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/Seq2_2-bafcbbe2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Seq2_2-bafcbbe2/inputs/seq.fa: 1 curr_seq: _GAAAUUCGGAGCAGCGCACUCCUCCUCCCAGCGCCCUCCGAUAGACUGACAACACUCCUCCUCCCAGUUGUCAGUCAUCAACAUGACGCCCACCGGAUCCUCCCCCGGUGGGCGUUUUGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAAAUUCGGAGCAGCGCACUCCUCCUCCCAGCGCCCUCCGAUAGACUGACAACACUCCUCCUCCCAGUUGUCAGUCAUCAACAUGACGCCCACCGGAUCCUCCCCCGGUGGGCGUUUUGG 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 120 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: 605 n_atoms_counter: 605 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((((..((((.............)))).))))))..((((((((((.............)))))))))).....((.((((((((((((........)))))))))))).))._ nucl1: 16, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 15, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 14, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 13, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 10, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 9, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 8, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 7, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 6, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 5, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 52, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 51, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 50, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 49, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 48, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 47, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 46, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 45, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 44, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 43, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 95, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 94, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 93, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 92, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 91, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 90, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 89, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 88, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 87, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 86, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 85, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 84, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 82, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 81, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 118 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 120.000000 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/Seq2_2-bafcbbe2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Seq2_2-bafcbbe2/inputs/seq.fa: 1 curr_seq: _GAAAUUCGGAGCAGCGCACUCCUCCUCCCAGCGCCCUCCGAUAGACUGACAACACUCCUCCUCCCAGUUGUCAGUCAUCAACAUGACGCCCACCGGAUCCUCCCCCGGUGGGCGUUUUGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAAAUUCGGAGCAGCGCACUCCUCCUCCCAGCGCCCUCCGAUAGACUGACAACACUCCUCCUCCCAGUUGUCAGUCAUCAACAUGACGCCCACCGGAUCCUCCCCCGGUGGGCGUUUUGG 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 120 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: 605 n_atoms_counter: 605 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((((..((((.............)))).))))))..((((((((((.............)))))))))).....((.((((((((((((........)))))))))))).))._ nucl1: 16, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 15, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 14, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 13, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 10, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 9, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 8, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 7, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 6, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 5, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 52, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 51, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 50, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 49, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 48, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 47, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 46, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 45, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 44, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 43, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 95, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 94, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 93, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 92, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 91, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 90, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 89, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 88, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 87, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 86, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 85, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 84, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 82, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 81, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 118 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 120.000000 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/Seq2_2-bafcbbe2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Seq2_2-bafcbbe2/inputs/seq.fa: 1 curr_seq: _GAAAUUCGGAGCAGCGCACUCCUCCUCCCAGCGCCCUCCGAUAGACUGACAACACUCCUCCUCCCAGUUGUCAGUCAUCAACAUGACGCCCACCGGAUCCUCCCCCGGUGGGCGUUUUGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAAAUUCGGAGCAGCGCACUCCUCCUCCCAGCGCCCUCCGAUAGACUGACAACACUCCUCCUCCCAGUUGUCAGUCAUCAACAUGACGCCCACCGGAUCCUCCCCCGGUGGGCGUUUUGG 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 120 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: 605 n_atoms_counter: 605 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((((..