -336.121 Base-Backbone interact. energy: -1.785 local terms energy: -349.316469 where: bonds (distance) C4'-P energy: -60.102 bonds (distance) P-C4' energy: -71.021 flat angles C4'-P-C4' energy: -72.955 flat angles P-C4'-P energy: -40.756 tors. eta vs tors. theta energy: -104.482 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: 2 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -1295.973287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.973287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.373287 (E_RNA) where: Base-Base interactions energy: -801.512 where: short stacking energy: -350.276 Base-Backbone interact. energy: 0.948 local terms energy: -338.809676 where: bonds (distance) C4'-P energy: -47.347 bonds (distance) P-C4' energy: -61.432 flat angles C4'-P-C4' energy: -81.465 flat angles P-C4'-P energy: -41.842 tors. eta vs tors. theta energy: -106.723 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: 7 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -1211.953075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.953075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.153075 (E_RNA) where: Base-Base interactions energy: -721.156 where: short stacking energy: -320.666 Base-Backbone interact. energy: -0.255 local terms energy: -335.741901 where: bonds (distance) C4'-P energy: -64.466 bonds (distance) P-C4' energy: -61.188 flat angles C4'-P-C4' energy: -75.975 flat angles P-C4'-P energy: -42.017 tors. eta vs tors. theta energy: -92.096 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: 1 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -1217.593029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.593029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.793029 (E_RNA) where: Base-Base interactions energy: -732.955 where: short stacking energy: -293.009 Base-Backbone interact. energy: 0.202 local terms energy: -330.040520 where: bonds (distance) C4'-P energy: -65.924 bonds (distance) P-C4' energy: -62.191 flat angles C4'-P-C4' energy: -64.815 flat angles P-C4'-P energy: -41.066 tors. eta vs tors. theta energy: -96.045 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: 8 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -1044.773198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.773198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.773198 (E_RNA) where: Base-Base interactions energy: -603.848 where: short stacking energy: -259.187 Base-Backbone interact. energy: -0.396 local terms energy: -287.528996 where: bonds (distance) C4'-P energy: -56.793 bonds (distance) P-C4' energy: -63.560 flat angles C4'-P-C4' energy: -58.296 flat angles P-C4'-P energy: -44.664 tors. eta vs tors. theta energy: -64.215 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: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -998.593000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.593000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.993000 (E_RNA) where: Base-Base interactions energy: -566.352 where: short stacking energy: -250.231 Base-Backbone interact. energy: 1.581 local terms energy: -277.222081 where: bonds (distance) C4'-P energy: -65.620 bonds (distance) P-C4' energy: -56.261 flat angles C4'-P-C4' energy: -67.114 flat angles P-C4'-P energy: -28.166 tors. eta vs tors. theta energy: -60.061 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: 6 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -953.226372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.226372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.426372 (E_RNA) where: Base-Base interactions energy: -534.812 where: short stacking energy: -226.068 Base-Backbone interact. energy: -2.165 local terms energy: -261.449529 where: bonds (distance) C4'-P energy: -50.068 bonds (distance) P-C4' energy: -56.458 flat angles C4'-P-C4' energy: -61.941 flat angles P-C4'-P energy: -40.818 tors. eta vs tors. theta energy: -52.165 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: 229 Temperature: 1.350000 Total energy: -884.232684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.232684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.632684 (E_RNA) where: Base-Base interactions energy: -478.137 where: short stacking energy: -197.314 Base-Backbone interact. energy: -0.183 local terms energy: -249.312143 where: bonds (distance) C4'-P energy: -51.195 bonds (distance) P-C4' energy: -65.688 flat angles C4'-P-C4' energy: -66.964 flat angles P-C4'-P energy: -29.709 tors. eta vs tors. theta energy: -35.756 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: 5 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1438.223980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.223980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.823980 (E_RNA) where: Base-Base interactions energy: -890.781 where: short stacking energy: -378.477 Base-Backbone interact. energy: -1.193 local terms energy: -387.849729 where: bonds (distance) C4'-P energy: -66.139 bonds (distance) P-C4' energy: -78.525 flat angles C4'-P-C4' energy: -73.658 flat angles P-C4'-P energy: -53.314 tors. eta vs tors. theta energy: -116.214 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: 2, replica: 4 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -1398.566591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.566591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.966591 (E_RNA) where: Base-Base interactions energy: -845.587 where: short stacking energy: -373.635 Base-Backbone interact. energy: -0.249 local terms energy: -396.130092 where: bonds (distance) C4'-P energy: -69.947 bonds (distance) P-C4' energy: -67.863 flat angles C4'-P-C4' energy: -78.466 flat angles P-C4'-P energy: -60.035 tors. eta vs tors. theta energy: -119.820 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: 3 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -1330.797308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.797308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.397308 (E_RNA) where: Base-Base interactions energy: -804.828 where: short stacking energy: -342.035 Base-Backbone interact. energy: -2.936 local terms energy: -364.633549 where: bonds (distance) C4'-P energy: -64.656 bonds (distance) P-C4' energy: -72.869 flat angles C4'-P-C4' energy: -69.533 flat angles P-C4'-P energy: -50.507 tors. eta vs tors. theta energy: -107.068 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: 2 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -1284.927224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.927224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.127224 (E_RNA) where: Base-Base interactions energy: -782.994 where: short stacking energy: -338.553 Base-Backbone interact. energy: -1.261 local terms energy: -345.872174 where: bonds (distance) C4'-P energy: -56.921 bonds (distance) P-C4' energy: -57.625 flat angles C4'-P-C4' energy: -73.601 flat angles P-C4'-P energy: -55.509 tors. eta vs tors. theta energy: -102.217 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: 230 Temperature: 1.100000 Total energy: -1199.895256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.895256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.295256 (E_RNA) where: Base-Base interactions energy: -713.498 where: short stacking energy: -315.983 Base-Backbone interact. energy: -1.203 local terms energy: -328.594410 where: bonds (distance) C4'-P energy: -64.757 bonds (distance) P-C4' energy: -61.977 flat angles C4'-P-C4' energy: -75.242 flat angles P-C4'-P energy: -40.958 tors. eta vs tors. theta energy: -85.660 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: 1 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -1215.796297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.796297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.196297 (E_RNA) where: Base-Base interactions energy: -738.490 where: short stacking energy: -295.083 Base-Backbone interact. energy: -0.167 local terms energy: -320.538934 where: bonds (distance) C4'-P energy: -62.610 bonds (distance) P-C4' energy: -65.204 flat angles C4'-P-C4' energy: -62.631 flat angles P-C4'-P energy: -42.020 tors. eta vs tors. theta energy: -88.074 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: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -986.751699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.751699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.351699 (E_RNA) where: Base-Base interactions energy: -543.636 where: short stacking energy: -244.881 Base-Backbone interact. energy: -1.515 local terms energy: -283.200926 where: bonds (distance) C4'-P energy: -56.093 bonds (distance) P-C4' energy: -59.040 flat angles C4'-P-C4' energy: -68.218 flat angles P-C4'-P energy: -44.460 tors. eta vs tors. theta energy: -55.389 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: 8 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -991.892531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.892531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.292531 (E_RNA) where: Base-Base interactions energy: -549.634 where: short stacking energy: -224.699 Base-Backbone interact. energy: 2.137 local terms energy: -287.795121 where: bonds (distance) C4'-P energy: -63.511 bonds (distance) P-C4' energy: -64.718 flat angles C4'-P-C4' energy: -61.215 flat angles P-C4'-P energy: -37.614 tors. eta vs tors. theta energy: -60.737 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: 6 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -914.439974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.439974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.839974 (E_RNA) where: Base-Base interactions energy: -514.570 where: short stacking energy: -228.507 Base-Backbone interact. energy: -0.255 local terms energy: -243.014460 where: bonds (distance) C4'-P energy: -56.466 bonds (distance) P-C4' energy: -50.160 flat angles C4'-P-C4' energy: -60.216 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -50.964 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: 9 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -898.642124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.642124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.042124 (E_RNA) where: Base-Base interactions energy: -504.356 where: short stacking energy: -206.456 Base-Backbone interact. energy: -0.740 local terms energy: -236.946298 where: bonds (distance) C4'-P energy: -41.876 bonds (distance) P-C4' energy: -44.987 flat angles C4'-P-C4' energy: -54.845 flat angles P-C4'-P energy: -47.725 tors. eta vs tors. theta energy: -47.513 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: 5 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1432.841634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.841634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.441634 (E_RNA) where: Base-Base interactions energy: -908.790 where: short stacking energy: -382.942 Base-Backbone interact. energy: -0.699 local terms energy: -364.952465 where: bonds (distance) C4'-P energy: -68.254 bonds (distance) P-C4' energy: -62.409 flat angles C4'-P-C4' energy: -73.858 flat angles P-C4'-P energy: -44.662 tors. eta vs tors. theta energy: -115.769 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: 2, replica: 4 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -1415.663518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.663518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.063518 (E_RNA) where: Base-Base interactions energy: -858.669 where: short stacking energy: -361.559 Base-Backbone interact. energy: -1.256 local terms energy: -399.138701 where: bonds (distance) C4'-P energy: -66.708 bonds (distance) P-C4' energy: -75.364 flat angles C4'-P-C4' energy: -82.413 flat angles P-C4'-P energy: -56.490 tors. eta vs tors. theta energy: -118.164 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: 3 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -1315.692455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.692455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.892455 (E_RNA) where: Base-Base interactions energy: -816.105 where: short stacking energy: -342.841 Base-Backbone interact. energy: -0.361 local terms energy: -344.426372 where: bonds (distance) C4'-P energy: -61.916 bonds (distance) P-C4' energy: -67.546 flat angles C4'-P-C4' energy: -70.759 flat angles P-C4'-P energy: -35.279 tors. eta vs tors. theta energy: -108.927 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: 231 Temperature: 1.050000 Total energy: -1295.948874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.948874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.348874 (E_RNA) where: Base-Base interactions energy: -772.160 where: short stacking energy: -334.578 Base-Backbone interact. energy: -0.820 local terms energy: -366.368325 where: bonds (distance) C4'-P energy: -69.762 bonds (distance) P-C4' energy: -63.563 flat angles C4'-P-C4' energy: -77.398 flat angles P-C4'-P energy: -50.444 tors. eta vs tors. theta energy: -105.201 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: 7 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -1196.739836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.739836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.139836 (E_RNA) where: Base-Base interactions energy: -717.081 where: short stacking energy: -321.868 Base-Backbone interact. energy: -0.681 local terms energy: -322.377699 where: bonds (distance) C4'-P energy: -60.122 bonds (distance) P-C4' energy: -49.298 flat angles C4'-P-C4' energy: -75.036 flat angles P-C4'-P energy: -49.789 tors. eta vs tors. theta energy: -88.132 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: 1 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -1221.943736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.943736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.143736 (E_RNA) where: Base-Base interactions energy: -740.289 where: short stacking energy: -315.567 Base-Backbone interact. energy: -0.065 local terms energy: -326.789324 where: bonds (distance) C4'-P energy: -58.417 bonds (distance) P-C4' energy: -61.280 flat angles C4'-P-C4' energy: -62.973 flat angles P-C4'-P energy: -46.482 tors. eta vs tors. theta energy: -97.637 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: 10 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -1016.918530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.918530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.118530 (E_RNA) where: Base-Base interactions energy: -559.017 where: short stacking energy: -242.631 Base-Backbone interact. energy: -0.408 local terms energy: -302.693107 where: bonds (distance) C4'-P energy: -53.979 bonds (distance) P-C4' energy: -62.684 flat angles C4'-P-C4' energy: -71.440 flat angles P-C4'-P energy: -48.863 tors. eta vs tors. theta energy: -65.727 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: 8 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -969.598286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.598286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.598286 (E_RNA) where: Base-Base interactions energy: -537.324 where: short stacking energy: -217.476 Base-Backbone interact. energy: -0.749 local terms energy: -278.525575 where: bonds (distance) C4'-P energy: -66.119 bonds (distance) P-C4' energy: -58.069 flat angles C4'-P-C4' energy: -68.056 flat angles P-C4'-P energy: -38.454 tors. eta vs tors. theta energy: -47.827 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: 9, replica: 6 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -926.261869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.261869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.661869 (E_RNA) where: Base-Base interactions energy: -511.650 where: short stacking energy: -205.829 Base-Backbone interact. energy: 0.888 local terms energy: -258.900087 where: bonds (distance) C4'-P energy: -55.477 bonds (distance) P-C4' energy: -68.496 flat angles C4'-P-C4' energy: -54.474 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -53.297 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: 9 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -902.608642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.608642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.808642 (E_RNA) where: Base-Base interactions energy: -515.800 where: short stacking energy: -223.054 Base-Backbone interact. energy: 0.447 local terms energy: -232.455711 where: bonds (distance) C4'-P energy: -37.653 bonds (distance) P-C4' energy: -53.389 flat angles C4'-P-C4' energy: -56.899 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -56.769 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: 4 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1413.360830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.360830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.960830 (E_RNA) where: Base-Base interactions energy: -876.156 where: short stacking energy: -371.975 Base-Backbone interact. energy: -0.168 local terms energy: -378.636446 where: bonds (distance) C4'-P energy: -64.500 bonds (distance) P-C4' energy: -56.360 flat angles C4'-P-C4' energy: -82.469 flat angles P-C4'-P energy: -59.249 tors. eta vs tors. theta energy: -116.059 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: 2, replica: 5 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -1407.652324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.652324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.252324 (E_RNA) where: Base-Base interactions energy: -877.424 where: short stacking energy: -374.431 Base-Backbone interact. energy: -0.069 local terms energy: -371.758739 where: bonds (distance) C4'-P energy: -67.744 bonds (distance) P-C4' energy: -56.299 flat angles C4'-P-C4' energy: -83.377 flat angles P-C4'-P energy: -48.696 tors. eta vs tors. theta energy: -115.643 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: 3, replica: 3 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -1331.045371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.045371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.645371 (E_RNA) where: Base-Base interactions energy: -813.001 where: short stacking energy: -336.520 Base-Backbone interact. energy: -2.424 local terms energy: -357.220468 where: bonds (distance) C4'-P energy: -66.848 bonds (distance) P-C4' energy: -64.416 flat angles C4'-P-C4' energy: -67.986 flat angles P-C4'-P energy: -49.732 tors. eta vs tors. theta energy: -108.239 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: 2 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -1284.652571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.652571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.252571 (E_RNA) where: Base-Base interactions energy: -776.839 where: short stacking energy: -334.868 Base-Backbone interact. energy: -0.639 local terms energy: -348.774386 where: bonds (distance) C4'-P energy: -58.404 bonds (distance) P-C4' energy: -73.684 flat angles C4'-P-C4' energy: -64.301 flat angles P-C4'-P energy: -52.277 tors. eta vs tors. theta energy: -100.108 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: 232 Temperature: 1.100000 Total energy: -1241.422557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.422557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.422557 (E_RNA) where: Base-Base interactions energy: -741.315 where: short stacking energy: -322.303 Base-Backbone interact. energy: -1.416 local terms energy: -345.691340 where: bonds (distance) C4'-P energy: -63.967 bonds (distance) P-C4' energy: -65.233 flat angles C4'-P-C4' energy: -64.568 flat angles P-C4'-P energy: -55.216 tors. eta vs tors. theta energy: -96.708 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: 7 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -1099.907892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.907892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.107892 (E_RNA) where: Base-Base interactions energy: -631.470 where: short stacking energy: -273.009 Base-Backbone interact. energy: -2.018 local terms energy: -311.619644 where: bonds (distance) C4'-P energy: -66.198 bonds (distance) P-C4' energy: -52.822 flat angles C4'-P-C4' energy: -75.592 flat angles P-C4'-P energy: -35.073 tors. eta vs tors. theta energy: -81.934 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: 8 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -990.734583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.734583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.934583 (E_RNA) where: Base-Base interactions energy: -573.335 where: short stacking energy: -230.522 Base-Backbone interact. energy: -1.707 local terms energy: -260.892868 where: bonds (distance) C4'-P energy: -58.745 bonds (distance) P-C4' energy: -67.002 flat angles C4'-P-C4' energy: -62.782 flat angles P-C4'-P energy: -32.567 tors. eta vs tors. theta energy: -39.797 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: 10 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -948.136068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.136068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.136068 (E_RNA) where: Base-Base interactions energy: -535.523 where: short stacking energy: -232.198 Base-Backbone interact. energy: 1.545 local terms energy: -261.157845 where: bonds (distance) C4'-P energy: -52.487 bonds (distance) P-C4' energy: -46.941 flat angles C4'-P-C4' energy: -70.969 flat angles P-C4'-P energy: -46.110 tors. eta vs tors. theta energy: -44.650 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: 9 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -927.426497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.426497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.426497 (E_RNA) where: Base-Base interactions energy: -523.798 where: short stacking energy: -220.598 Base-Backbone interact. energy: -2.487 local terms energy: -248.140868 where: bonds (distance) C4'-P energy: -65.671 bonds (distance) P-C4' energy: -52.853 flat angles C4'-P-C4' energy: -44.678 flat angles P-C4'-P energy: -36.905 tors. eta vs tors. theta energy: -48.033 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: 6 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -903.909309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.909309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.309309 (E_RNA) where: Base-Base interactions energy: -491.458 where: short stacking energy: -221.866 Base-Backbone interact. energy: -0.484 local terms energy: -255.366789 where: bonds (distance) C4'-P energy: -62.896 bonds (distance) P-C4' energy: -54.525 flat angles C4'-P-C4' energy: -50.585 flat angles P-C4'-P energy: -39.202 tors. eta vs tors. theta energy: -48.158 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: 4 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1413.170548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.170548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.770548 (E_RNA) where: Base-Base interactions energy: -872.270 where: short stacking energy: -372.597 Base-Backbone interact. energy: -1.750 local terms energy: -380.751110 where: bonds (distance) C4'-P energy: -71.554 bonds (distance) P-C4' energy: -63.043 flat angles C4'-P-C4' energy: -73.712 flat angles P-C4'-P energy: -57.647 tors. eta vs tors. theta energy: -114.795 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: 2, replica: 5 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -1383.989993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.989993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.389993 (E_RNA) where: Base-Base interactions energy: -856.206 where: short stacking energy: -373.238 Base-Backbone interact. energy: -0.229 local terms energy: -370.954323 where: bonds (distance) C4'-P energy: -74.843 bonds (distance) P-C4' energy: -63.239 flat angles C4'-P-C4' energy: -70.565 flat angles P-C4'-P energy: -47.626 tors. eta vs tors. theta energy: -114.681 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: 3 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -1356.003644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.003644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.603644 (E_RNA) where: Base-Base interactions energy: -842.336 where: short stacking energy: -333.261 Base-Backbone interact. energy: -4.358 local terms energy: -350.909342 where: bonds (distance) C4'-P energy: -63.120 bonds (distance) P-C4' energy: -70.057 flat angles C4'-P-C4' energy: -77.896 flat angles P-C4'-P energy: -43.430 tors. eta vs tors. theta energy: -96.407 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: 2 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -1280.622197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.622197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.022197 (E_RNA) where: Base-Base interactions energy: -783.980 where: short stacking energy: -334.730 Base-Backbone interact. energy: -0.189 local terms energy: -339.853266 where: bonds (distance) C4'-P energy: -54.321 bonds (distance) P-C4' energy: -58.299 flat angles C4'-P-C4' energy: -71.590 flat angles P-C4'-P energy: -53.014 tors. eta vs tors. theta energy: -102.630 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: 233 Temperature: 1.100000 Total energy: -1245.805469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.805469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.405469 (E_RNA) where: Base-Base interactions energy: -757.684 where: short stacking energy: -316.725 Base-Backbone interact. energy: -1.159 local terms energy: -337.562539 where: bonds (distance) C4'-P energy: -61.838 bonds (distance) P-C4' energy: -52.078 flat angles C4'-P-C4' energy: -71.765 flat angles P-C4'-P energy: -51.261 tors. eta vs tors. theta energy: -100.620 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: 233 Temperature: 1.150000 Total energy: -1095.212624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.212624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.812624 (E_RNA) where: Base-Base interactions energy: -646.441 where: short stacking energy: -291.025 Base-Backbone interact. energy: -1.931 local terms energy: -288.440874 where: bonds (distance) C4'-P energy: -54.988 bonds (distance) P-C4' energy: -59.547 flat angles C4'-P-C4' energy: -62.523 flat angles P-C4'-P energy: -33.375 tors. eta vs tors. theta energy: -78.009 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: 8 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -992.404475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.404475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.604475 (E_RNA) where: Base-Base interactions energy: -546.752 where: short stacking energy: -233.340 Base-Backbone interact. energy: 0.155 local terms energy: -291.008393 where: bonds (distance) C4'-P energy: -47.440 bonds (distance) P-C4' energy: -72.745 flat angles C4'-P-C4' energy: -65.389 flat angles P-C4'-P energy: -43.022 tors. eta vs tors. theta energy: -62.412 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: 9 