((((.............)))).))))))..((((((((((.............)))))))))).....((.((((((((((((........)))))))))))).))._ nucl1: 16, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 15, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 14, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 13, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 10, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 9, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 8, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 7, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 6, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 5, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 52, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 51, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 50, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 49, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 48, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 47, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 46, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 45, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 44, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 43, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 95, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 94, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 93, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 92, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 91, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 90, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 89, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 88, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 87, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 86, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 85, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 84, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 82, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 81, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 118 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 120.000000 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/Seq2_2-bafcbbe2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Seq2_2-bafcbbe2/inputs/seq.fa: 1 curr_seq: _GAAAUUCGGAGCAGCGCACUCCUCCUCCCAGCGCCCUCCGAUAGACUGACAACACUCCUCCUCCCAGUUGUCAGUCAUCAACAUGACGCCCACCGGAUCCUCCCCCGGUGGGCGUUUUGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAAAUUCGGAGCAGCGCACUCCUCCUCCCAGCGCCCUCCGAUAGACUGACAACACUCCUCCUCCCAGUUGUCAGUCAUCAACAUGACGCCCACCGGAUCCUCCCCCGGUGGGCGUUUUGG 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 120 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: 605 n_atoms_counter: 605 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((((..((((.............)))).))))))..((((((((((.............)))))))))).....((.((((((((((((........)))))))))))).))._ nucl1: 16, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 15, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 14, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 13, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 10, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 9, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 8, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 7, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 6, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 5, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 52, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 51, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 50, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 49, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 48, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 47, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 46, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 45, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 44, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 43, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 95, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 94, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 93, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 92, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 91, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 90, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 89, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 88, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 87, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 86, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 85, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 84, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 82, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 81, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 118 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 120.000000 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/Seq2_2-bafcbbe2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Seq2_2-bafcbbe2/inputs/seq.fa: 1 curr_seq: _GAAAUUCGGAGCAGCGCACUCCUCCUCCCAGCGCCCUCCGAUAGACUGACAACACUCCUCCUCCCAGUUGUCAGUCAUCAACAUGACGCCCACCGGAUCCUCCCCCGGUGGGCGUUUUGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAAAUUCGGAGCAGCGCACUCCUCCUCCCAGCGCCCUCCGAUAGACUGACAACACUCCUCCUCCCAGUUGUCAGUCAUCAACAUGACGCCCACCGGAUCCUCCCCCGGUGGGCGUUUUGG 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 120 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: 605 n_atoms_counter: 605 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((((..((((.............)))).))))))..((((((((((.............)))))))))).....((.((((((((((((........)))))))))))).))