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -936.771592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.771592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.771592 (E_RNA) where: Base-Base interactions energy: -528.049 where: short stacking energy: -207.623 Base-Backbone interact. energy: 1.399 local terms energy: -257.121719 where: bonds (distance) C4'-P energy: -48.672 bonds (distance) P-C4' energy: -67.096 flat angles C4'-P-C4' energy: -50.610 flat angles P-C4'-P energy: -38.684 tors. eta vs tors. theta energy: -52.060 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: 9, replica: 10 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -924.337829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.337829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.137829 (E_RNA) where: Base-Base interactions energy: -490.246 where: short stacking energy: -221.439 Base-Backbone interact. energy: -2.532 local terms energy: -280.359321 where: bonds (distance) C4'-P energy: -69.132 bonds (distance) P-C4' energy: -57.763 flat angles C4'-P-C4' energy: -57.740 flat angles P-C4'-P energy: -42.814 tors. eta vs tors. theta energy: -52.911 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: 10, replica: 6 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -918.629514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.629514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.629514 (E_RNA) where: Base-Base interactions energy: -501.482 where: short stacking energy: -214.910 Base-Backbone interact. energy: -1.868 local terms energy: -262.279686 where: bonds (distance) C4'-P energy: -60.686 bonds (distance) P-C4' energy: -54.171 flat angles C4'-P-C4' energy: -64.146 flat angles P-C4'-P energy: -37.309 tors. eta vs tors. theta energy: -45.968 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: 1, replica: 4 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1408.490533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.490533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.890533 (E_RNA) where: Base-Base interactions energy: -882.105 where: short stacking energy: -380.374 Base-Backbone interact. energy: -0.555 local terms energy: -369.230587 where: bonds (distance) C4'-P energy: -68.552 bonds (distance) P-C4' energy: -68.080 flat angles C4'-P-C4' energy: -74.450 flat angles P-C4'-P energy: -49.407 tors. eta vs tors. theta energy: -108.741 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: 2, replica: 5 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -1401.668737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.668737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.268737 (E_RNA) where: Base-Base interactions energy: -862.692 where: short stacking energy: -365.872 Base-Backbone interact. energy: -0.408 local terms energy: -380.168786 where: bonds (distance) C4'-P energy: -66.580 bonds (distance) P-C4' energy: -58.981 flat angles C4'-P-C4' energy: -84.591 flat angles P-C4'-P energy: -55.571 tors. eta vs tors. theta energy: -114.446 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: 3, replica: 3 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -1335.299797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.299797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.699797 (E_RNA) where: Base-Base interactions energy: -830.458 where: short stacking energy: -334.003 Base-Backbone interact. energy: -1.412 local terms energy: -346.829835 where: bonds (distance) C4'-P energy: -56.668 bonds (distance) P-C4' energy: -53.840 flat angles C4'-P-C4' energy: -75.860 flat angles P-C4'-P energy: -59.764 tors. eta vs tors. theta energy: -100.698 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -1321.441801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.441801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.641801 (E_RNA) where: Base-Base interactions energy: -821.299 where: short stacking energy: -362.897 Base-Backbone interact. energy: 0.694 local terms energy: -346.037187 where: bonds (distance) C4'-P energy: -59.557 bonds (distance) P-C4' energy: -55.514 flat angles C4'-P-C4' energy: -78.516 flat angles P-C4'-P energy: -39.041 tors. eta vs tors. theta energy: -113.408 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: 234 Temperature: 1.100000 Total energy: -1238.614162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.614162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.014162 (E_RNA) where: Base-Base interactions energy: -752.601 where: short stacking energy: -307.927 Base-Backbone interact. energy: -1.497 local terms energy: -327.916005 where: bonds (distance) C4'-P energy: -57.531 bonds (distance) P-C4' energy: -65.184 flat angles C4'-P-C4' energy: -65.315 flat angles P-C4'-P energy: -50.806 tors. eta vs tors. theta energy: -89.080 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: 7 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -1082.886197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.886197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.086197 (E_RNA) where: Base-Base interactions energy: -632.242 where: short stacking energy: -279.444 Base-Backbone interact. energy: -0.712 local terms energy: -295.131521 where: bonds (distance) C4'-P energy: -45.340 bonds (distance) P-C4' energy: -63.311 flat angles C4'-P-C4' energy: -69.985 flat angles P-C4'-P energy: -39.047 tors. eta vs tors. theta energy: -77.449 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: 8 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -984.840344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.840344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.240344 (E_RNA) where: Base-Base interactions energy: -548.765 where: short stacking energy: -230.328 Base-Backbone interact. energy: 3.755 local terms energy: -283.230649 where: bonds (distance) C4'-P energy: -67.045 bonds (distance) P-C4' energy: -66.509 flat angles C4'-P-C4' energy: -51.428 flat angles P-C4'-P energy: -38.765 tors. eta vs tors. theta energy: -59.484 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: 234 Temperature: 1.250000 Total energy: -941.779338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.779338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.179338 (E_RNA) where: Base-Base interactions energy: -528.838 where: short stacking energy: -220.793 Base-Backbone interact. energy: -1.040 local terms energy: -255.301139 where: bonds (distance) C4'-P energy: -58.247 bonds (distance) P-C4' energy: -53.960 flat angles C4'-P-C4' energy: -69.969 flat angles P-C4'-P energy: -32.927 tors. eta vs tors. theta energy: -40.199 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: 234 Temperature: 1.300000 Total energy: -933.633108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.633108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.033108 (E_RNA) where: Base-Base interactions energy: -515.789 where: short stacking energy: -224.767 Base-Backbone interact. energy: -1.181 local terms energy: -260.063502 where: bonds (distance) C4'-P energy: -45.486 bonds (distance) P-C4' energy: -60.833 flat angles C4'-P-C4' energy: -56.477 flat angles P-C4'-P energy: -38.668 tors. eta vs tors. theta energy: -58.601 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: 6 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -936.789801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.789801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.789801 (E_RNA) where: Base-Base interactions energy: -508.399 where: short stacking energy: -218.228 Base-Backbone interact. energy: -2.344 local terms energy: -273.046460 where: bonds (distance) C4'-P energy: -58.518 bonds (distance) P-C4' energy: -46.279 flat angles C4'-P-C4' energy: -57.190 flat angles P-C4'-P energy: -44.277 tors. eta vs tors. theta energy: -66.782 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: 1, replica: 4 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1418.780155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.780155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.380155 (E_RNA) where: Base-Base interactions energy: -874.556 where: short stacking energy: -381.616 Base-Backbone interact. energy: -3.572 local terms energy: -382.251732 where: bonds (distance) C4'-P energy: -70.277 bonds (distance) P-C4' energy: -68.775 flat angles C4'-P-C4' energy: -79.108 flat angles P-C4'-P energy: -50.573 tors. eta vs tors. theta energy: -113.519 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: 2, replica: 5 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -1389.530923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.530923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.130923 (E_RNA) where: Base-Base interactions energy: -860.340 where: short stacking energy: -364.301 Base-Backbone interact. energy: -0.139 local terms energy: -370.652123 where: bonds (distance) C4'-P energy: -62.027 bonds (distance) P-C4' energy: -69.035 flat angles C4'-P-C4' energy: -82.793 flat angles P-C4'-P energy: -44.510 tors. eta vs tors. theta energy: -112.288 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: 3, replica: 3 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -1346.889993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.889993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.289993 (E_RNA) where: Base-Base interactions energy: -820.354 where: short stacking energy: -345.771 Base-Backbone interact. energy: -3.497 local terms energy: -366.439151 where: bonds (distance) C4'-P energy: -69.071 bonds (distance) P-C4' energy: -61.264 flat angles C4'-P-C4' energy: -76.535 flat angles P-C4'-P energy: -53.381 tors. eta vs tors. theta energy: -106.187 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -1299.796677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.796677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.396677 (E_RNA) where: Base-Base interactions energy: -781.489 where: short stacking energy: -331.977 Base-Backbone interact. energy: -0.978 local terms energy: -358.930578 where: bonds (distance) C4'-P energy: -58.269 bonds (distance) P-C4' energy: -70.098 flat angles C4'-P-C4' energy: -68.090 flat angles P-C4'-P energy: -52.665 tors. eta vs tors. theta energy: -109.809 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: 235 Temperature: 1.100000 Total energy: -1262.004241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.004241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.404241 (E_RNA) where: Base-Base interactions energy: -758.961 where: short stacking energy: -329.423 Base-Backbone interact. energy: 0.935 local terms energy: -347.378303 where: bonds (distance) C4'-P energy: -68.749 bonds (distance) P-C4' energy: -60.343 flat angles C4'-P-C4' energy: -69.698 flat angles P-C4'-P energy: -51.812 tors. eta vs tors. theta energy: -96.777 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: 7 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -1110.292463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.292463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.692463 (E_RNA) where: Base-Base interactions energy: -647.513 where: short stacking energy: -268.510 Base-Backbone interact. energy: -0.702 local terms energy: -305.477239 where: bonds (distance) C4'-P energy: -54.953 bonds (distance) P-C4' energy: -62.965 flat angles C4'-P-C4' energy: -67.031 flat angles P-C4'-P energy: -45.350 tors. eta vs tors. theta energy: -75.178 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -967.430963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.430963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.030963 (E_RNA) where: Base-Base interactions energy: -530.563 where: short stacking energy: -233.995 Base-Backbone interact. energy: -0.093 local terms energy: -287.374611 where: bonds (distance) C4'-P energy: -67.869 bonds (distance) P-C4' energy: -64.452 flat angles C4'-P-C4' energy: -54.806 flat angles P-C4'-P energy: -40.499 tors. eta vs tors. theta energy: -59.748 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: 235 Temperature: 1.250000 Total energy: -951.173945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.173945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.373945 (E_RNA) where: Base-Base interactions energy: -523.695 where: short stacking energy: -216.894 Base-Backbone interact. energy: 0.349 local terms energy: -273.027599 where: bonds (distance) C4'-P energy: -63.268 bonds (distance) P-C4' energy: -59.103 flat angles C4'-P-C4' energy: -62.765 flat angles P-C4'-P energy: -35.238 tors. eta vs tors. theta energy: -52.654 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: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -927.545423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.545423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.945423 (E_RNA) where: Base-Base interactions energy: -510.992 where: short stacking energy: -212.728 Base-Backbone interact. energy: -0.712 local terms energy: -259.241765 where: bonds (distance) C4'-P energy: -39.298 bonds (distance) P-C4' energy: -62.104 flat angles C4'-P-C4' energy: -61.646 flat angles P-C4'-P energy: -47.317 tors. eta vs tors. theta energy: -48.876 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: 6 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -920.573242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.573242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.773242 (E_RNA) where: Base-Base interactions energy: -518.851 where: short stacking energy: -222.685 Base-Backbone interact. energy: 1.879 local terms energy: -248.801343 where: bonds (distance) C4'-P energy: -48.638 bonds (distance) P-C4' energy: -56.478 flat angles C4'-P-C4' energy: -59.066 flat angles P-C4'-P energy: -37.275 tors. eta vs tors. theta energy: -47.344 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: 236 Temperature: 0.900000 Total energy: -1405.334358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.334358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.534358 (E_RNA) where: Base-Base interactions energy: -873.752 where: short stacking energy: -360.284 Base-Backbone interact. energy: -1.641 local terms energy: -375.141983 where: bonds (distance) C4'-P energy: -66.308 bonds (distance) P-C4' energy: -74.208 flat angles C4'-P-C4' energy: -78.648 flat angles P-C4'-P energy: -46.607 tors. eta vs tors. theta energy: -109.372 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: 2, replica: 4 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -1407.240694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.240694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.840694 (E_RNA) where: Base-Base interactions energy: -866.943 where: short stacking energy: -358.873 Base-Backbone interact. energy: -1.166 local terms energy: -380.731175 where: bonds (distance) C4'-P energy: -61.767 bonds (distance) P-C4' energy: -78.599 flat angles C4'-P-C4' energy: -74.892 flat angles P-C4'-P energy: -55.465 tors. eta vs tors. theta energy: -110.007 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: 3, replica: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -1353.538923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.538923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.138923 (E_RNA) where: Base-Base interactions energy: -835.154 where: short stacking energy: -327.051 Base-Backbone interact. energy: 1.766 local terms energy: -361.751130 where: bonds (distance) C4'-P energy: -78.279 bonds (distance) P-C4' energy: -63.115 flat angles C4'-P-C4' energy: -69.200 flat angles P-C4'-P energy: -50.047 tors. eta vs tors. theta energy: -101.110 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: 2 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -1292.456026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.456026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.056026 (E_RNA) where: Base-Base interactions energy: -781.800 where: short stacking energy: -318.320 Base-Backbone interact. energy: -0.575 local terms energy: -351.680499 where: bonds (distance) C4'-P energy: -70.308 bonds (distance) P-C4' energy: -54.498 flat angles C4'-P-C4' energy: -73.093 flat angles P-C4'-P energy: -49.679 tors. eta vs tors. theta energy: -104.103 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: 236 Temperature: 1.100000 Total energy: -1232.448983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.448983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.048983 (E_RNA) where: Base-Base interactions energy: -755.622 where: short stacking energy: -319.690 Base-Backbone interact. energy: -1.124 local terms energy: -317.302945 where: bonds (distance) C4'-P energy: -43.097 bonds (distance) P-C4' energy: -54.012 flat angles C4'-P-C4' energy: -74.345 flat angles P-C4'-P energy: -47.802 tors. eta vs tors. theta energy: -98.048 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: 7 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -1137.521911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.521911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.921911 (E_RNA) where: Base-Base interactions energy: -672.526 where: short stacking energy: -278.631 Base-Backbone interact. energy: -0.209 local terms energy: -308.186808 where: bonds (distance) C4'-P energy: -73.288 bonds (distance) P-C4' energy: -59.787 flat angles C4'-P-C4' energy: -59.338 flat angles P-C4'-P energy: -41.891 tors. eta vs tors. theta energy: -73.882 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: 9 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -1021.156465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.156465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.756465 (E_RNA) where: Base-Base interactions energy: -579.427 where: short stacking energy: -233.712 Base-Backbone interact. energy: 0.500 local terms energy: -283.829748 where: bonds (distance) C4'-P energy: -62.260 bonds (distance) P-C4' energy: -62.975 flat angles C4'-P-C4' energy: -66.316 flat angles P-C4'-P energy: -41.859 tors. eta vs tors. theta energy: -50.419 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: 8 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -974.758085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.758085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.958085 (E_RNA) where: Base-Base interactions energy: -543.508 where: short stacking energy: -216.601 Base-Backbone interact. energy: -1.587 local terms energy: -274.863598 where: bonds (distance) C4'-P energy: -58.592 bonds (distance) P-C4' energy: -69.678 flat angles C4'-P-C4' energy: -56.386 flat angles P-C4'-P energy: -36.079 tors. eta vs tors. theta energy: -54.128 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: 9, replica: 10 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -930.127907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.127907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.327907 (E_RNA) where: Base-Base interactions energy: -508.808 where: short stacking energy: -203.938 Base-Backbone interact. energy: -1.153 local terms energy: -265.366329 where: bonds (distance) C4'-P energy: -48.994 bonds (distance) P-C4' energy: -58.232 flat angles C4'-P-C4' energy: -65.478 flat angles P-C4'-P energy: -41.156 tors. eta vs tors. theta energy: -51.507 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: 6 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -901.172086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.172086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.172086 (E_RNA) where: Base-Base interactions energy: -511.908 where: short stacking energy: -220.724 Base-Backbone interact. energy: -1.241 local terms energy: -235.022672 where: bonds (distance) C4'-P energy: -44.709 bonds (distance) P-C4' energy: -51.143 flat angles C4'-P-C4' energy: -62.529 flat angles P-C4'-P energy: -36.777 tors. eta vs tors. theta energy: -39.865 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: 1, replica: 5 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1402.668325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.668325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.068325 (E_RNA) where: Base-Base interactions energy: -854.117 where: short stacking energy: -348.673 Base-Backbone interact. energy: -1.673 local terms energy: -390.277622 where: bonds (distance) C4'-P energy: -70.630 bonds (distance) P-C4' energy: -77.430 flat angles C4'-P-C4' energy: -80.433 flat angles P-C4'-P energy: -52.627 tors. eta vs tors. theta energy: -109.157 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: 2, replica: 4 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1397.046794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.046794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.246794 (E_RNA) where: Base-Base interactions energy: -876.096 where: short stacking energy: -350.521 Base-Backbone interact. energy: 0.608 local terms energy: -366.759314 where: bonds (distance) C4'-P energy: -70.767 bonds (distance) P-C4' energy: -66.722 flat angles C4'-P-C4' energy: -77.356 flat angles P-C4'-P energy: -49.288 tors. eta vs tors. theta energy: -102.626 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: 3 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -1341.920986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.920986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.320986 (E_RNA) where: Base-Base interactions energy: -830.384 where: short stacking energy: -349.314 Base-Backbone interact. energy: -3.131 local terms energy: -351.806164 where: bonds (distance) C4'-P energy: -59.989 bonds (distance) P-C4' energy: -68.521 flat angles C4'-P-C4' energy: -73.425 flat angles P-C4'-P energy: -43.903 tors. eta vs tors. theta energy: -105.967 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: 4, replica: 2 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -1301.525035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.525035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.925035 (E_RNA) where: Base-Base interactions energy: -799.237 where: short stacking energy: -343.501 Base-Backbone interact. energy: -1.339 local terms energy: -344.348190 where: bonds (distance) C4'-P energy: -60.452 bonds (distance) P-C4' energy: -59.271 flat angles C4'-P-C4' energy: -73.352 flat angles P-C4'-P energy: -46.155 tors. eta vs tors. theta energy: -105.118 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: 237 Temperature: 1.100000 Total energy: -1216.737736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.737736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.337736 (E_RNA) where: Base-Base interactions energy: -726.649 where: short stacking energy: -316.646 Base-Backbone interact. energy: -1.893 local terms energy: -329.795625 where: bonds (distance) C4'-P energy: -68.842 bonds (distance) P-C4' energy: -58.525 flat angles C4'-P-C4' energy: -73.336 flat angles P-C4'-P energy: -38.794 tors. eta vs tors. theta energy: -90.299 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: 7 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -1122.443003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.443003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.643003 (E_RNA) where: Base-Base interactions energy: -678.733 where: short stacking energy: -293.461 Base-Backbone interact. energy: -0.631 local terms energy: -288.279369 where: bonds (distance) C4'-P energy: -52.724 bonds (distance) P-C4' energy: -51.465 flat angles C4'-P-C4' energy: -68.247 flat angles P-C4'-P energy: -31.970 tors. eta vs tors. theta energy: -83.873 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: 9 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -1009.557557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.557557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.957557 (E_RNA) where: Base-Base interactions energy: -586.738 where: short stacking energy: -235.338 Base-Backbone interact. energy: -2.542 local terms energy: -263.677615 where: bonds (distance) C4'-P energy: -56.660 bonds (distance) P-C4' energy: -50.570 flat angles C4'-P-C4' energy: -66.730 flat angles P-C4'-P energy: -38.078 tors. eta vs tors. theta energy: -51.639 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: 8 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -962.998869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.998869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.998869 (E_RNA) where: Base-Base interactions energy: -533.094 where: short stacking energy: -222.669 Base-Backbone interact. energy: -1.250 local terms energy: -275.654813 where: bonds (distance) C4'-P energy: -51.832 bonds (distance) P-C4' energy: -56.772 flat angles C4'-P-C4' energy: -65.296 flat angles P-C4'-P energy: -48.456 tors. eta vs tors. theta energy: -53.300 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: 10 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -967.266781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.266781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.466781 (E_RNA) where: Base-Base interactions energy: -525.128 where: short stacking energy: -234.126 Base-Backbone interact. energy: 1.146 local terms energy: -288.484460 where: bonds (distance) C4'-P energy: -66.224 bonds (distance) P-C4' energy: -55.054 flat angles C4'-P-C4' energy: -55.444 flat angles P-C4'-P energy: -51.620 tors. eta vs tors. theta energy: -60.141 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: 6 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -909.022656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.022656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.822656 (E_RNA) where: Base-Base interactions energy: -502.861 where: short stacking energy: -207.187 Base-Backbone interact. energy: -0.125 local terms energy: -254.836002 where: bonds (distance) C4'-P energy: -59.661 bonds (distance) P-C4' energy: -45.266 flat angles C4'-P-C4' energy: -64.917 flat angles P-C4'-P energy: -34.386 tors. eta vs tors. theta energy: -50.606 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: 1, replica: 4 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1423.760456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.760456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.360456 (E_RNA) where: Base-Base interactions energy: -882.438 where: short stacking energy: -366.311 Base-Backbone interact. energy: 1.888 local terms energy: -384.810659 where: bonds (distance) C4'-P energy: -69.022 bonds (distance) P-C4' energy: -78.254 flat angles C4'-P-C4' energy: -79.387 flat angles P-C4'-P energy: -51.434 tors. eta vs tors. theta energy: -106.715 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: 2, replica: 5 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -1381.599240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.599240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.799240 (E_RNA) where: Base-Base interactions energy: -855.135 where: short stacking energy: -355.220 Base-Backbone interact. energy: -1.067 local terms energy: -370.597491 where: bonds (distance) C4'-P energy: -69.318 bonds (distance) P-C4' energy: -69.119 flat angles C4'-P-C4' energy: -78.883 flat angles P-C4'-P energy: -49.012 tors. eta vs tors. theta energy: -104.266 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: 238 Temperature: 1.000000 Total energy: -1338.335645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.335645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.535645 (E_RNA) where: Base-Base interactions energy: -814.909 where: short stacking energy: -360.689 Base-Backbone interact. energy: -0.366 local terms energy: -368.260036 where: bonds (distance) C4'-P energy: -62.045 bonds (distance) P-C4' energy: -69.640 flat angles C4'-P-C4' energy: -74.223 flat angles P-C4'-P energy: -48.038 tors. eta vs tors. theta energy: -114.313 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: 3 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -1318.409897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.409897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.609897 (E_RNA) where: Base-Base interactions energy: -825.491 where: short stacking energy: -343.546 Base-Backbone interact. energy: -2.829 local terms energy: -335.290507 where: bonds (distance) C4'-P energy: -61.583 bonds (distance) P-C4' energy: -58.893 flat angles C4'-P-C4' energy: -69.392 flat angles P-C4'-P energy: -43.925 tors. eta vs tors. theta energy: -101.498 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: 238 Temperature: 1.100000 Total energy: -1191.676417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.676417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.076417 (E_RNA) where: Base-Base interactions energy: -696.889 where: short stacking energy: -308.196 Base-Backbone interact. energy: -0.260 local terms energy: -337.928043 where: bonds (distance) C4'-P energy: -52.860 bonds (distance) P-C4' energy: -71.615 flat angles C4'-P-C4' energy: -70.463 flat angles P-C4'-P energy: -52.195 tors. eta vs tors. theta energy: -90.796 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: 1 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -1178.130260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.130260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.330260 (E_RNA) where: Base-Base interactions energy: -696.688 where: short stacking energy: -287.706 Base-Backbone interact. energy: -1.144 local terms energy: -325.498545 where: bonds (distance) C4'-P energy: -60.718 bonds (distance) P-C4' energy: -68.322 flat angles C4'-P-C4' energy: -63.840 flat angles P-C4'-P energy: -45.347 tors. eta vs tors. theta energy: -87.271 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: 9 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -1004.326520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.326520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.126520 (E_RNA) where: Base-Base interactions energy: -551.531 where: short stacking energy: -236.755 Base-Backbone interact. energy: -0.934 local terms energy: -300.661868 where: bonds (distance) C4'-P energy: -61.598 bonds (distance) P-C4' energy: -64.354 flat angles C4'-P-C4' energy: -62.822 flat angles P-C4'-P energy: -45.642 tors. eta vs tors. theta energy: -66.246 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: 8 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -987.050209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.050209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.050209 (E_RNA) where: Base-Base interactions energy: -540.877 where: short stacking energy: -224.422 Base-Backbone interact. energy: -1.131 local terms energy: -292.042534 where: bonds (distance) C4'-P energy: -75.185 bonds (distance) P-C4' energy: -54.258 flat angles C4'-P-C4' energy: -59.110 flat angles P-C4'-P energy: -38.427 tors. eta vs tors. theta energy: -65.062 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: 6 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -927.371254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.371254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.771254 (E_RNA) where: Base-Base interactions energy: -525.680 where: short stacking energy: -235.801 Base-Backbone interact. energy: -0.472 local terms energy: -253.619636 where: bonds (distance) C4'-P energy: -48.934 bonds (distance) P-C4' energy: -56.530 flat angles C4'-P-C4' energy: -56.194 flat angles P-C4'-P energy: -38.007 tors. eta vs tors. theta energy: -53.955 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: 10 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -912.237345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.237345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.637345 (E_RNA) where: Base-Base interactions energy: -498.557 where: short stacking energy: -215.341 Base-Backbone interact. energy: -0.617 local terms energy: -256.463871 where: bonds (distance) C4'-P energy: -54.763 bonds (distance) P-C4' energy: -59.023 flat angles C4'-P-C4' energy: -63.331 flat angles P-C4'-P energy: -32.458 tors. eta vs tors. theta energy: -46.889 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: 4 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1415.073228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.073228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.673228 (E_RNA) where: Base-Base interactions energy: -870.280 where: short stacking energy: -368.690 Base-Backbone interact. energy: 3.729 local terms energy: -390.121653 where: bonds (distance) C4'-P energy: -67.754 bonds (distance) P-C4' energy: -69.074 flat angles C4'-P-C4' energy: -81.805 flat angles P-C4'-P energy: -57.822 tors. eta vs tors. theta energy: -113.668 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: 2, replica: 5 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -1397.017109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.017109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.217109 (E_RNA) where: Base-Base interactions energy: -856.303 where: short stacking energy: -360.193 Base-Backbone interact. energy: -1.908 local terms energy: -384.006336 where: bonds (distance) C4'-P energy: -72.175 bonds (distance) P-C4' energy: -67.244 flat angles C4'-P-C4' energy: -81.113 flat angles P-C4'-P energy: -54.098 tors. eta vs tors. theta energy: -109.377 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: 239 Temperature: 1.000000 Total energy: -1337.101399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.101399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.501399 (E_RNA) where: Base-Base interactions energy: -817.068 where: short stacking energy: -340.844 Base-Backbone interact. energy: 1.823 local terms energy: -365.256779 where: bonds (distance) C4'-P energy: -64.506 bonds (distance) P-C4' energy: -70.421 flat angles C4'-P-C4' energy: -72.312 flat angles P-C4'-P energy: -46.409 tors. eta vs tors. theta energy: -111.609 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: 3 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -1338.389784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.389784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.789784 (E_RNA) where: Base-Base interactions energy: -837.652 where: short stacking energy: -339.937 Base-Backbone interact. energy: -3.530 local terms energy: -340.608434 where: bonds (distance) C4'-P energy: -53.696 bonds (distance) P-C4' energy: -66.505 flat angles C4'-P-C4' energy: -60.272 flat angles P-C4'-P energy: -59.934 tors. eta vs tors. theta energy: -100.200 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: 7 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -1170.106608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.106608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.706608 (E_RNA) where: Base-Base interactions energy: -699.532 where: short stacking energy: -297.545 Base-Backbone interact. energy: -0.901 local terms energy: -311.273773 where: bonds (distance) C4'-P energy: -56.586 bonds (distance) P-C4' energy: -61.008 flat angles C4'-P-C4' energy: -68.783 flat angles P-C4'-P energy: -42.630 tors. eta vs tors. theta energy: -82.267 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: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -1210.104003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.104003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.504003 (E_RNA) where: Base-Base interactions energy: -723.697 where: short stacking energy: -297.326 Base-Backbone interact. energy: 0.011 local terms energy: -329.818063 where: bonds (distance) C4'-P energy: -57.527 bonds (distance) P-C4' energy: -55.857 flat angles C4'-P-C4' energy: -70.949 flat angles P-C4'-P energy: -55.588 tors. eta vs tors. theta energy: -89.898 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: 9 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -997.831170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.831170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.231170 (E_RNA) where: Base-Base interactions energy: -562.820 where: short stacking energy: -255.535 Base-Backbone interact. energy: -3.508 local terms energy: -274.903759 where: bonds (distance) C4'-P energy: -51.341 bonds (distance) P-C4' energy: -60.955 flat angles C4'-P-C4' energy: -63.486 flat angles P-C4'-P energy: -39.045 tors. eta vs tors. theta energy: -60.077 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: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -926.608796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.608796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.208796 (E_RNA) where: Base-Base interactions energy: -505.418 where: short stacking energy: -209.365 Base-Backbone interact. energy: -0.050 local terms energy: -271.740456 where: bonds (distance) C4'-P energy: -61.267 bonds (distance) P-C4' energy: -53.304 flat angles C4'-P-C4' energy: -66.286 flat angles P-C4'-P energy: -44.413 tors. eta vs tors. theta energy: -46.470 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -939.265509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.265509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.665509 (E_RNA) where: Base-Base interactions energy: -521.056 where: short stacking energy: -224.860 Base-Backbone interact. energy: -0.366 local terms energy: -261.243169 where: bonds (distance) C4'-P energy: -56.038 bonds (distance) P-C4' energy: -51.881 flat angles C4'-P-C4' energy: -59.145 flat angles P-C4'-P energy: -39.681 tors. eta vs tors. theta energy: -54.498 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: 239 Temperature: 1.350000 Total energy: -911.048234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.048234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.248234 (E_RNA) where: Base-Base interactions energy: -513.027 where: short stacking energy: -224.762 Base-Backbone interact. energy: 0.104 local terms energy: -243.325097 where: bonds (distance) C4'-P energy: -41.557 bonds (distance) P-C4' energy: -61.860 flat angles C4'-P-C4' energy: -58.171 flat angles P-C4'-P energy: -32.768 tors. eta vs tors. theta energy: -48.969 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: 240 Temperature: 0.900000 Total energy: -1430.982508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.982508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.382508 (E_RNA) where: Base-Base interactions energy: -893.102 where: short stacking energy: -390.191 Base-Backbone interact. energy: -1.741 local terms energy: -379.539828 where: bonds (distance) C4'-P energy: -69.324 bonds (distance) P-C4' energy: -60.076 flat angles C4'-P-C4' energy: -78.814 flat angles P-C4'-P energy: -57.392 tors. eta vs tors. theta energy: -113.934 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: 2, replica: 4 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1362.878529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.878529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.278529 (E_RNA) where: Base-Base interactions energy: -858.739 where: short stacking energy: -343.730 Base-Backbone interact. energy: -1.113 local terms energy: -346.426753 where: bonds (distance) C4'-P energy: -50.321 bonds (distance) P-C4' energy: -61.029 flat angles C4'-P-C4' energy: -80.113 flat angles P-C4'-P energy: -55.126 tors. eta vs tors. theta energy: -99.838 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: 3 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -1340.683989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.683989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.083989 (E_RNA) where: Base-Base interactions energy: -822.920 where: short stacking energy: -342.725 Base-Backbone interact. energy: 0.462 local terms energy: -361.625335 where: bonds (distance) C4'-P energy: -65.437 bonds (distance) P-C4' energy: -71.574 flat angles C4'-P-C4' energy: -72.717 flat angles P-C4'-P energy: -46.631 tors. eta vs tors. theta energy: -105.266 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -1306.547623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.547623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.947623 (E_RNA) where: Base-Base interactions energy: -789.607 where: short stacking energy: -330.795 Base-Backbone interact. energy: -0.228 local terms energy: -360.112430 where: bonds (distance) C4'-P energy: -60.714 bonds (distance) P-C4' energy: -51.437 flat angles C4'-P-C4' energy: -78.121 flat angles P-C4'-P energy: -56.308 tors. eta vs tors. theta energy: -113.532 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: 240 Temperature: 1.100000 Total energy: -1221.479521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.479521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.079521 (E_RNA) where: Base-Base interactions energy: -742.214 where: short stacking energy: -310.900 Base-Backbone interact. energy: -2.130 local terms energy: -327.735288 where: bonds (distance) C4'-P energy: -70.447 bonds (distance) P-C4' energy: -66.855 flat angles C4'-P-C4' energy: -63.636 flat angles P-C4'-P energy: -37.416 tors. eta vs tors. theta energy: -89.381 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: 240 Temperature: 1.150000 Total energy: -1122.165144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.165144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.165144 (E_RNA) where: Base-Base interactions energy: -641.941 where: short stacking energy: -269.627 Base-Backbone interact. energy: -1.088 local terms energy: -326.136237 where: bonds (distance) C4'-P energy: -65.206 bonds (distance) P-C4' energy: -65.101 flat angles C4'-P-C4' energy: -69.622 flat angles P-C4'-P energy: -50.818 tors. eta vs tors. theta energy: -75.388 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: 8 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -949.646034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.646034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.846034 (E_RNA) where: Base-Base interactions energy: -529.067 where: short stacking energy: -230.109 Base-Backbone interact. energy: 3.863 local terms energy: -269.641828 where: bonds (distance) C4'-P energy: -58.030 bonds (distance) P-C4' energy: -62.778 flat angles C4'-P-C4' energy: -61.139 flat angles P-C4'-P energy: -40.929 tors. eta vs tors. theta energy: -46.765 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: 9 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -981.475965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.475965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.075965 (E_RNA) where: Base-Base interactions energy: -566.400 where: short stacking energy: -232.262 Base-Backbone interact. energy: 1.645 local terms energy: -258.321135 where: bonds (distance) C4'-P energy: -49.325 bonds (distance) P-C4' energy: -59.887 flat angles C4'-P-C4' energy: -55.375 flat angles P-C4'-P energy: -38.259 tors. eta vs tors. theta energy: -55.476 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: 9, replica: 6 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -938.954181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.954181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.954181 (E_RNA) where: Base-Base interactions energy: -514.622 where: short stacking energy: -213.156 Base-Backbone interact. energy: -1.892 local terms energy: -269.439936 where: bonds (distance) C4'-P energy: -63.358 bonds (distance) P-C4' energy: -64.018 flat angles C4'-P-C4' energy: -64.931 flat angles P-C4'-P energy: -32.153 tors. eta vs tors. theta energy: -44.980 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: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -923.380759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.380759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.980759 (E_RNA) where: Base-Base interactions energy: -508.108 where: short stacking energy: -223.448 Base-Backbone interact. energy: -1.955 local terms energy: -263.918112 where: bonds (distance) C4'-P energy: -58.463 bonds (distance) P-C4' energy: -64.227 flat angles C4'-P-C4' energy: -55.158 flat angles P-C4'-P energy: -44.854 tors. eta vs tors. theta energy: -41.215 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: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -1412.466782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.466782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.666782 (E_RNA) where: Base-Base interactions energy: -884.480 where: short stacking energy: -382.115 Base-Backbone interact. energy: -2.406 local terms energy: -370.779890 where: bonds (distance) C4'-P energy: -66.620 bonds (distance) P-C4' energy: -60.312 flat angles C4'-P-C4' energy: -79.483 flat angles P-C4'-P energy: -52.617 tors. eta vs tors. theta energy: -111.748 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: 2, replica: 4 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -1376.174235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.174235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.774235 (E_RNA) where: Base-Base interactions energy: -863.227 where: short stacking energy: -335.852 Base-Backbone interact. energy: 0.925 local terms energy: -355.472188 where: bonds (distance) C4'-P energy: -69.628 bonds (distance) P-C4' energy: -64.423 flat angles C4'-P-C4' energy: -74.232 flat angles P-C4'-P energy: -44.155 tors. eta vs tors. theta energy: -103.034 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: 3, replica: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -1333.221261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.221261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.421261 (E_RNA) where: Base-Base interactions energy: -835.894 where: short stacking energy: -338.440 Base-Backbone interact. energy: -2.902 local terms energy: -339.625668 where: bonds (distance) C4'-P energy: -58.827 bonds (distance) P-C4' energy: -66.801 flat angles C4'-P-C4' energy: -63.474 flat angles P-C4'-P energy: -45.820 tors. eta vs tors. theta energy: -104.704 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: 241 Temperature: 1.050000 Total energy: -1286.167898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.167898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.767898 (E_RNA) where: Base-Base interactions energy: -796.354 where: short stacking energy: -329.738 Base-Backbone interact. energy: -1.144 local terms energy: -330.270338 where: bonds (distance) C4'-P energy: -56.367 bonds (distance) P-C4' energy: -56.959 flat angles C4'-P-C4' energy: -78.039 flat angles P-C4'-P energy: -34.738 tors. eta vs tors. theta energy: -104.168 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: 241 Temperature: 1.100000 Total energy: -1259.486000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.486000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.086000 (E_RNA) where: Base-Base interactions energy: -761.977 where: short stacking energy: -321.339 Base-Backbone interact. energy: -1.157 local terms energy: -337.952134 where: bonds (distance) C4'-P energy: -55.967 bonds (distance) P-C4' energy: -66.483 flat angles C4'-P-C4' energy: -76.390 flat angles P-C4'-P energy: -46.564 tors. eta vs tors. theta energy: -92.548 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: 7 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -1131.698578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.698578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.298578 (E_RNA) where: Base-Base interactions energy: -658.293 where: short stacking energy: -259.233 Base-Backbone interact. energy: -0.779 local terms energy: -314.226170 where: bonds (distance) C4'-P energy: -63.123 bonds (distance) P-C4' energy: -50.919 flat angles C4'-P-C4' energy: -74.147 flat angles P-C4'-P energy: -55.186 tors. eta vs tors. theta energy: -70.852 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: 8 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -978.391992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.391992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.991992 (E_RNA) where: Base-Base interactions energy: -531.694 where: short stacking energy: -240.251 Base-Backbone interact. energy: -1.303 local terms energy: -286.995154 where: bonds (distance) C4'-P energy: -53.361 bonds (distance) P-C4' energy: -65.552 flat angles C4'-P-C4' energy: -69.422 flat angles P-C4'-P energy: -44.621 tors. eta vs tors. theta energy: -54.039 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: 6 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -933.830043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.830043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.030043 (E_RNA) where: Base-Base interactions energy: -525.922 where: short stacking energy: -231.068 Base-Backbone interact. energy: -0.288 local terms energy: -252.819885 where: bonds (distance) C4'-P energy: -65.364 bonds (distance) P-C4' energy: -47.273 flat angles C4'-P-C4' energy: -44.499 flat angles P-C4'-P energy: -44.104 tors. eta vs tors. theta energy: -51.580 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: 9 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -962.457340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.457340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.057340 (E_RNA) where: Base-Base interactions energy: -526.623 where: short stacking energy: -213.341 Base-Backbone interact. energy: -1.194 local terms energy: -276.240465 where: bonds (distance) C4'-P energy: -66.655 bonds (distance) P-C4' energy: -63.961 flat angles C4'-P-C4' energy: -52.835 flat angles P-C4'-P energy: -36.987 tors. eta vs tors. theta energy: -55.803 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: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -923.077880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.077880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.877880 (E_RNA) where: Base-Base interactions energy: -522.341 where: short stacking energy: -225.724 Base-Backbone interact. energy: 0.893 local terms energy: -250.430345 where: bonds (distance) C4'-P energy: -49.277 bonds (distance) P-C4' energy: -53.476 flat angles C4'-P-C4' energy: -54.994 flat angles P-C4'-P energy: -33.080 tors. eta vs tors. theta energy: -59.603 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: 1, replica: 5 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1432.621101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.621101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.021101 (E_RNA) where: Base-Base interactions energy: -887.477 where: short stacking energy: -374.249 Base-Backbone interact. energy: 0.138 local terms energy: -388.681794 where: bonds (distance) C4'-P energy: -67.578 bonds (distance) P-C4' energy: -79.975 flat angles C4'-P-C4' energy: -73.756 flat angles P-C4'-P energy: -54.099 tors. eta vs tors. theta energy: -113.273 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: 2, replica: 4 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -1386.268281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.268281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.868281 (E_RNA) where: Base-Base interactions energy: -886.233 where: short stacking energy: -362.767 Base-Backbone interact. energy: -1.247 local terms energy: -340.388833 where: bonds (distance) C4'-P energy: -53.194 bonds (distance) P-C4' energy: -60.047 flat angles C4'-P-C4' energy: -71.875 flat angles P-C4'-P energy: -46.710 tors. eta vs tors. theta energy: -108.563 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: 3, replica: 3 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -1342.791363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.791363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.191363 (E_RNA) where: Base-Base interactions energy: -832.299 where: short stacking energy: -335.759 Base-Backbone interact. energy: -2.937 local terms energy: -350.954982 where: bonds (distance) C4'-P energy: -56.301 bonds (distance) P-C4' energy: -58.702 flat angles C4'-P-C4' energy: -82.959 flat angles P-C4'-P energy: -50.917 tors. eta vs tors. theta energy: -102.075 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -1314.844087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.844087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.244087 (E_RNA) where: Base-Base interactions energy: -816.212 where: short stacking energy: -353.148 Base-Backbone interact. energy: -0.723 local terms energy: -341.308864 where: bonds (distance) C4'-P energy: -47.996 bonds (distance) P-C4' energy: -60.648 flat angles C4'-P-C4' energy: -76.114 flat angles P-C4'-P energy: -51.323 tors. eta vs tors. theta energy: -105.228 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: 242 Temperature: 1.100000 Total energy: -1248.370392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.370392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.370392 (E_RNA) where: Base-Base interactions energy: -754.896 where: short stacking energy: -335.297 Base-Backbone interact. energy: 0.432 local terms energy: -340.906160 where: bonds (distance) C4'-P energy: -62.182 bonds (distance) P-C4' energy: -60.943 flat angles C4'-P-C4' energy: -64.183 flat angles P-C4'-P energy: -54.495 tors. eta vs tors. theta energy: -99.104 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: 7 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -1115.747375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.747375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.347375 (E_RNA) where: Base-Base interactions energy: -636.006 where: short stacking energy: -279.183 Base-Backbone interact. energy: -0.496 local terms energy: -320.845056 where: bonds (distance) C4'-P energy: -62.373 bonds (distance) P-C4' energy: -56.960 flat angles C4'-P-C4' energy: -68.491 flat angles P-C4'-P energy: -44.223 tors. eta vs tors. theta energy: -88.798 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: 7, replica: 6 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -971.210414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.210414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.410414 (E_RNA) where: Base-Base interactions energy: -542.956 where: short stacking energy: -227.276 Base-Backbone interact. energy: 0.983 local terms energy: -274.437555 where: bonds (distance) C4'-P energy: -64.172 