._ nucl1: 16, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 15, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 14, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 13, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 10, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 9, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 8, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 7, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 6, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 5, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 52, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 51, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 50, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 49, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 48, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 47, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 46, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 45, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 44, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 43, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 95, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 94, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 93, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 92, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 91, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 90, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 89, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 88, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 87, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 86, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 85, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 84, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 82, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 81, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 118 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 120.000000 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/Seq2_2-bafcbbe2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Seq2_2-bafcbbe2/inputs/seq.fa: 1 curr_seq: _GAAAUUCGGAGCAGCGCACUCCUCCUCCCAGCGCCCUCCGAUAGACUGACAACACUCCUCCUCCCAGUUGUCAGUCAUCAACAUGACGCCCACCGGAUCCUCCCCCGGUGGGCGUUUUGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAAAUUCGGAGCAGCGCACUCCUCCUCCCAGCGCCCUCCGAUAGACUGACAACACUCCUCCUCCCAGUUGUCAGUCAUCAACAUGACGCCCACCGGAUCCUCCCCCGGUGGGCGUUUUGG 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 120 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: 605 n_atoms_counter: 605 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((((..((((.............)))).))))))..((((((((((.............)))))))))).....((.((((((((((((........)))))))))))).))._ nucl1: 16, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 15, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 14, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 13, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 10, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 9, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 8, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 7, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 6, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 5, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 52, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 51, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 50, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 49, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 48, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 47, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 46, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 45, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 44, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 43, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 95, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 94, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 93, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 92, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 91, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 90, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 89, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 88, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 87, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 86, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 85, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 84, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 82, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 81, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 118 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 120.000000 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/Seq2_2-bafcbbe2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Seq2_2-bafcbbe2/inputs/seq.fa: 1 curr_seq: _GAAAUUCGGAGCAGCGCACUCCUCCUCCCAGCGCCCUCCGAUAGACUGACAACACUCCUCCUCCCAGUUGUCAGUCAUCAACAUGACGCCCACCGGAUCCUCCCCCGGUGGGCGUUUUGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAAAUUCGGAGCAGCGCACUCCUCCUCCCAGCGCCCUCCGAUAGACUGACAACACUCCUCCUCCCAGUUGUCAGUCAUCAACAUGACGCCCACCGGAUCCUCCCCCGGUGGGCGUUUUGG 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 120 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: 605 n_atoms_counter: 605 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((((..((((.............)))).))))))..((((((((((.............)))))))))).....((.((((((((((((........)))))))))))).))._ nucl1: 16, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 15, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 14, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 13, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 10, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 9, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 8, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 7, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 6, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 5, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 52, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 51, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 50, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 49, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 48, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 47, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 46, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 45, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 44, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 43, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 95, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 94, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 93, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 92, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 91, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 90, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 89, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 88, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 87, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 86, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 85, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 84, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 82, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 81, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 118 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 120.000000 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/Seq2_2-bafcbbe2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Seq2_2-bafcbbe2/inputs/seq.fa: 1 curr_seq: _GAAAUUCGGAGCAGCGCACUCCUCCUCCCAGCGCCCUCCGAUAGACUGACAACACUCCUCCUCCCAGUUGUCAGUCAUCAACAUGACGCCCACCGGAUCCUCCCCCGGUGGGCGUUUUGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAAAUUCGGAGCAGCGCACUCCUCCUCCCAGCGCCCUCCGAUAGACUGACAACACUCCUCCUCCCAGUUGUCAGUCAUCAACAUGACGCCCACCGGAUCCUCCCCCGGUGGGCGUUUUGG 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 120 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: 605 n_atoms_counter: 605 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((((..((((.............)))).))))))..((((((((((.............)))))))))).....((.((((((((((((........)))))))))))).))._ nucl1: 16, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 15, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 14, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 13, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 10, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 9, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 8, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 7, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 6, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 5, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 52, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 51, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 50, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 49, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 48, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 47, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 46, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 45, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 44, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 43, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 95, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 94, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 93, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 92, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 91, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 90, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 89, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 88, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 87, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 86, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 85, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 84, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 82, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 81, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 118 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 120.000000 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/Seq2_2-bafcbbe2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Seq2_2-bafcbbe2/inputs/seq.fa: 1 curr_seq: _GAAAUUCGGAGCAGCGCACUCCUCCUCCCAGCGCCCUCCGAUAGACUGACAACACUCCUCCUCCCAGUUGUCAGUCAUCAACAUGACGCCCACCGGAUCCUCCCCCGGUGGGCGUUUUGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAAAUUCGGAGCAGCGCACUCCUCCUCCCAGCGCCCUCCGAUAGACUGACAACACUCCUCCUCCCAGUUGUCAGUCAUCAACAUGACGCCCACCGGAUCCUCCCCCGGUGGGCGUUUUGG 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 120 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: 605 n_atoms_counter: 605 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((((..((((.............)))).))))))..((((((((((.............)))))))))).....((.((((((((((((........)))))))))))).))._ nucl1: 16, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 15, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 14, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 13, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 10, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 9, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 8, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 7, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 6, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 5, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 52, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 51, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 50, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 49, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 48, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 47, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 46, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 45, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 44, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 43, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 95, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 94, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 93, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 92, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 91, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 90, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 89, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 88, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 87, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 86, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 85, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 84, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 82, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 81, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 118 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 120.000000 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/Seq2_2-bafcbbe2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Seq2_2-bafcbbe2/inputs/seq.fa: 1 curr_seq: _GAAAUUCGGAGCAGCGCACUCCUCCUCCCAGCGCCCUCCGAUAGACUGACAACACUCCUCCUCCCAGUUGUCAGUCAUCAACAUGACGCCCACCGGAUCCUCCCCCGGUGGGCGUUUUGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GAAAUUCGGAGCAGCGCACUCCUCCUCCCAGCGCCCUCCGAUAGACUGACAACACUCCUCCUCCCAGUUGUCAGUCAUCAACAUGACGCCCACCGGAUCCUCCCCCGGUGGGCGUUUUGG 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 120 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: 605 n_atoms_counter: 605 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((((..((((.............)))).))))))..((((((((((.............)))))))))).....((.((((((((((((........)))))))))))).))._ nucl1: 16, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 15, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 14, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 13, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 10, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 9, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 8, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 7, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 6, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 5, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 52, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 51, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 50, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 49, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 48, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 47, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 46, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 45, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 44, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 43, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 95, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 94, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 93, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 92, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 91, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 90, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 89, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 88, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 87, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 86, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 85, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 84, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 82, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 81, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 118 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 120.000000 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: 2421.125525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2421.125525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.099220 (E_RNA) where: Base-Base interactions energy: -20.852 where: short stacking energy: -20.852 Base-Backbone interact. energy: -0.000 local terms energy: -467.246690 where: bonds (distance) C4'-P energy: -116.589 bonds (distance) P-C4' energy: -108.253 flat angles C4'-P-C4' energy: -88.107 flat angles P-C4'-P energy: -100.785 tors. eta vs tors. theta energy: -53.512 Dist. restrs. and SS energy: 2909.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 2421.125525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2421.125525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.099220 (E_RNA) where: Base-Base interactions energy: -20.852 where: short stacking energy: -20.852 Base-Backbone interact. energy: -0.000 local terms energy: -467.246690 where: bonds (distance) C4'-P energy: -116.589 bonds (distance) P-C4' energy: -108.253 flat angles C4'-P-C4' energy: -88.107 flat angles P-C4'-P energy: -100.785 tors. eta vs tors. theta energy: -53.512 Dist. restrs. and SS energy: 2909.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 2421.125525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2421.125525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.099220 (E_RNA) where: Base-Base interactions energy: -20.852 where: short stacking energy: -20.852 Base-Backbone interact. energy: -0.000 local terms energy: -467.246690 where: bonds (distance) C4'-P energy: -116.589 bonds (distance) P-C4' energy: -108.253 flat angles C4'-P-C4' energy: -88.107 flat angles P-C4'-P energy: -100.785 tors. eta vs tors. theta energy: -53.512 Dist. restrs. and SS energy: 2909.225 (S_DIST_RNA) chem. 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: 2421.125525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2421.125525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.099220 (E_RNA) where: Base-Base interactions energy: -20.852 where: short stacking energy: -20.852 Base-Backbone interact. energy: -0.000 local terms energy: -467.246690 where: bonds (distance) C4'-P energy: -116.589 bonds (distance) P-C4' energy: -108.253 flat angles C4'-P-C4' energy: -88.107 flat angles P-C4'-P energy: -100.785 tors. eta vs tors. theta energy: -53.512 Dist. restrs. and SS energy: 2909.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 2421.125525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2421.125525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.099220 (E_RNA) where: Base-Base interactions energy: -20.852 where: short stacking energy: -20.852 Base-Backbone interact. energy: -0.000 local terms energy: -467.246690 where: bonds (distance) C4'-P energy: -116.589 bonds (distance) P-C4' energy: -108.253 flat angles C4'-P-C4' energy: -88.107 flat angles P-C4'-P energy: -100.785 tors. eta vs tors. theta energy: -53.512 Dist. restrs. and SS energy: 2909.