bonds (distance) P-C4' energy: -55.975 flat angles C4'-P-C4' energy: -68.083 flat angles P-C4'-P energy: -34.292 tors. eta vs tors. theta energy: -51.916 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: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -1015.882571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.882571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.482571 (E_RNA) where: Base-Base interactions energy: -558.747 where: short stacking energy: -246.346 Base-Backbone interact. energy: -0.403 local terms energy: -298.332475 where: bonds (distance) C4'-P energy: -65.600 bonds (distance) P-C4' energy: -53.857 flat angles C4'-P-C4' energy: -61.040 flat angles P-C4'-P energy: -45.083 tors. eta vs tors. theta energy: -72.753 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: 9, replica: 10 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -913.925171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.925171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.125171 (E_RNA) where: Base-Base interactions energy: -518.078 where: short stacking energy: -219.255 Base-Backbone interact. energy: 0.720 local terms energy: -241.766898 where: bonds (distance) C4'-P energy: -42.895 bonds (distance) P-C4' energy: -54.777 flat angles C4'-P-C4' energy: -61.406 flat angles P-C4'-P energy: -39.835 tors. eta vs tors. theta energy: -42.854 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: 242 Temperature: 1.350000 Total energy: -926.213462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.213462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.413462 (E_RNA) where: Base-Base interactions energy: -508.204 where: short stacking energy: -224.468 Base-Backbone interact. energy: 5.564 local terms energy: -268.773518 where: bonds (distance) C4'-P energy: -52.269 bonds (distance) P-C4' energy: -56.911 flat angles C4'-P-C4' energy: -62.357 flat angles P-C4'-P energy: -44.186 tors. eta vs tors. theta energy: -53.050 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: 243 Temperature: 0.900000 Total energy: -1423.404364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.404364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.004364 (E_RNA) where: Base-Base interactions energy: -882.445 where: short stacking energy: -361.286 Base-Backbone interact. energy: -1.376 local terms energy: -381.183197 where: bonds (distance) C4'-P energy: -70.765 bonds (distance) P-C4' energy: -62.791 flat angles C4'-P-C4' energy: -78.333 flat angles P-C4'-P energy: -53.510 tors. eta vs tors. theta energy: -115.784 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: 2, replica: 4 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1378.849662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.849662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.449662 (E_RNA) where: Base-Base interactions energy: -854.339 where: short stacking energy: -371.850 Base-Backbone interact. energy: -1.008 local terms energy: -365.102684 where: bonds (distance) C4'-P energy: -66.076 bonds (distance) P-C4' energy: -61.026 flat angles C4'-P-C4' energy: -78.054 flat angles P-C4'-P energy: -49.023 tors. eta vs tors. theta energy: -110.924 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: 3, replica: 3 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -1348.141634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.141634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.541634 (E_RNA) where: Base-Base interactions energy: -847.424 where: short stacking energy: -330.600 Base-Backbone interact. energy: 0.713 local terms energy: -344.830601 where: bonds (distance) C4'-P energy: -57.772 bonds (distance) P-C4' energy: -59.063 flat angles C4'-P-C4' energy: -75.606 flat angles P-C4'-P energy: -51.585 tors. eta vs tors. theta energy: -100.806 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: 243 Temperature: 1.050000 Total energy: -1295.422508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.422508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.622508 (E_RNA) where: Base-Base interactions energy: -791.730 where: short stacking energy: -336.334 Base-Backbone interact. energy: -0.533 local terms energy: -348.359179 where: bonds (distance) C4'-P energy: -62.207 bonds (distance) P-C4' energy: -62.797 flat angles C4'-P-C4' energy: -74.911 flat angles P-C4'-P energy: -44.760 tors. eta vs tors. theta energy: -103.684 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: 2 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -1277.509550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.509550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.109550 (E_RNA) where: Base-Base interactions energy: -774.149 where: short stacking energy: -325.273 Base-Backbone interact. energy: -1.256 local terms energy: -343.704504 where: bonds (distance) C4'-P energy: -53.198 bonds (distance) P-C4' energy: -66.469 flat angles C4'-P-C4' energy: -73.613 flat angles P-C4'-P energy: -49.740 tors. eta vs tors. theta energy: -100.685 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: 7 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -1137.208825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.208825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.608825 (E_RNA) where: Base-Base interactions energy: -678.395 where: short stacking energy: -294.505 Base-Backbone interact. energy: -1.015 local terms energy: -301.198540 where: bonds (distance) C4'-P energy: -55.379 bonds (distance) P-C4' energy: -55.126 flat angles C4'-P-C4' energy: -69.586 flat angles P-C4'-P energy: -44.641 tors. eta vs tors. theta energy: -76.467 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: 6 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -993.835559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.835559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.035559 (E_RNA) where: Base-Base interactions energy: -554.116 where: short stacking energy: -250.101 Base-Backbone interact. energy: -0.762 local terms energy: -284.156778 where: bonds (distance) C4'-P energy: -55.021 bonds (distance) P-C4' energy: -65.678 flat angles C4'-P-C4' energy: -65.173 flat angles P-C4'-P energy: -35.314 tors. eta vs tors. theta energy: -62.971 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: 10 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -965.230891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.230891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.430891 (E_RNA) where: Base-Base interactions energy: -554.415 where: short stacking energy: -242.336 Base-Backbone interact. energy: 0.763 local terms energy: -256.779734 where: bonds (distance) C4'-P energy: -48.889 bonds (distance) P-C4' energy: -53.061 flat angles C4'-P-C4' energy: -56.062 flat angles P-C4'-P energy: -38.572 tors. eta vs tors. theta energy: -60.196 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: 8 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -935.585719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.585719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.985719 (E_RNA) where: Base-Base interactions energy: -506.312 where: short stacking energy: -229.453 Base-Backbone interact. energy: 0.485 local terms energy: -273.159174 where: bonds (distance) C4'-P energy: -55.741 bonds (distance) P-C4' energy: -71.916 flat angles C4'-P-C4' energy: -60.266 flat angles P-C4'-P energy: -44.446 tors. eta vs tors. theta energy: -40.791 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: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -911.030265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.030265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.030265 (E_RNA) where: Base-Base interactions energy: -497.706 where: short stacking energy: -207.595 Base-Backbone interact. energy: -1.638 local terms energy: -258.686185 where: bonds (distance) C4'-P energy: -66.929 bonds (distance) P-C4' energy: -49.776 flat angles C4'-P-C4' energy: -55.608 flat angles P-C4'-P energy: -34.348 tors. eta vs tors. theta energy: -52.025 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: 1, replica: 5 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1423.255260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.255260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.855260 (E_RNA) where: Base-Base interactions energy: -874.745 where: short stacking energy: -369.138 Base-Backbone interact. energy: -2.067 local terms energy: -388.043342 where: bonds (distance) C4'-P energy: -67.530 bonds (distance) P-C4' energy: -71.319 flat angles C4'-P-C4' energy: -74.967 flat angles P-C4'-P energy: -54.084 tors. eta vs tors. theta energy: -120.143 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: 2, replica: 4 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -1389.197340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.197340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.797340 (E_RNA) where: Base-Base interactions energy: -843.455 where: short stacking energy: -345.829 Base-Backbone interact. energy: -0.193 local terms energy: -387.149152 where: bonds (distance) C4'-P energy: -65.213 bonds (distance) P-C4' energy: -76.484 flat angles C4'-P-C4' energy: -77.911 flat angles P-C4'-P energy: -63.911 tors. eta vs tors. theta energy: -103.630 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: 3, replica: 3 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -1354.647532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.647532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.047532 (E_RNA) where: Base-Base interactions energy: -844.781 where: short stacking energy: -326.505 Base-Backbone interact. energy: -4.787 local terms energy: -348.479219 where: bonds (distance) C4'-P energy: -70.503 bonds (distance) P-C4' energy: -57.666 flat angles C4'-P-C4' energy: -72.044 flat angles P-C4'-P energy: -58.225 tors. eta vs tors. theta energy: -90.041 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: 244 Temperature: 1.050000 Total energy: -1252.407616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.407616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.407616 (E_RNA) where: Base-Base interactions energy: -750.519 where: short stacking energy: -321.267 Base-Backbone interact. energy: 0.155 local terms energy: -349.042976 where: bonds (distance) C4'-P energy: -59.105 bonds (distance) P-C4' energy: -66.031 flat angles C4'-P-C4' energy: -72.426 flat angles P-C4'-P energy: -50.021 tors. eta vs tors. theta energy: -101.459 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: 2 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -1277.098351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.098351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.698351 (E_RNA) where: Base-Base interactions energy: -767.289 where: short stacking energy: -341.885 Base-Backbone interact. energy: -0.986 local terms energy: -350.423289 where: bonds (distance) C4'-P energy: -50.910 bonds (distance) P-C4' energy: -63.613 flat angles C4'-P-C4' energy: -78.317 flat angles P-C4'-P energy: -53.301 tors. eta vs tors. theta energy: -104.283 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: 7 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -1113.472531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.472531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.872531 (E_RNA) where: Base-Base interactions energy: -648.020 where: short stacking energy: -275.738 Base-Backbone interact. energy: -0.845 local terms energy: -308.007200 where: bonds (distance) C4'-P energy: -57.215 bonds (distance) P-C4' energy: -67.548 flat angles C4'-P-C4' energy: -66.013 flat angles P-C4'-P energy: -51.886 tors. eta vs tors. theta energy: -65.345 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: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -999.655833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.655833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.655833 (E_RNA) where: Base-Base interactions energy: -568.225 where: short stacking energy: -235.570 Base-Backbone interact. energy: 0.202 local terms energy: -278.632968 where: bonds (distance) C4'-P energy: -59.162 bonds (distance) P-C4' energy: -56.685 flat angles C4'-P-C4' energy: -64.493 flat angles P-C4'-P energy: -44.536 tors. eta vs tors. theta energy: -53.757 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: 6 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -983.342794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.342794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.742794 (E_RNA) where: Base-Base interactions energy: -555.640 where: short stacking energy: -236.275 Base-Backbone interact. energy: -1.988 local terms energy: -269.114537 where: bonds (distance) C4'-P energy: -65.572 bonds (distance) P-C4' energy: -49.638 flat angles C4'-P-C4' energy: -51.400 flat angles P-C4'-P energy: -39.593 tors. eta vs tors. theta energy: -62.912 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: 244 Temperature: 1.300000 Total energy: -934.007471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.007471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.807471 (E_RNA) where: Base-Base interactions energy: -522.105 where: short stacking energy: -216.819 Base-Backbone interact. energy: -0.238 local terms energy: -260.464235 where: bonds (distance) C4'-P energy: -48.227 bonds (distance) P-C4' energy: -54.294 flat angles C4'-P-C4' energy: -60.246 flat angles P-C4'-P energy: -46.199 tors. eta vs tors. theta energy: -51.499 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: 10, replica: 8 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -925.251026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.251026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.451026 (E_RNA) where: Base-Base interactions energy: -496.169 where: short stacking energy: -207.297 Base-Backbone interact. energy: -1.120 local terms energy: -273.162192 where: bonds (distance) C4'-P energy: -57.187 bonds (distance) P-C4' energy: -61.617 flat angles C4'-P-C4' energy: -64.208 flat angles P-C4'-P energy: -44.567 tors. eta vs tors. theta energy: -45.584 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: 245 Temperature: 0.900000 Total energy: -1419.796828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.796828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.396828 (E_RNA) where: Base-Base interactions energy: -879.364 where: short stacking energy: -370.129 Base-Backbone interact. energy: -0.526 local terms energy: -381.507152 where: bonds (distance) C4'-P energy: -69.325 bonds (distance) P-C4' energy: -64.252 flat angles C4'-P-C4' energy: -82.555 flat angles P-C4'-P energy: -52.734 tors. eta vs tors. theta energy: -112.640 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: 2, replica: 3 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -1361.951719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.951719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.551719 (E_RNA) where: Base-Base interactions energy: -838.403 where: short stacking energy: -333.979 Base-Backbone interact. energy: -4.426 local terms energy: -360.721920 where: bonds (distance) C4'-P energy: -71.123 bonds (distance) P-C4' energy: -75.101 flat angles C4'-P-C4' energy: -65.197 flat angles P-C4'-P energy: -50.878 tors. eta vs tors. theta energy: -98.422 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: 3, replica: 4 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -1347.739003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.739003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.339003 (E_RNA) where: Base-Base interactions energy: -842.736 where: short stacking energy: -358.668 Base-Backbone interact. energy: 0.213 local terms energy: -346.815564 where: bonds (distance) C4'-P energy: -68.159 bonds (distance) P-C4' energy: -53.514 flat angles C4'-P-C4' energy: -71.047 flat angles P-C4'-P energy: -48.640 tors. eta vs tors. theta energy: -105.456 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: 2 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -1257.148954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.148954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.748954 (E_RNA) where: Base-Base interactions energy: -753.220 where: short stacking energy: -332.115 Base-Backbone interact. energy: 0.504 local terms energy: -346.032727 where: bonds (distance) C4'-P energy: -60.326 bonds (distance) P-C4' energy: -61.800 flat angles C4'-P-C4' energy: -79.506 flat angles P-C4'-P energy: -46.805 tors. eta vs tors. theta energy: -97.596 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: 245 Temperature: 1.100000 Total energy: -1264.478445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.478445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.078445 (E_RNA) where: Base-Base interactions energy: -762.843 where: short stacking energy: -331.335 Base-Backbone interact. energy: -0.710 local terms energy: -342.525706 where: bonds (distance) C4'-P energy: -61.024 bonds (distance) P-C4' energy: -62.505 flat angles C4'-P-C4' energy: -72.203 flat angles P-C4'-P energy: -47.657 tors. eta vs tors. theta energy: -99.136 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: 7 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -1132.448960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.448960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.648960 (E_RNA) where: Base-Base interactions energy: -676.976 where: short stacking energy: -270.583 Base-Backbone interact. energy: 0.797 local terms energy: -301.470130 where: bonds (distance) C4'-P energy: -57.072 bonds (distance) P-C4' energy: -64.346 flat angles C4'-P-C4' energy: -70.486 flat angles P-C4'-P energy: -37.280 tors. eta vs tors. theta energy: -72.286 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: 10 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -1009.152401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.152401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.352401 (E_RNA) where: Base-Base interactions energy: -583.905 where: short stacking energy: -261.925 Base-Backbone interact. energy: -0.570 local terms energy: -269.877143 where: bonds (distance) C4'-P energy: -50.349 bonds (distance) P-C4' energy: -60.529 flat angles C4'-P-C4' energy: -60.438 flat angles P-C4'-P energy: -32.161 tors. eta vs tors. theta energy: -66.401 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: 9 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -931.430096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.430096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.230096 (E_RNA) where: Base-Base interactions energy: -510.843 where: short stacking energy: -221.631 Base-Backbone interact. energy: -1.109 local terms energy: -268.278208 where: bonds (distance) C4'-P energy: -44.696 bonds (distance) P-C4' energy: -63.501 flat angles C4'-P-C4' energy: -66.009 flat angles P-C4'-P energy: -40.089 tors. eta vs tors. theta energy: -53.983 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: 6 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -972.965875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.965875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.165875 (E_RNA) where: Base-Base interactions energy: -549.770 where: short stacking energy: -230.773 Base-Backbone interact. energy: -1.662 local terms energy: -266.734098 where: bonds (distance) C4'-P energy: -54.256 bonds (distance) P-C4' energy: -53.395 flat angles C4'-P-C4' energy: -63.692 flat angles P-C4'-P energy: -40.226 tors. eta vs tors. theta energy: -55.166 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: 8 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -915.760748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.760748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.560748 (E_RNA) where: Base-Base interactions energy: -519.634 where: short stacking energy: -219.731 Base-Backbone interact. energy: 2.249 local terms energy: -247.175830 where: bonds (distance) C4'-P energy: -66.678 bonds (distance) P-C4' energy: -39.553 flat angles C4'-P-C4' energy: -54.349 flat angles P-C4'-P energy: -36.222 tors. eta vs tors. theta energy: -50.373 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: 1, replica: 5 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1429.564748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.564748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.164748 (E_RNA) where: Base-Base interactions energy: -886.427 where: short stacking energy: -368.819 Base-Backbone interact. energy: -0.923 local terms energy: -383.814393 where: bonds (distance) C4'-P energy: -69.639 bonds (distance) P-C4' energy: -67.053 flat angles C4'-P-C4' energy: -78.785 flat angles P-C4'-P energy: -54.882 tors. eta vs tors. theta energy: -113.456 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: 2, replica: 3 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -1377.957045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.957045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.557045 (E_RNA) where: Base-Base interactions energy: -858.869 where: short stacking energy: -340.741 Base-Backbone interact. energy: -3.293 local terms energy: -357.395319 where: bonds (distance) C4'-P energy: -64.377 bonds (distance) P-C4' energy: -66.524 flat angles C4'-P-C4' energy: -71.715 flat angles P-C4'-P energy: -52.193 tors. eta vs tors. theta energy: -102.587 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: 3, replica: 4 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -1351.190629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.190629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.590629 (E_RNA) where: Base-Base interactions energy: -834.091 where: short stacking energy: -342.130 Base-Backbone interact. energy: -1.320 local terms energy: -359.179248 where: bonds (distance) C4'-P energy: -67.820 bonds (distance) P-C4' energy: -58.640 flat angles C4'-P-C4' energy: -75.313 flat angles P-C4'-P energy: -49.335 tors. eta vs tors. theta energy: -108.071 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -1257.909894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.909894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.309894 (E_RNA) where: Base-Base interactions energy: -745.628 where: short stacking energy: -335.354 Base-Backbone interact. energy: -0.768 local terms energy: -354.913854 where: bonds (distance) C4'-P energy: -56.278 bonds (distance) P-C4' energy: -71.031 flat angles C4'-P-C4' energy: -79.205 flat angles P-C4'-P energy: -54.864 tors. eta vs tors. theta energy: -93.536 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: 246 Temperature: 1.100000 Total energy: -1275.889513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.889513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.289513 (E_RNA) where: Base-Base interactions energy: -773.584 where: short stacking energy: -332.924 Base-Backbone interact. energy: -0.123 local terms energy: -345.583019 where: bonds (distance) C4'-P energy: -59.300 bonds (distance) P-C4' energy: -54.874 flat angles C4'-P-C4' energy: -80.659 flat angles P-C4'-P energy: -54.834 tors. eta vs tors. theta energy: -95.915 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: 7 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -1132.381041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.381041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.581041 (E_RNA) where: Base-Base interactions energy: -681.945 where: short stacking energy: -269.033 Base-Backbone interact. energy: 1.961 local terms energy: -297.596479 where: bonds (distance) C4'-P energy: -56.223 bonds (distance) P-C4' energy: -55.558 flat angles C4'-P-C4' energy: -63.763 flat angles P-C4'-P energy: -43.174 tors. eta vs tors. theta energy: -78.879 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: 10 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -992.797209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.797209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.197209 (E_RNA) where: Base-Base interactions energy: -563.251 where: short stacking energy: -232.135 Base-Backbone interact. energy: 0.455 local terms energy: -273.401971 where: bonds (distance) C4'-P energy: -64.318 bonds (distance) P-C4' energy: -62.534 flat angles C4'-P-C4' energy: -49.674 flat angles P-C4'-P energy: -31.407 tors. eta vs tors. theta energy: -65.468 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: 246 Temperature: 1.250000 Total energy: -934.343827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.343827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.543827 (E_RNA) where: Base-Base interactions energy: -522.035 where: short stacking energy: -220.000 Base-Backbone interact. energy: -1.093 local terms energy: -256.416048 where: bonds (distance) C4'-P energy: -42.097 bonds (distance) P-C4' energy: -57.837 flat angles C4'-P-C4' energy: -67.881 flat angles P-C4'-P energy: -38.187 tors. eta vs tors. theta energy: -50.414 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: 6 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -971.653510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.653510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.053510 (E_RNA) where: Base-Base interactions energy: -557.015 where: short stacking energy: -237.122 Base-Backbone interact. energy: -0.783 local terms energy: -257.255148 where: bonds (distance) C4'-P energy: -47.849 bonds (distance) P-C4' energy: -52.878 flat angles C4'-P-C4' energy: -58.818 flat angles P-C4'-P energy: -32.702 tors. eta vs tors. theta energy: -65.008 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: 8 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -903.127003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.127003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.927003 (E_RNA) where: Base-Base interactions energy: -497.305 where: short stacking energy: -224.402 Base-Backbone interact. energy: -0.269 local terms energy: -254.352740 where: bonds (distance) C4'-P energy: -61.148 bonds (distance) P-C4' energy: -51.072 flat angles C4'-P-C4' energy: -58.355 flat angles P-C4'-P energy: -38.149 tors. eta vs tors. theta energy: -45.628 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: 1, replica: 5 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1430.749539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.749539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.349539 (E_RNA) where: Base-Base interactions energy: -884.787 where: short stacking energy: -360.123 Base-Backbone interact. energy: -0.476 local terms energy: -387.086071 where: bonds (distance) C4'-P energy: -65.609 bonds (distance) P-C4' energy: -65.547 flat angles C4'-P-C4' energy: -79.836 flat angles P-C4'-P energy: -55.750 tors. eta vs tors. theta energy: -120.344 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: 2, replica: 3 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -1377.125803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.125803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.725803 (E_RNA) where: Base-Base interactions energy: -859.312 where: short stacking energy: -351.522 Base-Backbone interact. energy: -2.690 local terms energy: -356.722977 where: bonds (distance) C4'-P energy: -67.205 bonds (distance) P-C4' energy: -60.934 flat angles C4'-P-C4' energy: -73.499 flat angles P-C4'-P energy: -51.775 tors. eta vs tors. theta energy: -103.311 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: 3, replica: 4 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -1364.278569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.278569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.478569 (E_RNA) where: Base-Base interactions energy: -825.670 where: short stacking energy: -346.937 Base-Backbone interact. energy: 0.178 local terms energy: -383.986558 where: bonds (distance) C4'-P energy: -75.173 bonds (distance) P-C4' energy: -64.830 flat angles C4'-P-C4' energy: -83.129 flat angles P-C4'-P energy: -46.117 tors. eta vs tors. theta energy: -114.737 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: 247 Temperature: 1.050000 Total energy: -1233.316592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.316592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.916592 (E_RNA) where: Base-Base interactions energy: -746.298 where: short stacking energy: -311.373 Base-Backbone interact. energy: -0.533 local terms energy: -328.086030 where: bonds (distance) C4'-P energy: -66.177 bonds (distance) P-C4' energy: -53.338 flat angles C4'-P-C4' energy: -74.890 flat angles P-C4'-P energy: -41.601 tors. eta vs tors. theta energy: -92.080 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: 247 Temperature: 1.100000 Total energy: -1227.211898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.211898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.811898 (E_RNA) where: Base-Base interactions energy: -739.469 where: short stacking energy: -321.466 Base-Backbone interact. energy: -3.562 local terms energy: -325.780981 where: bonds (distance) C4'-P energy: -66.154 bonds (distance) P-C4' energy: -54.230 flat angles C4'-P-C4' energy: -70.167 flat angles P-C4'-P energy: -42.385 tors. eta vs tors. theta energy: -92.844 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: 7 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -1163.710905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.710905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.110905 (E_RNA) where: Base-Base interactions energy: -673.487 where: short stacking energy: -286.356 Base-Backbone interact. energy: -2.972 local terms energy: -330.651139 where: bonds (distance) C4'-P energy: -57.299 bonds (distance) P-C4' energy: -65.776 flat angles C4'-P-C4' energy: -66.500 flat angles P-C4'-P energy: -52.391 tors. eta vs tors. theta energy: -88.685 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: 10 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -975.732391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.732391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.532391 (E_RNA) where: Base-Base interactions energy: -555.579 where: short stacking energy: -249.642 Base-Backbone interact. energy: -1.298 local terms energy: -267.655000 where: bonds (distance) C4'-P energy: -59.317 bonds (distance) P-C4' energy: -54.978 flat angles C4'-P-C4' energy: -62.469 flat angles P-C4'-P energy: -33.619 tors. eta vs tors. theta energy: -57.272 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: 6 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -1017.671732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.671732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.871732 (E_RNA) where: Base-Base interactions energy: -568.651 where: short stacking energy: -237.350 Base-Backbone interact. energy: -0.549 local terms energy: -293.672578 where: bonds (distance) C4'-P energy: -57.567 bonds (distance) P-C4' energy: -58.213 flat angles C4'-P-C4' energy: -70.564 flat angles P-C4'-P energy: -37.100 tors. eta vs tors. theta energy: -70.229 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: 9 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -897.921482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.921482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.321482 (E_RNA) where: Base-Base interactions energy: -506.440 where: short stacking energy: -209.267 Base-Backbone interact. energy: 0.735 local terms energy: -235.616831 where: bonds (distance) C4'-P energy: -48.352 bonds (distance) P-C4' energy: -57.814 flat angles C4'-P-C4' energy: -56.027 flat angles P-C4'-P energy: -34.487 tors. eta vs tors. theta energy: -38.937 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: 8 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -904.674216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.674216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.874216 (E_RNA) where: Base-Base interactions energy: -499.043 where: short stacking energy: -220.836 Base-Backbone interact. energy: 0.394 local terms energy: -251.225876 where: bonds (distance) C4'-P energy: -52.104 bonds (distance) P-C4' energy: -57.141 flat angles C4'-P-C4' energy: -57.954 flat angles P-C4'-P energy: -39.952 tors. eta vs tors. theta energy: -44.074 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: 248 Temperature: 0.900000 Total energy: -1436.742496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.742496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.142496 (E_RNA) where: Base-Base interactions energy: -885.106 where: short stacking energy: -377.243 Base-Backbone interact. energy: -0.555 local terms energy: -394.481757 where: bonds (distance) C4'-P energy: -80.501 bonds (distance) P-C4' energy: -72.331 flat angles C4'-P-C4' energy: -78.825 flat angles P-C4'-P energy: -53.892 tors. eta vs tors. theta energy: -108.933 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: 2, replica: 3 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -1362.797685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.797685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.997685 (E_RNA) where: Base-Base interactions energy: -847.901 where: short stacking energy: -332.723 Base-Backbone interact. energy: -2.794 local terms energy: -357.302858 where: bonds (distance) C4'-P energy: -62.159 bonds (distance) P-C4' energy: -69.520 flat angles C4'-P-C4' energy: -77.122 flat angles P-C4'-P energy: -48.020 tors. eta vs tors. theta energy: -100.481 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: 4 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -1373.088489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.088489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.688489 (E_RNA) where: Base-Base interactions energy: -848.594 where: short stacking energy: -349.502 Base-Backbone interact. energy: -0.659 local terms energy: -365.435188 where: bonds (distance) C4'-P energy: -62.798 bonds (distance) P-C4' energy: -67.962 flat angles C4'-P-C4' energy: -74.199 flat angles P-C4'-P energy: -56.311 tors. eta vs tors. theta energy: -104.165 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: 2 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -1253.853767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.853767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.053767 (E_RNA) where: Base-Base interactions energy: -754.420 where: short stacking energy: -324.957 Base-Backbone interact. energy: -0.290 local terms energy: -344.343834 where: bonds (distance) C4'-P energy: -63.612 bonds (distance) P-C4' energy: -56.978 flat angles C4'-P-C4' energy: -73.872 flat angles P-C4'-P energy: -43.779 tors. eta vs tors. theta energy: -106.103 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: 248 Temperature: 1.100000 Total energy: -1205.321741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.321741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.921741 (E_RNA) where: Base-Base interactions energy: -729.027 where: short stacking energy: -299.104 Base-Backbone interact. energy: 1.281 local terms energy: -319.175934 where: bonds (distance) C4'-P energy: -53.985 bonds (distance) P-C4' energy: -61.033 flat angles C4'-P-C4' energy: -65.687 flat angles P-C4'-P energy: -52.578 tors. eta vs tors. theta energy: -85.894 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: 7 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -1174.913771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.913771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.313771 (E_RNA) where: Base-Base interactions energy: -705.299 where: short stacking energy: -324.005 Base-Backbone interact. energy: -1.909 local terms energy: -311.105120 where: bonds (distance) C4'-P energy: -58.914 bonds (distance) P-C4' energy: -56.489 flat angles C4'-P-C4' energy: -74.306 flat angles P-C4'-P energy: -28.544 tors. eta vs tors. theta energy: -92.851 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: 10 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -1024.861181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.861181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.261181 (E_RNA) where: Base-Base interactions energy: -576.462 where: short stacking energy: -245.579 Base-Backbone interact. energy: 0.582 local terms energy: -292.381337 where: bonds (distance) C4'-P energy: -55.702 bonds (distance) P-C4' energy: -60.511 flat angles C4'-P-C4' energy: -60.092 flat angles P-C4'-P energy: -49.538 tors. eta vs tors. theta energy: -66.540 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: 6 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -986.592560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.592560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.192560 (E_RNA) where: Base-Base interactions energy: -553.020 where: short stacking energy: -233.020 Base-Backbone interact. energy: -1.373 local terms energy: -273.799655 where: bonds (distance) C4'-P energy: -48.877 bonds (distance) P-C4' energy: -45.328 flat angles C4'-P-C4' energy: -69.984 flat angles P-C4'-P energy: -50.335 tors. eta vs tors. theta energy: -59.276 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: 9, replica: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -935.030078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.030078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.430078 (E_RNA) where: Base-Base interactions energy: -526.079 where: short stacking energy: -221.284 Base-Backbone interact. energy: 1.758 local terms energy: -254.109073 where: bonds (distance) C4'-P energy: -62.697 bonds (distance) P-C4' energy: -57.330 flat angles C4'-P-C4' energy: -50.675 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -57.874 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: 9 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -887.567837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.567837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.167837 (E_RNA) where: Base-Base interactions energy: -505.967 where: short stacking energy: -214.768 Base-Backbone interact. energy: 1.735 local terms energy: -224.935566 where: bonds (distance) C4'-P energy: -38.427 bonds (distance) P-C4' energy: -32.766 flat angles C4'-P-C4' energy: -63.311 flat angles P-C4'-P energy: -38.539 tors. eta vs tors. theta energy: -51.893 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: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1420.693672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.693672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.093672 (E_RNA) where: Base-Base interactions energy: -886.886 where: short stacking energy: -363.575 Base-Backbone interact. energy: -1.283 local terms energy: -375.924752 where: bonds (distance) C4'-P energy: -67.822 bonds (distance) P-C4' energy: -71.464 flat angles C4'-P-C4' energy: -67.979 flat angles P-C4'-P energy: -56.506 tors. eta vs tors. theta energy: -112.153 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: 2, replica: 4 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -1391.678329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.678329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.078329 (E_RNA) where: Base-Base interactions energy: -870.307 where: short stacking energy: -349.658 Base-Backbone interact. energy: -1.776 local terms energy: -362.995488 where: bonds (distance) C4'-P energy: -59.665 bonds (distance) P-C4' energy: -58.529 flat angles C4'-P-C4' energy: -80.692 flat angles P-C4'-P energy: -52.809 tors. eta vs tors. theta energy: -111.301 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: 3 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -1351.469999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.469999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.869999 (E_RNA) where: Base-Base interactions energy: -836.309 where: short stacking energy: -347.467 Base-Backbone interact. energy: -2.887 local terms energy: -355.673619 where: bonds (distance) C4'-P energy: -71.073 bonds (distance) P-C4' energy: -49.641 flat angles C4'-P-C4' energy: -76.553 flat angles P-C4'-P energy: -48.519 tors. eta vs tors. theta energy: -109.887 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -1275.329613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.329613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.929613 (E_RNA) where: Base-Base interactions energy: -778.287 where: short stacking energy: -341.107 Base-Backbone interact. energy: -0.581 local terms energy: -338.061527 where: bonds (distance) C4'-P energy: -66.390 bonds (distance) P-C4' energy: -51.050 flat angles C4'-P-C4' energy: -70.149 flat angles P-C4'-P energy: -42.325 tors. eta vs tors. theta energy: -108.147 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: 249 Temperature: 1.100000 Total energy: -1238.078394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.078394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.478394 (E_RNA) where: Base-Base interactions energy: -758.663 where: short stacking energy: -304.504 Base-Backbone interact. energy: -2.069 local terms energy: -329.746958 where: bonds (distance) C4'-P energy: -56.713 bonds (distance) P-C4' energy: -61.503 flat angles C4'-P-C4' energy: -68.892 flat angles P-C4'-P energy: -45.912 tors. eta vs tors. theta energy: -96.727 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: 7 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -1149.148414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.148414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.748414 (E_RNA) where: Base-Base interactions energy: -679.772 where: short stacking energy: -281.757 Base-Backbone interact. energy: -1.344 local terms energy: -309.632269 where: bonds (distance) C4'-P energy: -60.035 bonds (distance) P-C4' energy: -65.949 flat angles C4'-P-C4' energy: -64.546 flat angles P-C4'-P energy: -40.143 tors. eta vs tors. theta energy: -78.959 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: 10 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -1031.978522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.978522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.178522 (E_RNA) where: Base-Base interactions energy: -579.773 where: short stacking energy: -257.122 Base-Backbone interact. energy: -0.802 local terms energy: -296.602978 where: bonds (distance) C4'-P energy: -48.831 bonds (distance) P-C4' energy: -69.597 flat angles C4'-P-C4' energy: -64.597 flat angles P-C4'-P energy: -50.374 tors. eta vs tors. theta energy: -63.204 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: 6 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -991.626245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.626245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.826245 (E_RNA) where: Base-Base interactions energy: -570.828 where: short stacking energy: -241.537 Base-Backbone interact. energy: 1.475 local terms energy: -267.473477 where: bonds (distance) C4'-P energy: -37.817 bonds (distance) P-C4' energy: -59.665 flat angles C4'-P-C4' energy: -61.167 flat angles P-C4'-P energy: -40.689 tors. eta vs tors. theta energy: -68.135 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: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -943.663069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.663069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.863069 (E_RNA) where: Base-Base interactions energy: -506.639 where: short stacking energy: -225.744 Base-Backbone interact. energy: -0.591 local terms energy: -281.633015 where: bonds (distance) C4'-P energy: -58.455 bonds (distance) P-C4' energy: -55.656 flat angles C4'-P-C4' energy: -72.315 flat angles P-C4'-P energy: -45.816 tors. eta vs tors. theta energy: -49.390 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: 249 Temperature: 1.350000 Total energy: -908.698852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.698852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.498852 (E_RNA) where: Base-Base interactions energy: -493.667 where: short stacking energy: -202.168 Base-Backbone interact. energy: 0.415 local terms energy: -264.246993 where: bonds (distance) C4'-P energy: -54.829 bonds (distance) P-C4' energy: -55.608 flat angles C4'-P-C4' energy: -67.975 flat angles P-C4'-P energy: -36.040 tors. eta vs tors. theta energy: -49.795 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: 1, replica: 4 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1407.732877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.732877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.332877 (E_RNA) where: Base-Base interactions energy: -874.645 where: short stacking energy: -363.578 Base-Backbone interact. energy: -1.576 local terms energy: -373.111906 where: bonds (distance) C4'-P energy: -62.996 bonds (distance) P-C4' energy: -61.713 flat angles C4'-P-C4' energy: -78.696 flat angles P-C4'-P energy: -56.745 tors. eta vs tors. theta energy: -112.962 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: 2, replica: 5 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -1402.451750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.451750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.851750 (E_RNA) where: Base-Base interactions energy: -881.644 where: short stacking energy: -381.126 Base-Backbone interact. energy: -1.425 local terms energy: -362.783036 where: bonds (distance) C4'-P energy: -66.446 bonds (distance) P-C4' energy: -67.561 flat angles C4'-P-C4' energy: -73.663 flat angles P-C4'-P energy: -41.993 tors. eta vs tors. theta energy: -113.120 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: 3 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -1345.313874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.313874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.913874 (E_RNA) where: Base-Base interactions energy: -843.040 where: short stacking energy: -342.131 Base-Backbone interact. energy: -3.336 local terms energy: -340.537854 where: bonds (distance) C4'-P energy: -53.752 bonds (distance) P-C4' energy: -64.646 flat angles C4'-P-C4' energy: -74.117 flat angles P-C4'-P energy: -52.644 tors. eta vs tors. theta energy: -95.379 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: 2 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -1268.012474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.012474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.012474 (E_RNA) where: Base-Base interactions energy: -784.418 where: short stacking energy: -334.405 Base-Backbone interact. energy: 0.233 local terms energy: -330.826851 where: bonds (distance) C4'-P energy: -61.387 bonds (distance) P-C4' energy: -49.887 flat angles C4'-P-C4' energy: -68.697 flat angles P-C4'-P energy: -52.553 tors. eta vs tors. theta energy: -98.303 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: 250 Temperature: 1.100000 Total energy: -1261.553201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.553201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.153201 (E_RNA) where: Base-Base interactions energy: -761.023 where: short stacking energy: -316.165 Base-Backbone interact. energy: 0.372 local terms energy: -342.502549 where: bonds (distance) C4'-P energy: -57.114 bonds (distance) P-C4' energy: -71.101 flat angles C4'-P-C4' energy: -72.900 flat angles P-C4'-P energy: -48.167 tors. eta vs tors. theta energy: -93.221 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: 7 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -1140.752929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.752929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.552929 (E_RNA) where: Base-Base interactions energy: -654.640 where: short stacking energy: -286.897 Base-Backbone interact. energy: 0.538 local terms energy: -335.451874 where: bonds (distance) C4'-P energy: -64.269 bonds (distance) P-C4' energy: -67.860 flat angles C4'-P-C4' energy: -67.884 flat angles P-C4'-P energy: -48.696 tors. eta vs tors. theta energy: -86.743 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: 250 Temperature: 1.200000 Total energy: -1022.487456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.487456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.687456 (E_RNA) where: Base-Base interactions energy: -590.227 where: short stacking energy: -250.164 Base-Backbone interact. energy: -2.296 local terms energy: -275.164562 where: bonds (distance) C4'-P energy: -47.384 bonds (distance) P-C4' energy: -58.109 flat angles C4'-P-C4' energy: -70.214 flat angles P-C4'-P energy: -32.198 tors. eta vs tors. theta energy: -67.259 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: 10 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -992.566065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.566065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.366065 (E_RNA) where: Base-Base interactions energy: -557.877 where: short stacking energy: -245.971 Base-Backbone interact. energy: -0.916 local terms energy: -282.572820 where: bonds (distance) C4'-P energy: -54.026 bonds (distance) P-C4' energy: -57.065 flat angles C4'-P-C4' energy: -62.937 flat angles P-C4'-P energy: -43.200 tors. eta vs tors. theta energy: -65.346 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: 9 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -935.555364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.555364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.955364 (E_RNA) where: Base-Base interactions energy: -549.457 where: short stacking energy: -233.794 Base-Backbone interact. energy: -0.173 local terms energy: -229.324993 where: bonds (distance) C4'-P energy: -57.001 bonds (distance) P-C4' energy: -45.344 flat angles C4'-P-C4' energy: -51.863 flat angles P-C4'-P energy: -31.170 tors. eta vs tors. theta energy: -43.948 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: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -908.630333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.630333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.630333 (E_RNA) where: Base-Base interactions energy: -488.149 where: short stacking energy: -207.806 Base-Backbone interact. energy: -2.277 local terms energy: -265.203870 where: bonds (distance) C4'-P energy: -48.593 bonds (distance) P-C4' energy: -57.051 flat angles C4'-P-C4' energy: -64.194 flat angles P-C4'-P energy: -44.664 tors. eta vs tors. theta energy: -50.701 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: 1, replica: 4 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1426.289664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.289664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.889664 (E_RNA) where: Base-Base interactions energy: -880.233 where: short stacking energy: -359.684 Base-Backbone interact. energy: -0.797 local terms energy: -386.859744 where: bonds (distance) C4'-P energy: -67.135 bonds (distance) P-C4' energy: -68.976 flat angles C4'-P-C4' energy: -78.480 flat angles P-C4'-P energy: -60.610 tors. eta vs tors. theta energy: -111.658 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: 2, replica: 5 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -1388.498881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.498881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.898881 (E_RNA) where: Base-Base interactions energy: -863.323 where: short stacking energy: -361.205 Base-Backbone interact. energy: 0.914 local terms energy: -369.490082 where: bonds (distance) C4'-P energy: -63.080 bonds (distance) P-C4' energy: -64.842 flat angles C4'-P-C4' energy: -82.581 flat angles P-C4'-P energy: -55.050 tors. eta vs tors. theta energy: -103.937 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: 3 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -1342.480888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.480888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.080888 (E_RNA) where: Base-Base interactions energy: -840.117 where: short stacking energy: -337.745 Base-Backbone interact. energy: -3.035 local terms energy: -340.928299 where: bonds (distance) C4'-P energy: -60.668 bonds (distance) P-C4' energy: -53.835 flat angles C4'-P-C4' energy: -75.512 flat angles P-C4'-P energy: -48.662 tors. eta vs tors. theta energy: -102.251 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: 1 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -1247.713694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.713694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.113694 (E_RNA) where: Base-Base interactions energy: -763.215 where: short stacking energy: -320.214 Base-Backbone interact. energy: -1.889 local terms energy: -326.009237 where: bonds (distance) C4'-P energy: -64.129 bonds (distance) P-C4' energy: -58.158 flat angles C4'-P-C4' energy: -64.477 flat angles P-C4'-P energy: -55.754 tors. eta vs tors. theta energy: -83.491 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: 2 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -1225.394846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.394846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.394846 (E_RNA) where: Base-Base interactions energy: -739.105 where: short stacking energy: -317.656 Base-Backbone interact. energy: -1.315 local terms energy: -331.974143 where: bonds (distance) C4'-P energy: -65.262 bonds (distance) P-C4' energy: -57.474 flat angles C4'-P-C4' energy: -70.078 flat angles P-C4'-P energy: -42.602 tors. eta vs tors. theta energy: -96.559 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: 7 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -1131.217779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.217779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.017779 (E_RNA) where: Base-Base interactions energy: -691.462 where: short stacking energy: -285.450 Base-Backbone interact. energy: 1.413 local terms energy: -289.969159 where: bonds (distance) C4'-P energy: -52.924 bonds (distance) P-C4' energy: -67.561 flat angles C4'-P-C4' energy: -60.787 flat angles P-C4'-P energy: -37.765 tors. eta vs tors. theta energy: -70.932 