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 2421.125525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2421.125525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.099220 (E_RNA) where: Base-Base interactions energy: -20.852 where: short stacking energy: -20.852 Base-Backbone interact. energy: -0.000 local terms energy: -467.246690 where: bonds (distance) C4'-P energy: -116.589 bonds (distance) P-C4' energy: -108.253 flat angles C4'-P-C4' energy: -88.107 flat angles P-C4'-P energy: -100.785 tors. eta vs tors. theta energy: -53.512 Dist. restrs. and SS energy: 2909.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 2421.125525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2421.125525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.099220 (E_RNA) where: Base-Base interactions energy: -20.852 where: short stacking energy: -20.852 Base-Backbone interact. energy: -0.000 local terms energy: -467.246690 where: bonds (distance) C4'-P energy: -116.589 bonds (distance) P-C4' energy: -108.253 flat angles C4'-P-C4' energy: -88.107 flat angles P-C4'-P energy: -100.785 tors. eta vs tors. theta energy: -53.512 Dist. restrs. and SS energy: 2909.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 2421.125525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2421.125525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.099220 (E_RNA) where: Base-Base interactions energy: -20.852 where: short stacking energy: -20.852 Base-Backbone interact. energy: -0.000 local terms energy: -467.246690 where: bonds (distance) C4'-P energy: -116.589 bonds (distance) P-C4' energy: -108.253 flat angles C4'-P-C4' energy: -88.107 flat angles P-C4'-P energy: -100.785 tors. eta vs tors. theta energy: -53.512 Dist. restrs. and SS energy: 2909.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 2421.125525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2421.125525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.099220 (E_RNA) where: Base-Base interactions energy: -20.852 where: short stacking energy: -20.852 Base-Backbone interact. energy: -0.000 local terms energy: -467.246690 where: bonds (distance) C4'-P energy: -116.589 bonds (distance) P-C4' energy: -108.253 flat angles C4'-P-C4' energy: -88.107 flat angles P-C4'-P energy: -100.785 tors. eta vs tors. theta energy: -53.512 Dist. restrs. and SS energy: 2909.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 2421.125525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2421.125525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.099220 (E_RNA) where: Base-Base interactions energy: -20.852 where: short stacking energy: -20.852 Base-Backbone interact. energy: -0.000 local terms energy: -467.246690 where: bonds (distance) C4'-P energy: -116.589 bonds (distance) P-C4' energy: -108.253 flat angles C4'-P-C4' energy: -88.107 flat angles P-C4'-P energy: -100.785 tors. eta vs tors. theta energy: -53.512 Dist. restrs. and SS energy: 2909.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -866.201332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.201332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.928771 (E_RNA) where: Base-Base interactions energy: -588.151 where: short stacking energy: -264.344 Base-Backbone interact. energy: -0.946 local terms energy: -322.832333 where: bonds (distance) C4'-P energy: -68.755 bonds (distance) P-C4' energy: -75.905 flat angles C4'-P-C4' energy: -69.128 flat angles P-C4'-P energy: -45.945 tors. eta vs tors. theta energy: -63.099 Dist. restrs. and SS energy: 45.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -684.139894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.139894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.458078 (E_RNA) where: Base-Base interactions energy: -457.369 where: short stacking energy: -217.798 Base-Backbone interact. energy: -0.870 local terms energy: -309.219794 where: bonds (distance) C4'-P energy: -69.151 bonds (distance) P-C4' energy: -82.407 flat angles C4'-P-C4' energy: -70.230 flat angles P-C4'-P energy: -47.778 tors. eta vs tors. theta energy: -39.654 Dist. restrs. and SS energy: 83.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -678.776933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.776933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.796205 (E_RNA) where: Base-Base interactions energy: -503.916 where: short stacking energy: -209.672 Base-Backbone interact. energy: 2.703 local terms energy: -280.583315 where: bonds (distance) C4'-P energy: -63.992 bonds (distance) P-C4' energy: -74.610 flat angles C4'-P-C4' energy: -64.591 flat angles P-C4'-P energy: -36.838 tors. eta vs tors. theta energy: -40.552 Dist. restrs. and SS energy: 103.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -708.291520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.291520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.441764 (E_RNA) where: Base-Base interactions energy: -484.288 where: short stacking energy: -200.764 Base-Backbone interact. energy: -1.411 local terms energy: -284.742898 where: bonds (distance) C4'-P energy: -64.748 bonds (distance) P-C4' energy: -59.670 flat angles C4'-P-C4' energy: -73.959 flat angles P-C4'-P energy: -48.951 tors. eta vs tors. theta energy: -37.416 Dist. restrs. and SS energy: 62.150 (S_DIST_RNA) chem. 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: -781.264126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.264126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.789187 (E_RNA) where: Base-Base interactions energy: -514.216 where: short stacking energy: -215.288 Base-Backbone interact. energy: -1.213 local terms energy: -294.360863 where: bonds (distance) C4'-P energy: -70.849 bonds (distance) P-C4' energy: -65.615 flat angles C4'-P-C4' energy: -75.391 flat angles P-C4'-P energy: -39.108 tors. eta vs tors. theta energy: -43.398 Dist. restrs. and SS energy: 28.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -588.254841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.254841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.250449 (E_RNA) where: Base-Base interactions energy: -434.384 where: short stacking energy: -194.409 Base-Backbone interact. energy: 6.248 local terms energy: -252.114703 where: bonds (distance) C4'-P energy: -53.364 bonds (distance) P-C4' energy: -64.171 flat angles C4'-P-C4' energy: -60.898 flat angles P-C4'-P energy: -38.606 tors. eta vs tors. theta energy: -35.076 Dist. restrs. and SS energy: 91.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -632.813389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.813389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.920560 (E_RNA) where: Base-Base interactions energy: -409.874 where: short stacking energy: -198.660 Base-Backbone interact. energy: -0.850 local terms energy: -279.196472 where: bonds (distance) C4'-P energy: -70.292 bonds (distance) P-C4' energy: -75.341 flat angles C4'-P-C4' energy: -58.802 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 57.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -550.103344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.103344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.767752 (E_RNA) where: Base-Base interactions energy: -370.425 where: short stacking energy: -146.218 Base-Backbone interact. energy: -0.353 local terms energy: -211.989476 where: bonds (distance) C4'-P energy: -65.279 bonds (distance) P-C4' energy: -50.737 flat angles C4'-P-C4' energy: -47.401 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -23.165 Dist. restrs. and SS energy: 32.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -702.993222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.993222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.593714 (E_RNA) where: Base-Base interactions energy: -486.027 where: short stacking energy: -216.598 Base-Backbone interact. energy: 1.966 local terms energy: -239.532857 where: bonds (distance) C4'-P energy: -50.300 bonds (distance) P-C4' energy: -53.336 flat angles C4'-P-C4' energy: -54.980 flat angles P-C4'-P energy: -40.902 tors. eta vs tors. theta energy: -40.015 Dist. restrs. and SS energy: 20.600 (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: 2 Temperature: 1.350000 Total energy: -585.371834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.371834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.154440 (E_RNA) where: Base-Base interactions energy: -400.130 where: short stacking energy: -187.322 Base-Backbone interact. energy: 0.392 local terms energy: -232.416251 where: bonds (distance) C4'-P energy: -66.170 bonds (distance) P-C4' energy: -62.509 flat angles C4'-P-C4' energy: -51.999 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -35.042 Dist. restrs. and SS energy: 46.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -1001.084260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.084260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.006839 (E_RNA) where: Base-Base interactions energy: -645.225 where: short stacking energy: -296.957 Base-Backbone interact. energy: -0.433 local terms energy: -371.348806 where: bonds (distance) C4'-P energy: -79.909 bonds (distance) P-C4' energy: -79.731 flat angles C4'-P-C4' energy: -76.897 flat angles P-C4'-P energy: -58.379 tors. eta vs tors. theta energy: -76.433 Dist. restrs. and SS energy: 15.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -917.234148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.234148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.067338 (E_RNA) where: Base-Base interactions energy: -637.554 where: short stacking energy: -258.875 Base-Backbone interact. energy: -0.351 local terms energy: -294.163098 where: bonds (distance) C4'-P energy: -60.618 bonds (distance) P-C4' energy: -75.164 flat angles C4'-P-C4' energy: -63.597 flat angles P-C4'-P energy: -43.838 tors. eta vs tors. theta energy: -50.945 Dist. restrs. and SS energy: 14.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -897.988023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.988023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.849039 (E_RNA) where: Base-Base interactions energy: -614.057 where: short stacking energy: -236.136 Base-Backbone interact. energy: -2.421 local terms energy: -300.370184 where: bonds (distance) C4'-P energy: -63.799 bonds (distance) P-C4' energy: -73.707 flat angles C4'-P-C4' energy: -67.459 flat angles P-C4'-P energy: -48.723 tors. eta vs tors. theta energy: -46.681 Dist. restrs. and SS energy: 18.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -957.875602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.875602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.430228 (E_RNA) where: Base-Base interactions energy: -662.597 where: short stacking energy: -270.258 Base-Backbone interact. energy: 3.664 local terms energy: -305.497906 where: bonds (distance) C4'-P energy: -67.544 bonds (distance) P-C4' energy: -69.811 flat angles C4'-P-C4' energy: -69.667 flat angles P-C4'-P energy: -36.926 tors. eta vs tors. theta energy: -61.549 Dist. restrs. and SS energy: 6.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -865.519731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.519731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.904451 (E_RNA) where: Base-Base interactions energy: -577.803 where: short stacking energy: -238.221 Base-Backbone interact. energy: 0.796 local terms energy: -307.896643 where: bonds (distance) C4'-P energy: -63.588 bonds (distance) P-C4' energy: -75.964 flat angles C4'-P-C4' energy: -64.127 flat angles P-C4'-P energy: -46.143 tors. eta vs tors. theta energy: -58.075 Dist. restrs. and SS energy: 19.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -816.570896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.570896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.718409 (E_RNA) where: Base-Base interactions energy: -556.773 where: short stacking energy: -232.088 Base-Backbone interact. energy: -0.582 local terms energy: -288.364080 where: bonds (distance) C4'-P energy: -57.084 bonds (distance) P-C4' energy: -69.542 flat angles C4'-P-C4' energy: -70.504 flat angles P-C4'-P energy: -41.554 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 29.