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: 251 Temperature: 1.200000 Total energy: -1060.267809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.267809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.867809 (E_RNA) where: Base-Base interactions energy: -618.177 where: short stacking energy: -289.477 Base-Backbone interact. energy: -1.118 local terms energy: -291.572771 where: bonds (distance) C4'-P energy: -55.713 bonds (distance) P-C4' energy: -67.380 flat angles C4'-P-C4' energy: -60.621 flat angles P-C4'-P energy: -34.723 tors. eta vs tors. theta energy: -73.136 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: 10 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -987.658419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.658419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.858419 (E_RNA) where: Base-Base interactions energy: -552.756 where: short stacking energy: -229.027 Base-Backbone interact. energy: 0.194 local terms energy: -280.296961 where: bonds (distance) C4'-P energy: -45.301 bonds (distance) P-C4' energy: -65.103 flat angles C4'-P-C4' energy: -65.598 flat angles P-C4'-P energy: -48.264 tors. eta vs tors. theta energy: -56.030 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: 9 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -933.035244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.035244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.235244 (E_RNA) where: Base-Base interactions energy: -529.524 where: short stacking energy: -218.324 Base-Backbone interact. energy: 3.136 local terms energy: -251.847320 where: bonds (distance) C4'-P energy: -50.657 bonds (distance) P-C4' energy: -62.542 flat angles C4'-P-C4' energy: -53.823 flat angles P-C4'-P energy: -40.690 tors. eta vs tors. theta energy: -44.135 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: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -888.875931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.875931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.075931 (E_RNA) where: Base-Base interactions energy: -519.852 where: short stacking energy: -212.384 Base-Backbone interact. energy: -2.369 local terms energy: -211.854169 where: bonds (distance) C4'-P energy: -36.494 bonds (distance) P-C4' energy: -47.674 flat angles C4'-P-C4' energy: -46.197 flat angles P-C4'-P energy: -32.612 tors. eta vs tors. theta energy: -48.878 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: 4 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1436.646122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.646122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.246122 (E_RNA) where: Base-Base interactions energy: -898.708 where: short stacking energy: -353.974 Base-Backbone interact. energy: -0.980 local terms energy: -378.558113 where: bonds (distance) C4'-P energy: -70.864 bonds (distance) P-C4' energy: -64.659 flat angles C4'-P-C4' energy: -71.417 flat angles P-C4'-P energy: -59.584 tors. eta vs tors. theta energy: -112.034 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: 2, replica: 5 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -1381.979942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.979942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.579942 (E_RNA) where: Base-Base interactions energy: -852.008 where: short stacking energy: -378.689 Base-Backbone interact. energy: -0.920 local terms energy: -370.652742 where: bonds (distance) C4'-P energy: -65.043 bonds (distance) P-C4' energy: -62.777 flat angles C4'-P-C4' energy: -76.112 flat angles P-C4'-P energy: -53.317 tors. eta vs tors. theta energy: -113.405 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: 3, replica: 3 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -1346.602062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.602062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.802062 (E_RNA) where: Base-Base interactions energy: -838.427 where: short stacking energy: -323.824 Base-Backbone interact. energy: -0.049 local terms energy: -353.325991 where: bonds (distance) C4'-P energy: -69.374 bonds (distance) P-C4' energy: -66.147 flat angles C4'-P-C4' energy: -64.113 flat angles P-C4'-P energy: -47.950 tors. eta vs tors. theta energy: -105.742 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: 1 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -1231.031910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.031910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.431910 (E_RNA) where: Base-Base interactions energy: -738.102 where: short stacking energy: -317.181 Base-Backbone interact. energy: -0.620 local terms energy: -335.710193 where: bonds (distance) C4'-P energy: -61.659 bonds (distance) P-C4' energy: -61.376 flat angles C4'-P-C4' energy: -68.128 flat angles P-C4'-P energy: -51.358 tors. eta vs tors. theta energy: -93.189 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: 2 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -1277.996863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.996863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.396863 (E_RNA) where: Base-Base interactions energy: -764.849 where: short stacking energy: -324.809 Base-Backbone interact. energy: -2.483 local terms energy: -354.064688 where: bonds (distance) C4'-P energy: -58.536 bonds (distance) P-C4' energy: -69.948 flat angles C4'-P-C4' energy: -71.128 flat angles P-C4'-P energy: -55.817 tors. eta vs tors. theta energy: -98.635 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: 7 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -1084.255180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.255180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.255180 (E_RNA) where: Base-Base interactions energy: -638.462 where: short stacking energy: -273.606 Base-Backbone interact. energy: 0.433 local terms energy: -293.226036 where: bonds (distance) C4'-P energy: -55.182 bonds (distance) P-C4' energy: -58.326 flat angles C4'-P-C4' energy: -57.797 flat angles P-C4'-P energy: -49.316 tors. eta vs tors. theta energy: -72.605 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: 6 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -1068.641328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.641328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.641328 (E_RNA) where: Base-Base interactions energy: -590.064 where: short stacking energy: -256.649 Base-Backbone interact. energy: 0.756 local terms energy: -326.333453 where: bonds (distance) C4'-P energy: -69.854 bonds (distance) P-C4' energy: -70.944 flat angles C4'-P-C4' energy: -72.532 flat angles P-C4'-P energy: -43.206 tors. eta vs tors. theta energy: -69.798 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: 10 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -954.940909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.940909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.140909 (E_RNA) where: Base-Base interactions energy: -544.916 where: short stacking energy: -239.630 Base-Backbone interact. energy: 0.093 local terms energy: -255.318004 where: bonds (distance) C4'-P energy: -52.952 bonds (distance) P-C4' energy: -51.851 flat angles C4'-P-C4' energy: -52.257 flat angles P-C4'-P energy: -40.790 tors. eta vs tors. theta energy: -57.467 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: 9 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -920.948555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.948555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.948555 (E_RNA) where: Base-Base interactions energy: -519.683 where: short stacking energy: -223.561 Base-Backbone interact. energy: 2.014 local terms energy: -250.279811 where: bonds (distance) C4'-P energy: -55.091 bonds (distance) P-C4' energy: -62.683 flat angles C4'-P-C4' energy: -59.460 flat angles P-C4'-P energy: -32.023 tors. eta vs tors. theta energy: -41.023 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: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -904.584241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.584241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.984241 (E_RNA) where: Base-Base interactions energy: -499.341 where: short stacking energy: -207.279 Base-Backbone interact. energy: -1.677 local terms energy: -246.965663 where: bonds (distance) C4'-P energy: -40.098 bonds (distance) P-C4' energy: -58.831 flat angles C4'-P-C4' energy: -52.694 flat angles P-C4'-P energy: -47.818 tors. eta vs tors. theta energy: -47.525 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: 4 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -1421.473752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.473752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.073752 (E_RNA) where: Base-Base interactions energy: -875.299 where: short stacking energy: -365.203 Base-Backbone interact. energy: -1.450 local terms energy: -386.324563 where: bonds (distance) C4'-P energy: -64.797 bonds (distance) P-C4' energy: -66.898 flat angles C4'-P-C4' energy: -81.487 flat angles P-C4'-P energy: -59.052 tors. eta vs tors. theta energy: -114.090 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: 2, replica: 5 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -1369.858837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.858837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.258837 (E_RNA) where: Base-Base interactions energy: -840.690 where: short stacking energy: -349.493 Base-Backbone interact. energy: -1.044 local terms energy: -371.525077 where: bonds (distance) C4'-P energy: -65.562 bonds (distance) P-C4' energy: -71.605 flat angles C4'-P-C4' energy: -70.500 flat angles P-C4'-P energy: -60.613 tors. eta vs tors. theta energy: -103.244 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: 3 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -1358.113281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.113281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.513281 (E_RNA) where: Base-Base interactions energy: -846.504 where: short stacking energy: -345.324 Base-Backbone interact. energy: -1.119 local terms energy: -353.889561 where: bonds (distance) C4'-P energy: -67.663 bonds (distance) P-C4' energy: -64.083 flat angles C4'-P-C4' energy: -71.342 flat angles P-C4'-P energy: -47.090 tors. eta vs tors. theta energy: -103.711 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -1300.772512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.772512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.372512 (E_RNA) where: Base-Base interactions energy: -791.176 where: short stacking energy: -336.930 Base-Backbone interact. energy: 1.485 local terms energy: -352.682172 where: bonds (distance) C4'-P energy: -62.808 bonds (distance) P-C4' energy: -67.136 flat angles C4'-P-C4' energy: -70.352 flat angles P-C4'-P energy: -48.445 tors. eta vs tors. theta energy: -103.941 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: 253 Temperature: 1.100000 Total energy: -1226.171791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.171791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.771791 (E_RNA) where: Base-Base interactions energy: -751.884 where: short stacking energy: -308.527 Base-Backbone interact. energy: -0.927 local terms energy: -314.961055 where: bonds (distance) C4'-P energy: -55.386 bonds (distance) P-C4' energy: -61.917 flat angles C4'-P-C4' energy: -71.827 flat angles P-C4'-P energy: -39.086 tors. eta vs tors. theta energy: -86.745 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: 7 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -1104.082940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.082940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.082940 (E_RNA) where: Base-Base interactions energy: -644.838 where: short stacking energy: -285.203 Base-Backbone interact. energy: -0.800 local terms energy: -305.445610 where: bonds (distance) C4'-P energy: -58.491 bonds (distance) P-C4' energy: -60.532 flat angles C4'-P-C4' energy: -65.993 flat angles P-C4'-P energy: -38.904 tors. eta vs tors. theta energy: -81.525 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: 6 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -1027.144362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.144362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.544362 (E_RNA) where: Base-Base interactions energy: -590.040 where: short stacking energy: -254.676 Base-Backbone interact. energy: -0.467 local terms energy: -280.037552 where: bonds (distance) C4'-P energy: -44.531 bonds (distance) P-C4' energy: -58.589 flat angles C4'-P-C4' energy: -64.196 flat angles P-C4'-P energy: -40.388 tors. eta vs tors. theta energy: -72.333 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: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -947.088336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.088336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.488336 (E_RNA) where: Base-Base interactions energy: -515.272 where: short stacking energy: -219.108 Base-Backbone interact. energy: 0.457 local terms energy: -275.673548 where: bonds (distance) C4'-P energy: -49.817 bonds (distance) P-C4' energy: -65.856 flat angles C4'-P-C4' energy: -69.117 flat angles P-C4'-P energy: -36.747 tors. eta vs tors. theta energy: -54.138 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: 253 Temperature: 1.300000 Total energy: -922.895002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.895002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.895002 (E_RNA) where: Base-Base interactions energy: -504.053 where: short stacking energy: -216.545 Base-Backbone interact. energy: -2.232 local terms energy: -263.610053 where: bonds (distance) C4'-P energy: -58.445 bonds (distance) P-C4' energy: -56.657 flat angles C4'-P-C4' energy: -64.155 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -56.842 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: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -905.416309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.416309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.416309 (E_RNA) where: Base-Base interactions energy: -505.571 where: short stacking energy: -207.531 Base-Backbone interact. energy: -3.559 local terms energy: -243.285777 where: bonds (distance) C4'-P energy: -45.477 bonds (distance) P-C4' energy: -51.967 flat angles C4'-P-C4' energy: -64.226 flat angles P-C4'-P energy: -37.541 tors. eta vs tors. theta energy: -44.075 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: 1, replica: 4 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1429.618093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.618093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.018093 (E_RNA) where: Base-Base interactions energy: -880.299 where: short stacking energy: -386.613 Base-Backbone interact. energy: -0.459 local terms energy: -392.260220 where: bonds (distance) C4'-P energy: -64.290 bonds (distance) P-C4' energy: -70.559 flat angles C4'-P-C4' energy: -79.847 flat angles P-C4'-P energy: -52.813 tors. eta vs tors. theta energy: -124.751 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: 2, replica: 5 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -1390.894095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.894095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.494095 (E_RNA) where: Base-Base interactions energy: -859.309 where: short stacking energy: -356.325 Base-Backbone interact. energy: 0.411 local terms energy: -373.595847 where: bonds (distance) C4'-P energy: -66.225 bonds (distance) P-C4' energy: -69.872 flat angles C4'-P-C4' energy: -73.677 flat angles P-C4'-P energy: -57.989 tors. eta vs tors. theta energy: -105.833 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: 3, replica: 3 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -1349.392151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.392151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.992151 (E_RNA) where: Base-Base interactions energy: -828.742 where: short stacking energy: -333.338 Base-Backbone interact. energy: -3.254 local terms energy: -358.996672 where: bonds (distance) C4'-P energy: -73.030 bonds (distance) P-C4' energy: -65.575 flat angles C4'-P-C4' energy: -63.501 flat angles P-C4'-P energy: -50.776 tors. eta vs tors. theta energy: -106.115 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: 2 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -1293.087880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.087880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.687880 (E_RNA) where: Base-Base interactions energy: -791.402 where: short stacking energy: -338.797 Base-Backbone interact. energy: 2.412 local terms energy: -345.698405 where: bonds (distance) C4'-P energy: -61.952 bonds (distance) P-C4' energy: -70.219 flat angles C4'-P-C4' energy: -69.243 flat angles P-C4'-P energy: -44.704 tors. eta vs tors. theta energy: -99.581 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: 254 Temperature: 1.100000 Total energy: -1234.323390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.323390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.523390 (E_RNA) where: Base-Base interactions energy: -750.237 where: short stacking energy: -317.790 Base-Backbone interact. energy: -0.420 local terms energy: -328.866411 where: bonds (distance) C4'-P energy: -65.652 bonds (distance) P-C4' energy: -63.995 flat angles C4'-P-C4' energy: -69.903 flat angles P-C4'-P energy: -37.309 tors. eta vs tors. theta energy: -92.008 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: 254 Temperature: 1.150000 Total energy: -1121.008069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.008069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.208069 (E_RNA) where: Base-Base interactions energy: -658.798 where: short stacking energy: -278.813 Base-Backbone interact. energy: -0.930 local terms energy: -306.479760 where: bonds (distance) C4'-P energy: -64.972 bonds (distance) P-C4' energy: -52.451 flat angles C4'-P-C4' energy: -68.924 flat angles P-C4'-P energy: -44.436 tors. eta vs tors. theta energy: -75.697 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: 6 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -1042.277649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.277649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.277649 (E_RNA) where: Base-Base interactions energy: -606.983 where: short stacking energy: -254.011 Base-Backbone interact. energy: 0.446 local terms energy: -282.740684 where: bonds (distance) C4'-P energy: -58.351 bonds (distance) P-C4' energy: -58.026 flat angles C4'-P-C4' energy: -62.344 flat angles P-C4'-P energy: -37.157 tors. eta vs tors. theta energy: -66.862 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: 10 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -958.485405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.485405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.885405 (E_RNA) where: Base-Base interactions energy: -532.913 where: short stacking energy: -238.933 Base-Backbone interact. energy: 3.819 local terms energy: -272.790836 where: bonds (distance) C4'-P energy: -57.529 bonds (distance) P-C4' energy: -55.002 flat angles C4'-P-C4' energy: -62.732 flat angles P-C4'-P energy: -36.893 tors. eta vs tors. theta energy: -60.634 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: 254 Temperature: 1.300000 Total energy: -941.730044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.730044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.130044 (E_RNA) where: Base-Base interactions energy: -515.368 where: short stacking energy: -215.895 Base-Backbone interact. energy: -0.687 local terms energy: -269.075288 where: bonds (distance) C4'-P energy: -55.042 bonds (distance) P-C4' energy: -64.955 flat angles C4'-P-C4' energy: -55.500 flat angles P-C4'-P energy: -43.748 tors. eta vs tors. theta energy: -49.830 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: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -924.755089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.755089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.955089 (E_RNA) where: Base-Base interactions energy: -527.671 where: short stacking energy: -220.801 Base-Backbone interact. energy: 2.855 local terms energy: -245.139182 where: bonds (distance) C4'-P energy: -45.218 bonds (distance) P-C4' energy: -49.599 flat angles C4'-P-C4' energy: -57.821 flat angles P-C4'-P energy: -42.245 tors. eta vs tors. theta energy: -50.257 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: 4 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1416.456258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.456258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.056258 (E_RNA) where: Base-Base interactions energy: -882.737 where: short stacking energy: -371.730 Base-Backbone interact. energy: -1.579 local terms energy: -373.739503 where: bonds (distance) C4'-P energy: -64.772 bonds (distance) P-C4' energy: -73.573 flat angles C4'-P-C4' energy: -77.473 flat angles P-C4'-P energy: -41.360 tors. eta vs tors. theta energy: -116.561 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: 2, replica: 5 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -1391.333082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.333082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.533082 (E_RNA) where: Base-Base interactions energy: -857.029 where: short stacking energy: -367.037 Base-Backbone interact. energy: -3.098 local terms energy: -376.405549 where: bonds (distance) C4'-P energy: -75.657 bonds (distance) P-C4' energy: -67.145 flat angles C4'-P-C4' energy: -77.138 flat angles P-C4'-P energy: -49.960 tors. eta vs tors. theta energy: -106.505 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: 3 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -1328.188775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.188775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.788775 (E_RNA) where: Base-Base interactions energy: -820.766 where: short stacking energy: -327.460 Base-Backbone interact. energy: -0.560 local terms energy: -348.463431 where: bonds (distance) C4'-P energy: -65.593 bonds (distance) P-C4' energy: -67.982 flat angles C4'-P-C4' energy: -72.979 flat angles P-C4'-P energy: -46.274 tors. eta vs tors. theta energy: -95.635 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: 1 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -1264.606568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.606568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.806568 (E_RNA) where: Base-Base interactions energy: -767.675 where: short stacking energy: -333.926 Base-Backbone interact. energy: -1.341 local terms energy: -340.791104 where: bonds (distance) C4'-P energy: -68.935 bonds (distance) P-C4' energy: -62.074 flat angles C4'-P-C4' energy: -67.142 flat angles P-C4'-P energy: -46.549 tors. eta vs tors. theta energy: -96.091 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: 2 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -1265.135616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.135616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.335616 (E_RNA) where: Base-Base interactions energy: -766.495 where: short stacking energy: -337.333 Base-Backbone interact. energy: -0.357 local terms energy: -343.482978 where: bonds (distance) C4'-P energy: -61.797 bonds (distance) P-C4' energy: -51.392 flat angles C4'-P-C4' energy: -79.387 flat angles P-C4'-P energy: -54.588 tors. eta vs tors. theta energy: -96.319 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: 255 Temperature: 1.150000 Total energy: -1137.167558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.167558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.167558 (E_RNA) where: Base-Base interactions energy: -666.145 where: short stacking energy: -280.135 Base-Backbone interact. energy: -1.159 local terms energy: -316.864105 where: bonds (distance) C4'-P energy: -62.160 bonds (distance) P-C4' energy: -68.361 flat angles C4'-P-C4' energy: -71.976 flat angles P-C4'-P energy: -37.471 tors. eta vs tors. theta energy: -76.896 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: 6 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -1070.786815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.786815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.786815 (E_RNA) where: Base-Base interactions energy: -604.584 where: short stacking energy: -262.946 Base-Backbone interact. energy: -1.711 local terms energy: -311.491482 where: bonds (distance) C4'-P energy: -52.165 bonds (distance) P-C4' energy: -65.637 flat angles C4'-P-C4' energy: -75.671 flat angles P-C4'-P energy: -47.599 tors. eta vs tors. theta energy: -70.420 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: 10 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -953.498163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.498163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.698163 (E_RNA) where: Base-Base interactions energy: -524.762 where: short stacking energy: -214.850 Base-Backbone interact. energy: -2.601 local terms energy: -271.335548 where: bonds (distance) C4'-P energy: -62.528 bonds (distance) P-C4' energy: -55.306 flat angles C4'-P-C4' energy: -53.760 flat angles P-C4'-P energy: -39.103 tors. eta vs tors. theta energy: -60.638 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: 9 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -917.175001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.175001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.975001 (E_RNA) where: Base-Base interactions energy: -504.514 where: short stacking energy: -231.396 Base-Backbone interact. energy: -0.481 local terms energy: -260.980795 where: bonds (distance) C4'-P energy: -53.995 bonds (distance) P-C4' energy: -58.156 flat angles C4'-P-C4' energy: -67.173 flat angles P-C4'-P energy: -29.025 tors. eta vs tors. theta energy: -52.633 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: 10, replica: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -912.150250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.150250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.550250 (E_RNA) where: Base-Base interactions energy: -497.636 where: short stacking energy: -203.161 Base-Backbone interact. energy: 0.754 local terms energy: -258.668164 where: bonds (distance) C4'-P energy: -62.025 bonds (distance) P-C4' energy: -56.169 flat angles C4'-P-C4' energy: -57.969 flat angles P-C4'-P energy: -39.725 tors. eta vs tors. theta energy: -42.780 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: 4 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1419.680366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.680366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.280366 (E_RNA) where: Base-Base interactions energy: -852.806 where: short stacking energy: -364.912 Base-Backbone interact. energy: -1.860 local terms energy: -406.613911 where: bonds (distance) C4'-P energy: -71.943 bonds (distance) P-C4' energy: -75.644 flat angles C4'-P-C4' energy: -81.493 flat angles P-C4'-P energy: -60.444 tors. eta vs tors. theta energy: -117.090 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: 2, replica: 5 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -1397.824096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.824096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.024096 (E_RNA) where: Base-Base interactions energy: -869.256 where: short stacking energy: -355.626 Base-Backbone interact. energy: -1.786 local terms energy: -371.981373 where: bonds (distance) C4'-P energy: -60.632 bonds (distance) P-C4' energy: -65.513 flat angles C4'-P-C4' energy: -84.472 flat angles P-C4'-P energy: -49.853 tors. eta vs tors. theta energy: -111.510 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: 3 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -1340.908258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.908258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.908258 (E_RNA) where: Base-Base interactions energy: -827.048 where: short stacking energy: -338.073 Base-Backbone interact. energy: -1.996 local terms energy: -358.865102 where: bonds (distance) C4'-P energy: -72.029 bonds (distance) P-C4' energy: -67.633 flat angles C4'-P-C4' energy: -68.570 flat angles P-C4'-P energy: -44.676 tors. eta vs tors. theta energy: -105.958 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: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -1261.713775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.713775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.713775 (E_RNA) where: Base-Base interactions energy: -758.943 where: short stacking energy: -311.766 Base-Backbone interact. energy: -1.636 local terms energy: -348.135392 where: bonds (distance) C4'-P energy: -62.793 bonds (distance) P-C4' energy: -68.826 flat angles C4'-P-C4' energy: -71.103 flat angles P-C4'-P energy: -48.362 tors. eta vs tors. theta energy: -97.052 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: 2 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -1226.905883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.905883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.305883 (E_RNA) where: Base-Base interactions energy: -732.617 where: short stacking energy: -316.191 Base-Backbone interact. energy: -0.519 local terms energy: -337.169898 where: bonds (distance) C4'-P energy: -46.788 bonds (distance) P-C4' energy: -69.421 flat angles C4'-P-C4' energy: -75.729 flat angles P-C4'-P energy: -53.836 tors. eta vs tors. theta energy: -91.396 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: 7 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -1125.681969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.681969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.281969 (E_RNA) where: Base-Base interactions energy: -662.321 where: short stacking energy: -256.545 Base-Backbone interact. energy: -1.072 local terms energy: -303.889394 where: bonds (distance) C4'-P energy: -65.099 bonds (distance) P-C4' energy: -59.426 flat angles C4'-P-C4' energy: -65.037 flat angles P-C4'-P energy: -37.265 tors. eta vs tors. theta energy: -77.062 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: 256 Temperature: 1.200000 Total energy: -1094.620986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.620986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.020986 (E_RNA) where: Base-Base interactions energy: -656.849 where: short stacking energy: -272.476 Base-Backbone interact. energy: -0.765 local terms energy: -280.406774 where: bonds (distance) C4'-P energy: -56.625 bonds (distance) P-C4' energy: -51.349 flat angles C4'-P-C4' energy: -61.949 flat angles P-C4'-P energy: -41.787 tors. eta vs tors. theta energy: -68.696 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: 10 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -961.424344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.424344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.024344 (E_RNA) where: Base-Base interactions energy: -541.326 where: short stacking energy: -221.653 Base-Backbone interact. energy: -2.814 local terms energy: -258.885271 where: bonds (distance) C4'-P energy: -55.374 bonds (distance) P-C4' energy: -60.990 flat angles C4'-P-C4' energy: -53.895 flat angles P-C4'-P energy: -40.410 tors. eta vs tors. theta energy: -48.217 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: 9, replica: 8 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -939.141355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.141355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.741355 (E_RNA) where: Base-Base interactions energy: -503.141 where: short stacking energy: -220.846 Base-Backbone interact. energy: -0.751 local terms energy: -285.849187 where: bonds (distance) C4'-P energy: -58.802 bonds (distance) P-C4' energy: -50.764 flat angles C4'-P-C4' energy: -76.614 flat angles P-C4'-P energy: -45.787 tors. eta vs tors. theta energy: -53.882 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: 256 Temperature: 1.350000 Total energy: -881.233104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.233104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.433104 (E_RNA) where: Base-Base interactions energy: -471.565 where: short stacking energy: -193.825 Base-Backbone interact. energy: -1.539 local terms energy: -253.329305 where: bonds (distance) C4'-P energy: -53.523 bonds (distance) P-C4' energy: -59.386 flat angles C4'-P-C4' energy: -61.136 flat angles P-C4'-P energy: -38.337 tors. eta vs tors. theta energy: -40.947 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: 4 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1418.824087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.824087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.424087 (E_RNA) where: Base-Base interactions energy: -869.980 where: short stacking energy: -356.877 Base-Backbone interact. energy: -1.222 local terms energy: -389.222410 where: bonds (distance) C4'-P energy: -69.141 bonds (distance) P-C4' energy: -67.392 flat angles C4'-P-C4' energy: -77.388 flat angles P-C4'-P energy: -57.841 tors. eta vs tors. theta energy: -117.460 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: 2, replica: 3 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -1367.190351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.190351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.590351 (E_RNA) where: Base-Base interactions energy: -846.940 where: short stacking energy: -355.286 Base-Backbone interact. energy: -1.068 local terms energy: -362.582346 where: bonds (distance) C4'-P energy: -62.756 bonds (distance) P-C4' energy: -67.496 flat angles C4'-P-C4' energy: -75.381 flat angles P-C4'-P energy: -48.412 tors. eta vs tors. theta energy: -108.538 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: 5 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -1365.455059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.455059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.855059 (E_RNA) where: Base-Base interactions energy: -832.945 where: short stacking energy: -348.097 Base-Backbone interact. energy: -0.744 local terms energy: -375.166218 where: bonds (distance) C4'-P energy: -62.869 bonds (distance) P-C4' energy: -69.447 flat angles C4'-P-C4' energy: -79.583 flat angles P-C4'-P energy: -55.634 tors. eta vs tors. theta energy: -107.633 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: 257 Temperature: 1.050000 Total energy: -1256.426808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.426808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.026808 (E_RNA) where: Base-Base interactions energy: -753.680 where: short stacking energy: -300.999 Base-Backbone interact. energy: 0.262 local terms energy: -344.609048 where: bonds (distance) C4'-P energy: -61.869 bonds (distance) P-C4' energy: -67.953 flat angles C4'-P-C4' energy: -66.429 flat angles P-C4'-P energy: -52.546 tors. eta vs tors. theta energy: -95.813 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: 2 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -1225.379642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.379642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.379642 (E_RNA) where: Base-Base interactions energy: -725.971 where: short stacking energy: -324.451 Base-Backbone interact. energy: -1.178 local terms energy: -345.230256 where: bonds (distance) C4'-P energy: -61.625 bonds (distance) P-C4' energy: -68.102 flat angles C4'-P-C4' energy: -73.262 flat angles P-C4'-P energy: -47.727 tors. eta vs tors. theta energy: -94.514 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: 7 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -1146.600708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.600708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.200708 (E_RNA) where: Base-Base interactions energy: -668.461 where: short stacking energy: -287.385 Base-Backbone interact. energy: -1.141 local terms energy: -327.599022 where: bonds (distance) C4'-P energy: -68.349 bonds (distance) P-C4' energy: -52.542 flat angles C4'-P-C4' energy: -70.335 flat angles P-C4'-P energy: -53.494 tors. eta vs tors. theta energy: -82.880 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: 6 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -1086.026467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.026467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.826467 (E_RNA) where: Base-Base interactions energy: -637.632 where: short stacking energy: -280.947 Base-Backbone interact. energy: -2.189 local terms energy: -295.005579 where: bonds (distance) C4'-P energy: -52.388 bonds (distance) P-C4' energy: -55.909 flat angles C4'-P-C4' energy: -60.996 flat angles P-C4'-P energy: -48.493 tors. eta vs tors. theta energy: -77.220 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: 10 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -980.249090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.249090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.049090 (E_RNA) where: Base-Base interactions energy: -532.512 where: short stacking energy: -227.376 Base-Backbone interact. energy: 0.053 local terms energy: -296.590725 where: bonds (distance) C4'-P energy: -59.672 bonds (distance) P-C4' energy: -62.696 flat angles C4'-P-C4' energy: -73.264 flat angles P-C4'-P energy: -45.106 tors. eta vs tors. theta energy: -55.853 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: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -913.688887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.688887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.088887 (E_RNA) where: Base-Base interactions energy: -497.535 where: short stacking energy: -202.231 Base-Backbone interact. energy: 0.079 local terms energy: -259.632286 where: bonds (distance) C4'-P energy: -56.972 bonds (distance) P-C4' energy: -57.197 flat angles C4'-P-C4' energy: -63.930 flat angles P-C4'-P energy: -41.776 tors. eta vs tors. theta energy: -39.758 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: 9 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -896.643782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.643782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.443782 (E_RNA) where: Base-Base interactions energy: -486.256 where: short stacking energy: -180.740 Base-Backbone interact. energy: -0.270 local terms energy: -258.918056 where: bonds (distance) C4'-P energy: -58.334 bonds (distance) P-C4' energy: -53.544 flat angles C4'-P-C4' energy: -60.277 flat angles P-C4'-P energy: -36.877 tors. eta vs tors. theta energy: -49.886 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: 1, replica: 4 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1435.760439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.760439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.160439 (E_RNA) where: Base-Base interactions energy: -893.514 where: short stacking energy: -367.305 Base-Backbone interact. energy: -1.393 local terms energy: -384.252921 where: bonds (distance) C4'-P energy: -69.287 bonds (distance) P-C4' energy: -70.581 flat angles C4'-P-C4' energy: -80.134 flat angles P-C4'-P energy: -48.258 tors. eta vs tors. theta energy: -115.993 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: 2, replica: 3 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -1353.132452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.132452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.332452 (E_RNA) where: Base-Base interactions energy: -848.514 where: short stacking energy: -338.992 Base-Backbone interact. energy: -2.758 local terms energy: -347.060631 where: bonds (distance) C4'-P energy: -56.576 bonds (distance) P-C4' energy: -62.663 flat angles C4'-P-C4' energy: -76.962 flat angles P-C4'-P energy: -50.329 tors. eta vs tors. theta energy: -100.531 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: 5 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -1369.837259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.837259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.237259 (E_RNA) where: Base-Base interactions energy: -866.639 where: short stacking energy: -351.170 Base-Backbone interact. energy: -1.692 local terms energy: -344.905587 where: bonds (distance) C4'-P energy: -52.044 bonds (distance) P-C4' energy: -68.710 flat angles C4'-P-C4' energy: -73.547 flat angles P-C4'-P energy: -48.941 tors. eta vs tors. theta energy: -101.663 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: 258 Temperature: 1.050000 Total energy: -1262.605628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.605628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.005628 (E_RNA) where: Base-Base interactions energy: -779.424 where: short stacking energy: -336.043 Base-Backbone interact. energy: 0.537 local terms energy: -327.118222 where: bonds (distance) C4'-P energy: -70.506 bonds (distance) P-C4' energy: -46.959 flat angles C4'-P-C4' energy: -67.611 flat angles P-C4'-P energy: -45.840 tors. eta vs tors. theta energy: -96.203 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: 2 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -1240.413999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.413999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.013999 (E_RNA) where: Base-Base interactions energy: -753.646 where: short stacking energy: -323.841 Base-Backbone interact. energy: -1.393 local terms energy: -326.975387 where: bonds (distance) C4'-P energy: -53.664 bonds (distance) P-C4' energy: -61.296 flat angles C4'-P-C4' energy: -75.164 flat angles P-C4'-P energy: -42.978 tors. eta vs tors. theta energy: -93.873 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: 7 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -1159.259667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.259667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.859667 (E_RNA) where: Base-Base interactions energy: -696.975 where: short stacking energy: -307.647 Base-Backbone interact. energy: -0.851 local terms energy: -303.033515 where: bonds (distance) C4'-P energy: -62.806 bonds (distance) P-C4' energy: -49.101 flat angles C4'-P-C4' energy: -64.240 flat angles P-C4'-P energy: -41.710 tors. eta vs tors. theta energy: -85.176 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: 258 Temperature: 1.200000 Total energy: -1090.306519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.306519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.706519 (E_RNA) where: Base-Base interactions energy: -622.567 where: short stacking energy: -270.787 Base-Backbone interact. energy: -1.581 local terms energy: -309.558076 where: bonds (distance) C4'-P energy: -72.398 bonds (distance) P-C4' energy: -57.906 flat angles C4'-P-C4' energy: -58.908 flat angles P-C4'-P energy: -47.832 tors. eta vs tors. theta energy: -72.514 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: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -958.985941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.985941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.385941 (E_RNA) where: Base-Base interactions energy: -540.966 where: short stacking energy: -226.535 Base-Backbone interact. energy: -0.884 local terms energy: -260.536029 where: bonds (distance) C4'-P energy: -61.518 bonds (distance) P-C4' energy: -50.768 flat angles C4'-P-C4' energy: -57.217 flat angles P-C4'-P energy: -34.988 tors. eta vs tors. theta energy: -56.045 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: 8 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -940.032386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.032386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.232386 (E_RNA) where: Base-Base interactions energy: -525.017 where: short stacking energy: -221.620 Base-Backbone interact. energy: -0.808 local terms energy: -259.408210 where: bonds (distance) C4'-P energy: -51.216 bonds (distance) P-C4' energy: -40.726 flat angles C4'-P-C4' energy: -61.709 flat angles P-C4'-P energy: -45.908 tors. eta vs tors. theta energy: -59.849 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: 258 Temperature: 1.350000 Total energy: -896.084436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.084436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.484436 (E_RNA) where: Base-Base interactions energy: -502.964 where: short stacking energy: -203.150 Base-Backbone interact. energy: -2.080 local terms energy: -234.440625 where: bonds (distance) C4'-P energy: -56.149 bonds (distance) P-C4' energy: -51.132 flat angles C4'-P-C4' energy: -52.232 flat angles P-C4'-P energy: -36.503 tors. eta vs tors. theta energy: -38.424 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: 4 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1417.509662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.509662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.109662 (E_RNA) where: Base-Base interactions energy: -885.655 where: short stacking energy: -365.870 Base-Backbone interact. energy: -0.751 local terms energy: -372.703768 where: bonds (distance) C4'-P energy: -63.330 bonds (distance) P-C4' energy: -73.441 flat angles C4'-P-C4' energy: -67.908 flat angles P-C4'-P energy: -54.556 tors. eta vs tors. theta energy: -113.469 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: 2, replica: 5 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -1374.648151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.648151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.048151 (E_RNA) where: Base-Base interactions energy: -861.921 where: short stacking energy: -356.924 Base-Backbone interact. energy: -0.840 local terms energy: -355.286735 where: bonds (distance) C4'-P energy: -59.180 bonds (distance) P-C4' energy: -66.499 flat angles C4'-P-C4' energy: -77.864 flat angles P-C4'-P energy: -48.291 tors. eta vs tors. theta energy: -103.451 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: 3 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -1330.889414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.889414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.089414 (E_RNA) where: Base-Base interactions energy: -829.844 where: short stacking energy: -338.119 Base-Backbone interact. energy: 3.366 local terms energy: -349.611840 where: bonds (distance) C4'-P energy: -46.504 bonds (distance) P-C4' energy: -68.526 flat angles C4'-P-C4' energy: -77.552 flat angles P-C4'-P energy: -49.172 tors. eta vs tors. theta energy: -107.858 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: 259 Temperature: 1.050000 Total energy: -1287.331965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.331965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.531965 (E_RNA) where: Base-Base interactions energy: -790.438 where: short stacking energy: -348.609 Base-Backbone interact. energy: -1.926 local terms energy: -340.167833 where: bonds (distance) C4'-P energy: -66.314 bonds (distance) P-C4' energy: -54.292 flat angles C4'-P-C4' energy: -74.991 flat angles P-C4'-P energy: -44.454 tors. eta vs tors. theta energy: -100.115 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: 259 Temperature: 1.100000 Total energy: -1241.731960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.731960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.331960 (E_RNA) where: Base-Base interactions energy: -749.287 where: short stacking energy: -315.157 Base-Backbone interact. energy: -0.753 local terms energy: -333.292348 where: bonds (distance) C4'-P energy: -60.656 bonds (distance) P-C4' energy: -60.956 flat angles C4'-P-C4' energy: -72.802 flat angles P-C4'-P energy: -48.193 tors. eta vs tors. theta energy: -90.685 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: 7 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -1120.343555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.343555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.143555 (E_RNA) where: Base-Base interactions energy: -666.206 where: short stacking energy: -285.587 Base-Backbone interact. energy: 3.466 local terms energy: -306.402804 where: bonds (distance) C4'-P energy: -44.548 bonds (distance) P-C4' energy: -68.093 flat angles C4'-P-C4' energy: -73.637 flat angles P-C4'-P energy: -49.227 tors. eta vs tors. theta energy: -70.898 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: 259 Temperature: 1.200000 Total energy: -1087.620255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.620255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.620255 (E_RNA) where: Base-Base interactions energy: -639.888 where: short stacking energy: -277.671 Base-Backbone interact. energy: 6.255 local terms energy: -300.986511 where: bonds (distance) C4'-P energy: -53.853 bonds (distance) P-C4' energy: -54.689 flat angles C4'-P-C4' energy: -69.477 flat angles P-C4'-P energy: -48.646 tors. eta vs tors. theta energy: -74.321 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: 10 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -967.140874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.140874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.740874 (E_RNA) where: Base-Base interactions energy: -538.755 where: short stacking energy: -240.122 Base-Backbone interact. energy: -0.996 local terms energy: -277.989611 where: bonds (distance) C4'-P energy: -55.635 bonds (distance) P-C4' energy: -60.984 flat angles C4'-P-C4' energy: -55.881 flat angles P-C4'-P energy: -42.971 tors. eta vs tors. theta energy: -62.518 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -948.146906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.146906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.546906 (E_RNA) where: Base-Base interactions energy: -521.647 where: short stacking energy: -226.760 Base-Backbone interact. energy: 0.766 local terms energy: -270.665215 where: bonds (distance) C4'-P energy: -52.280 bonds (distance) P-C4' energy: -54.246 flat angles C4'-P-C4' energy: -56.643 flat angles P-C4'-P energy: -45.859 tors. eta vs tors. theta energy: -61.638 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: 10, replica: 9 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -913.066435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.066435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.066435 (E_RNA) where: Base-Base interactions energy: -489.226 where: short stacking energy: -209.719 Base-Backbone interact. energy: 0.192 local terms energy: -271.031858 where: bonds (distance) C4'-P energy: -49.991 bonds (distance) P-C4' energy: -68.039 flat angles C4'-P-C4' energy: -70.207 flat angles P-C4'-P energy: -36.332 tors. eta vs tors. theta energy: -46.463 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: 1, replica: 4 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1414.256871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.256871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.856871 (E_RNA) where: Base-Base interactions energy: -864.634 where: short stacking energy: -367.540 Base-Backbone interact. energy: -0.444 local terms energy: -390.779272 where: bonds (distance) C4'-P energy: -70.460 bonds (distance) P-C4' energy: -74.322 flat angles C4'-P-C4' energy: -78.420 flat angles P-C4'-P energy: -50.018 tors. eta vs tors. theta energy: -117.559 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: 2, replica: 5 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -1386.274183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.274183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.874183 (E_RNA) where: Base-Base interactions energy: -864.786 where: short stacking energy: -356.211 Base-Backbone interact. energy: -0.394 local terms energy: -362.693786 where: bonds (distance) C4'-P energy: -48.856 bonds (distance) P-C4' energy: -72.023 flat angles C4'-P-C4' energy: -79.056 flat angles P-C4'-P energy: -50.909 tors. eta vs tors. theta energy: -111.850 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: 3, replica: 3 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -1337.403985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.403985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.003985 (E_RNA) where: Base-Base interactions energy: -812.401 where: short stacking energy: -337.064 Base-Backbone interact. energy: -2.101 local terms energy: -364.502026 where: bonds (distance) C4'-P energy: -63.773 bonds (distance) P-C4' energy: -63.273 flat angles C4'-P-C4' energy: -78.404 flat angles P-C4'-P energy: -51.918 tors. eta vs tors. theta energy: -107.134 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: 2 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -1268.203880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.203880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.803880 (E_RNA) where: Base-Base interactions energy: -770.175 where: short stacking energy: -327.621 Base-Backbone interact. energy: -0.124 local terms energy: -339.504850 where: bonds (distance) C4'-P energy: -59.849 bonds (distance) P-C4' energy: -66.500 flat angles C4'-P-C4' energy: -70.063 flat angles P-C4'-P energy: -52.493 tors. eta vs tors. theta energy: -90.600 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: 260 Temperature: 1.100000 Total energy: -1244.294953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.294953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.894953 (E_RNA) where: Base-Base interactions energy: -752.752 where: short stacking energy: -314.996 Base-Backbone interact. energy: -0.980 local terms energy: -332.162563 where: bonds (distance) C4'-P energy: -61.876 bonds (distance) P-C4' energy: -61.351 flat angles C4'-P-C4' energy: -65.609 flat angles P-C4'-P energy: -50.592 tors. eta vs tors. theta energy: -92.734 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: 7 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -1140.876893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.876893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.076893 (E_RNA) where: Base-Base interactions energy: -673.025 where: short stacking energy: -282.551 Base-Backbone interact. energy: -0.623 local terms energy: -312.428697 where: bonds (distance) C4'-P energy: -51.079 bonds (distance) P-C4' energy: -65.293 flat angles C4'-P-C4' energy: -70.246 flat angles P-C4'-P energy: -41.164 tors. eta vs tors. theta energy: -84.646 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: 6 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -1085.510777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.510777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.710777 (E_RNA) where: Base-Base interactions energy: -618.544 where: short stacking energy: -283.517 Base-Backbone interact. energy: -3.279 local terms energy: -308.888684 where: bonds (distance) C4'-P energy: -63.860 bonds (distance) P-C4' energy: -51.790 flat angles C4'-P-C4' energy: -74.414 flat angles P-C4'-P energy: -39.439 tors. eta vs tors. theta energy: -79.385 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: 10 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -945.756528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.756528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.356528 (E_RNA) where: Base-Base interactions energy: -514.357 where: short stacking energy: -217.989 Base-Backbone interact. energy: -3.977 local terms energy: -269.022658 where: bonds (distance) C4'-P energy: -64.370 bonds (distance) P-C4' energy: -66.301 flat angles C4'-P-C4' energy: -58.286 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -55.778 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: 9, replica: 9 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -922.015478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.015478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.415478 (E_RNA) where: Base-Base interactions energy: -505.661 where: short stacking energy: -220.367 Base-Backbone interact. energy: 1.268 local terms energy: -261.022965 where: bonds (distance) C4'-P energy: -54.938 bonds (distance) P-C4' energy: -53.207 flat angles C4'-P-C4' energy: -64.498 flat angles P-C4'-P energy: -41.460 tors. eta vs tors. theta energy: -46.921 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: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -914.425135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.425135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.225135 (E_RNA) where: Base-Base interactions energy: -508.887 where: short stacking energy: -217.535 Base-Backbone interact. energy: -0.052 local terms energy: -254.285529 where: bonds (distance) C4'-P energy: -47.942 bonds (distance) P-C4' energy: -63.261 flat angles C4'-P-C4' energy: -51.753 flat angles P-C4'-P energy: -39.537 tors. eta vs tors. theta energy: -51.791 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: 1, replica: 4 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1413.484847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.484847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.884847 (E_RNA) where: Base-Base interactions energy: -879.018 where: short stacking energy: -379.278 Base-Backbone interact. energy: -0.925 local terms energy: -376.942399 where: bonds (distance) C4'-P energy: -55.962 bonds (distance) P-C4' energy: -78.372 flat angles C4'-P-C4' energy: -83.422 flat angles P-C4'-P energy: -47.099 tors. eta vs tors. theta energy: -112.087 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: 2, replica: 5 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -1383.518061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.518061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.118061 (E_RNA) where: Base-Base interactions energy: -848.340 where: short stacking energy: -352.050 Base-Backbone interact. energy: -0.652 local terms energy: -376.125790 where: bonds (distance) C4'-P energy: -65.489 bonds (distance) P-C4' energy: -68.380 flat angles C4'-P-C4' energy: -78.503 flat angles P-C4'-P energy: -54.175 tors. eta vs tors. theta energy: -109.579 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: 3, replica: 3 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -1328.584953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.584953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.984953 (E_RNA) where: Base-Base interactions energy: -795.716 where: short stacking energy: -312.631 Base-Backbone interact. energy: -2.485 local terms energy: -373.783168 where: bonds (distance) C4'-P energy: -72.203 bonds (distance) P-C4' energy: -71.428 flat angles C4'-P-C4' energy: -70.889 flat angles P-C4'-P energy: -53.282 tors. eta vs tors. theta energy: -105.981 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -1286.424931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.424931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.624931 (E_RNA) where: Base-Base interactions energy: -784.207 where: short stacking energy: -331.202 Base-Backbone interact. energy: 2.256 local terms energy: -349.674191 where: bonds (distance) C4'-P energy: -51.593 bonds (distance) P-C4' energy: -68.882 flat angles C4'-P-C4' energy: -76.547 flat angles P-C4'-P energy: -52.145 tors. eta vs tors. theta energy: -100.508 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: 261 Temperature: 1.100000 Total energy: -1237.922697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.922697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.122697 (E_RNA) where: Base-Base interactions energy: -762.991 where: short stacking energy: -320.336 Base-Backbone interact. energy: -0.815 local terms energy: -319.316660 where: bonds (distance) C4'-P energy: -62.435 bonds (distance) P-C4' energy: -49.173 flat angles C4'-P-C4' energy: -75.032 flat angles P-C4'-P energy: -43.463 tors. eta vs tors. theta energy: -89.213 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: 261 Temperature: 1.150000 Total energy: -1146.090054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.090054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.490054 (E_RNA) where: Base-Base interactions energy: -687.556 where: short stacking energy: -276.504 Base-Backbone interact. energy: 0.355 local terms energy: -302.289805 where: bonds (distance) C4'-P energy: -74.005 bonds (distance) P-C4' energy: -55.350 flat angles C4'-P-C4' energy: -60.237 flat angles P-C4'-P energy: -39.832 tors. eta vs tors. theta energy: -72.866 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: 6 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -1076.071462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.071462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.071462 (E_RNA) where: Base-Base interactions energy: -627.158 where: short stacking energy: -262.024 Base-Backbone interact. energy: -1.138 local terms energy: -294.775773 where: bonds (distance) C4'-P energy: -48.532 bonds (distance) P-C4' energy: -66.039 flat angles C4'-P-C4' energy: -61.904 flat angles P-C4'-P energy: -41.821 tors. eta vs tors. theta energy: -76.480 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: 10 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -984.354499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.354499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.354499 (E_RNA) where: Base-Base interactions energy: -559.289 where: short stacking energy: -249.737 Base-Backbone interact. energy: -0.571 local terms energy: -271.494180 where: bonds (distance) C4'-P energy: -55.774 bonds (distance) P-C4' energy: -45.493 flat angles C4'-P-C4' energy: -73.671 flat angles P-C4'-P energy: -39.991 tors. eta vs tors. theta energy: -56.565 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: 9 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -932.488225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.488225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.888225 (E_RNA) where: Base-Base interactions energy: -502.469 where: short stacking energy: -227.484 Base-Backbone interact. energy: -0.830 local terms energy: -272.589158 where: bonds (distance) C4'-P energy: -53.929 bonds (distance) P-C4' energy: -67.497 flat angles C4'-P-C4' energy: -55.996 flat angles P-C4'-P energy: -41.564 tors. eta vs tors. theta energy: -53.604 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: 8 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -964.803476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.803476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.003476 (E_RNA) where: Base-Base interactions energy: -539.902 where: short stacking energy: -236.772 Base-Backbone interact. energy: -1.966 local terms energy: -268.136151 where: bonds (distance) C4'-P energy: -48.173 bonds (distance) P-C4' energy: -53.600 flat angles C4'-P-C4' energy: -64.116 flat angles P-C4'-P energy: -47.354 tors. eta vs tors. theta energy: -54.893 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: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1418.555691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.555691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.955691 (E_RNA) where: Base-Base interactions energy: -870.659 where: short stacking energy: -381.434 Base-Backbone interact. energy: 1.192 local terms energy: -392.488820 where: bonds (distance) C4'-P energy: -66.956 bonds (distance) P-C4' energy: -66.988 flat angles C4'-P-C4' energy: -80.630 flat angles P-C4'-P energy: -56.603 tors. eta vs tors. theta energy: -121.312 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: 2, replica: 5 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -1381.334664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.334664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.934664 (E_RNA) where: Base-Base interactions energy: -861.231 where: short stacking energy: -378.899 Base-Backbone interact. energy: -0.555 local terms energy: -361.148178 where: bonds (distance) C4'-P energy: -50.776 bonds (distance) P-C4' energy: -69.855 flat angles C4'-P-C4' energy: -72.924 flat angles P-C4'-P energy: -60.538 tors. eta vs tors. theta energy: -107.055 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: 3, replica: 2 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -1289.026379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.026379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.626379 (E_RNA) where: Base-Base interactions energy: -776.585 where: short stacking energy: -349.639 Base-Backbone interact. energy: -0.585 local terms energy: -353.456487 where: bonds (distance) C4'-P energy: -63.496 bonds (distance) P-C4' energy: -74.238 flat angles C4'-P-C4' energy: -70.023 flat angles P-C4'-P energy: -45.372 tors. eta vs tors. theta energy: -100.327 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: 3 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -1303.480410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.480410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.680410 (E_RNA) where: Base-Base interactions energy: -807.056 where: short stacking energy: -335.716 Base-Backbone interact. energy: -1.958 local terms energy: -339.666324 where: bonds (distance) C4'-P energy: -58.040 bonds (distance) P-C4' energy: -67.017 flat angles C4'-P-C4' energy: -71.802 flat angles P-C4'-P energy: -41.980 tors. eta vs tors. theta energy: -100.827 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: 262 Temperature: 1.100000 Total energy: -1235.178084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.178084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.178084 (E_RNA) where: Base-Base interactions energy: -760.439 where: short stacking energy: -318.272 Base-Backbone interact. energy: -1.693 local terms energy: -320.045537 where: bonds (distance) C4'-P energy: -51.474 bonds (distance) P-C4' energy: -60.790 flat angles C4'-P-C4' energy: -74.637 flat angles P-C4'-P energy: -46.090 tors. eta vs tors. theta energy: -87.054 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: 7 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -1153.537842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.537842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.937842 (E_RNA) where: Base-Base interactions energy: -694.849 where: short stacking energy: -263.354 Base-Backbone interact. energy: -0.983 local terms energy: -301.106635 where: bonds (distance) C4'-P energy: -53.406 bonds (distance) P-C4' energy: -69.320 flat angles C4'-P-C4' energy: -61.931 flat angles P-C4'-P energy: -43.031 tors. eta vs tors. theta energy: -73.419 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: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -1116.692478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.692478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.892478 (E_RNA) where: Base-Base interactions energy: -660.435 where: short stacking energy: -273.204 Base-Backbone interact. energy: 1.183 local terms energy: -302.640620 where: bonds (distance) C4'-P energy: -60.855 bonds (distance) P-C4' energy: -62.079 flat angles C4'-P-C4' energy: -63.709 flat angles P-C4'-P energy: -46.046 tors. eta vs tors. theta energy: -69.952 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: 10 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -968.062911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.062911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.862911 (E_RNA) where: Base-Base interactions energy: -551.950 where: short stacking energy: -239.328 Base-Backbone interact. energy: 0.943 local terms energy: -265.855718 where: bonds (distance) C4'-P energy: -49.977 bonds (distance) P-C4' energy: -55.640 flat angles C4'-P-C4' energy: -69.841 flat angles P-C4'-P energy: -32.831 tors. eta vs tors. theta energy: -57.567 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: 8 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -956.451111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.451111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.651111 (E_RNA) where: Base-Base interactions energy: -548.459 where: short stacking energy: -235.019 Base-Backbone interact. energy: 0.157 local terms energy: -253.348720 where: bonds (distance) C4'-P energy: -50.059 bonds (distance) P-C4' energy: -53.125 flat angles C4'-P-C4' energy: -57.748 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -64.859 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: 262 Temperature: 1.350000 Total energy: -927.828261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.828261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.428261 (E_RNA) where: Base-Base interactions energy: -510.090 where: short stacking energy: -212.539 Base-Backbone interact. energy: -1.194 local terms energy: -258.144156 where: bonds (distance) C4'-P energy: -67.795 bonds (distance) P-C4' energy: -61.463 flat angles C4'-P-C4' energy: -54.654 flat angles P-C4'-P energy: -31.379 tors. eta vs tors. theta energy: -42.853 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: 1, replica: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1424.738174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.738174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.138174 (E_RNA) where: Base-Base interactions energy: -897.796 where: short stacking energy: -373.581 Base-Backbone interact. energy: 2.249 local terms energy: -372.591127 where: bonds (distance) C4'-P energy: -58.432 bonds (distance) P-C4' energy: -73.130 flat angles C4'-P-C4' energy: -75.250 flat angles P-C4'-P energy: -51.141 tors. eta vs tors. theta energy: -114.637 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: 2, replica: 5 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -1371.168047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.168047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.568047 (E_RNA) where: Base-Base interactions energy: -860.019 where: short stacking energy: -357.230 Base-Backbone interact. energy: -2.017 local terms energy: -352.532902 where: bonds (distance) C4'-P energy: -63.941 bonds (distance) P-C4' energy: -65.055 flat angles C4'-P-C4' energy: -77.214 flat angles P-C4'-P energy: -46.266 tors. eta vs tors. theta energy: -100.057 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: 263 Temperature: 1.000000 Total energy: -1309.887660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.887660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.287660 (E_RNA) where: Base-Base interactions energy: -799.688 where: short stacking energy: -364.290 Base-Backbone interact. energy: 2.413 local terms energy: -356.012174 where: bonds (distance) C4'-P energy: -62.414 bonds (distance) P-C4' energy: -63.647 flat angles C4'-P-C4' energy: -75.278 flat angles P-C4'-P energy: -48.908 tors. eta vs tors. theta energy: -105.765 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: 3 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -1328.229024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.229024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.829024 (E_RNA) where: Base-Base interactions energy: -803.968 where: short stacking energy: -319.963 Base-Backbone interact. energy: -3.534 local terms energy: -362.327802 where: bonds (distance) C4'-P energy: -64.665 bonds (distance) P-C4' energy: -67.100 flat angles C4'-P-C4' energy: -81.434 flat angles P-C4'-P energy: -50.715 tors. eta vs tors. theta energy: -98.415 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: 263 Temperature: 1.100000 Total energy: -1222.072065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.072065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.672065 (E_RNA) where: Base-Base interactions energy: -741.461 where: short stacking energy: -302.237 Base-Backbone interact. energy: -3.159 local terms energy: -319.052245 where: bonds (distance) C4'-P energy: -54.770 bonds (distance) P-C4' energy: -59.652 flat angles C4'-P-C4' energy: -68.588 flat angles P-C4'-P energy: -44.721 tors. eta vs tors. theta energy: -91.321 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: 7 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -1128.040105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.040105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.440105 (E_RNA) where: Base-Base interactions energy: -666.456 where: short stacking energy: -283.914 Base-Backbone interact. energy: 0.777 local terms energy: -305.760417 where: bonds (distance) C4'-P energy: -66.911 bonds (distance) P-C4' energy: -64.234 flat angles C4'-P-C4' energy: -58.053 flat angles P-C4'-P energy: -42.082 tors. eta vs tors. theta energy: -74.480 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: 6 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -1074.239703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.239703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.439703 (E_RNA) where: Base-Base interactions energy: -638.800 where: short stacking energy: -280.673 Base-Backbone interact. energy: -1.124 local terms energy: -279.515516 where: bonds (distance) C4'-P energy: -40.845 bonds (distance) P-C4' energy: -54.241 flat angles C4'-P-C4' energy: -67.075 flat angles P-C4'-P energy: -41.226 tors. eta vs tors. theta energy: -76.129 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: 10 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -972.136097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.136097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.936097 (E_RNA) where: Base-Base interactions energy: -534.458 where: short stacking energy: -232.309 Base-Backbone interact. energy: -0.183 local terms energy: -286.295776 where: bonds (distance) C4'-P energy: -52.439 bonds (distance) P-C4' energy: -69.872 flat angles C4'-P-C4' energy: -54.208 flat angles P-C4'-P energy: -45.956 tors. eta vs tors. theta energy: -63.821 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: 8 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -906.669569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.669569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.869569 (E_RNA) where: Base-Base interactions energy: -500.242 where: short stacking energy: -207.274 Base-Backbone interact. energy: -1.459 local terms energy: -250.168539 where: bonds (distance) C4'-P energy: -67.270 bonds (distance) P-C4' energy: -57.332 flat angles C4'-P-C4' energy: -51.104 flat angles P-C4'-P energy: -29.190 tors. eta vs tors. theta energy: -45.273 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: 263 Temperature: 1.350000 Total energy: -923.299190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.299190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.099190 (E_RNA) where: Base-Base interactions energy: -525.695 where: short stacking energy: -235.265 Base-Backbone interact. energy: -0.375 local terms energy: -246.029416 where: bonds (distance) C4'-P energy: -56.252 bonds (distance) P-C4' energy: -41.752 flat angles C4'-P-C4' energy: -61.205 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -60.621 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: 1, replica: 4 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1403.136436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.136436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.536436 (E_RNA) where: Base-Base interactions energy: -879.288 where: short stacking energy: -371.633 Base-Backbone interact. energy: -1.814 local terms energy: -365.434234 where: bonds (distance) C4'-P energy: -68.810 bonds (distance) P-C4' energy: -63.002 flat angles C4'-P-C4' energy: -68.550 flat angles P-C4'-P energy: -52.072 tors. eta vs tors. theta energy: -113.000 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: 2, replica: 5 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -1368.469143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.469143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.669143 (E_RNA) where: Base-Base interactions energy: -855.210 where: short stacking energy: -357.271 Base-Backbone interact. energy: -1.887 local terms energy: -356.571816 where: bonds (distance) C4'-P energy: -65.372 bonds (distance) P-C4' energy: -60.662 flat angles C4'-P-C4' energy: -79.489 flat angles P-C4'-P energy: -52.455 tors. eta vs tors. theta energy: -98.594 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: 264 Temperature: 1.000000 Total energy: -1330.387777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.387777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.987777 (E_RNA) where: Base-Base interactions energy: -803.477 where: short stacking energy: -347.964 Base-Backbone interact. energy: 0.771 local terms energy: -369.282212 where: bonds (distance) C4'-P energy: -65.532 bonds (distance) P-C4' energy: -65.759 flat angles C4'-P-C4' energy: -76.287 flat angles P-C4'-P energy: -52.835 tors. eta vs tors. theta energy: -108.869 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: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -1323.633656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.633656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.633656 (E_RNA) where: Base-Base interactions energy: -821.842 where: short stacking energy: -343.363 Base-Backbone interact. energy: 0.738 local terms energy: -349.528824 where: bonds (distance) C4'-P energy: -57.033 bonds (distance) P-C4' energy: -63.864 flat angles C4'-P-C4' energy: -74.932 flat angles P-C4'-P energy: -54.859 tors. eta vs tors. theta energy: -98.840 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: 264 Temperature: 1.100000 Total energy: -1235.732132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.732132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.132132 (E_RNA) where: Base-Base interactions energy: -745.093 where: short stacking energy: -324.598 Base-Backbone interact. energy: 0.382 local terms energy: -334.420820 where: bonds (distance) C4'-P energy: -61.866 bonds (distance) P-C4' energy: -46.579 flat angles C4'-P-C4' energy: -77.085 flat angles P-C4'-P energy: -52.199 tors. eta vs tors. theta energy: -96.693 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: 7 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -1118.875664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.875664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.075664 (E_RNA) where: Base-Base interactions energy: -659.351 where: short stacking energy: -275.841 Base-Backbone interact. energy: -0.565 local terms energy: -304.159456 where: bonds (distance) C4'-P energy: -73.110 bonds (distance) P-C4' energy: -60.494 flat angles C4'-P-C4' energy: -69.995 flat angles P-C4'-P energy: -33.526 tors. eta vs tors. theta energy: -67.034 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: 6 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -1068.507019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.507019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.907019 (E_RNA) where: Base-Base interactions energy: -616.987 where: short stacking energy: -260.616 Base-Backbone interact. energy: -0.455 local terms energy: -294.465793 where: bonds (distance) C4'-P energy: -52.251 bonds (distance) P-C4' energy: -68.530 flat angles C4'-P-C4' energy: -66.787 flat angles P-C4'-P energy: -36.802 tors. eta vs tors. theta energy: -70.096 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: 10 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -965.093527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.093527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.293527 (E_RNA) where: Base-Base interactions energy: -518.669 where: short stacking energy: -220.187 Base-Backbone interact. energy: -0.354 local terms energy: -291.270702 where: bonds (distance) C4'-P energy: -63.676 bonds (distance) P-C4' energy: -57.883 flat angles C4'-P-C4' energy: -76.152 flat angles P-C4'-P energy: -42.348 tors. eta vs tors. theta energy: -51.211 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: 9 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -937.974423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.974423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.374423 (E_RNA) where: Base-Base interactions energy: -504.597 where: short stacking energy: -215.077 Base-Backbone interact. energy: -0.191 local terms energy: -276.585519 where: bonds (distance) C4'-P energy: -53.756 bonds (distance) P-C4' energy: -59.114 flat angles C4'-P-C4' energy: -63.402 flat angles P-C4'-P energy: -44.908 tors. eta vs tors. theta energy: -55.406 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: 10, replica: 8 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -896.177116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.177116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.377116 (E_RNA) where: Base-Base interactions energy: -487.556 where: short stacking energy: -193.216 Base-Backbone interact. energy: 0.212 local terms energy: -254.033253 where: bonds (distance) C4'-P energy: -55.484 bonds (distance) P-C4' energy: -59.846 flat angles C4'-P-C4' energy: -54.907 flat angles P-C4'-P energy: -38.981 tors. eta vs tors. theta energy: -44.816 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)