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -761.540816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.540816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.846378 (E_RNA) where: Base-Base interactions energy: -513.783 where: short stacking energy: -192.684 Base-Backbone interact. energy: 0.692 local terms energy: -268.756174 where: bonds (distance) C4'-P energy: -69.477 bonds (distance) P-C4' energy: -50.557 flat angles C4'-P-C4' energy: -74.426 flat angles P-C4'-P energy: -33.880 tors. eta vs tors. theta energy: -40.416 Dist. restrs. and SS energy: 20.306 (S_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: -878.337082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.337082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.895993 (E_RNA) where: Base-Base interactions energy: -608.758 where: short stacking energy: -255.098 Base-Backbone interact. energy: -0.749 local terms energy: -277.388464 where: bonds (distance) C4'-P energy: -54.333 bonds (distance) P-C4' energy: -60.476 flat angles C4'-P-C4' energy: -64.399 flat angles P-C4'-P energy: -39.577 tors. eta vs tors. theta energy: -58.604 Dist. restrs. and SS energy: 8.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -633.781182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.781182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.045287 (E_RNA) where: Base-Base interactions energy: -437.128 where: short stacking energy: -187.130 Base-Backbone interact. energy: 4.493 local terms energy: -222.410510 where: bonds (distance) C4'-P energy: -47.186 bonds (distance) P-C4' energy: -65.989 flat angles C4'-P-C4' energy: -52.559 flat angles P-C4'-P energy: -29.252 tors. eta vs tors. theta energy: -27.424 Dist. restrs. and SS energy: 21.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -742.068881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.068881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.332905 (E_RNA) where: Base-Base interactions energy: -509.656 where: short stacking energy: -198.354 Base-Backbone interact. energy: 0.078 local terms energy: -253.755289 where: bonds (distance) C4'-P energy: -61.135 bonds (distance) P-C4' energy: -59.114 flat angles C4'-P-C4' energy: -60.407 flat angles P-C4'-P energy: -41.246 tors. eta vs tors. theta energy: -31.853 Dist. restrs. and SS energy: 21.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -1052.832458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.832458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.990612 (E_RNA) where: Base-Base interactions energy: -692.090 where: short stacking energy: -299.029 Base-Backbone interact. energy: 0.407 local terms energy: -378.307906 where: bonds (distance) C4'-P energy: -78.119 bonds (distance) P-C4' energy: -78.198 flat angles C4'-P-C4' energy: -85.453 flat angles P-C4'-P energy: -53.924 tors. eta vs tors. theta energy: -82.615 Dist. restrs. and SS energy: 17.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -1031.073476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.073476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.454758 (E_RNA) where: Base-Base interactions energy: -684.716 where: short stacking energy: -294.197 Base-Backbone interact. energy: -0.367 local terms energy: -358.371561 where: bonds (distance) C4'-P energy: -75.665 bonds (distance) P-C4' energy: -77.755 flat angles C4'-P-C4' energy: -84.100 flat angles P-C4'-P energy: -48.799 tors. eta vs tors. theta energy: -72.052 Dist. restrs. and SS energy: 12.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -1021.953225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.953225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.226196 (E_RNA) where: Base-Base interactions energy: -693.254 where: short stacking energy: -299.666 Base-Backbone interact. energy: 0.275 local terms energy: -336.247708 where: bonds (distance) C4'-P energy: -71.956 bonds (distance) P-C4' energy: -74.722 flat angles C4'-P-C4' energy: -71.571 flat angles P-C4'-P energy: -41.320 tors. eta vs tors. theta energy: -76.680 Dist. restrs. and SS energy: 7.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -972.453191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.453191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.486545 (E_RNA) where: Base-Base interactions energy: -686.672 where: short stacking energy: -272.912 Base-Backbone interact. energy: -1.219 local terms energy: -295.595760 where: bonds (distance) C4'-P energy: -67.975 bonds (distance) P-C4' energy: -73.424 flat angles C4'-P-C4' energy: -61.862 flat angles P-C4'-P energy: -42.628 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 11.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -981.523033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.523033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.974395 (E_RNA) where: Base-Base interactions energy: -688.427 where: short stacking energy: -276.900 Base-Backbone interact. energy: -1.322 local terms energy: -303.225030 where: bonds (distance) C4'-P energy: -68.873 bonds (distance) P-C4' energy: -67.665 flat angles C4'-P-C4' energy: -55.749 flat angles P-C4'-P energy: -45.381 tors. eta vs tors. theta energy: -65.557 Dist. restrs. and SS energy: 11.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -856.978566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.978566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.183361 (E_RNA) where: Base-Base interactions energy: -586.380 where: short stacking energy: -265.860 Base-Backbone interact. energy: -0.876 local terms energy: -280.927693 where: bonds (distance) C4'-P energy: -40.851 bonds (distance) P-C4' energy: -63.430 flat angles C4'-P-C4' energy: -69.949 flat angles P-C4'-P energy: -43.019 tors. eta vs tors. theta energy: -63.679 Dist. restrs. and SS energy: 11.205 (S_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: -1025.305486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.305486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.794788 (E_RNA) where: Base-Base interactions energy: -710.178 where: short stacking energy: -301.112 Base-Backbone interact. energy: 0.597 local terms energy: -321.214497 where: bonds (distance) C4'-P energy: -65.468 bonds (distance) P-C4' energy: -69.498 flat angles C4'-P-C4' energy: -74.215 flat angles P-C4'-P energy: -37.448 tors. eta vs tors. theta energy: -74.586 Dist. restrs. and SS energy: 5.489 (S_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: 4 Temperature: 1.250000 Total energy: -818.926764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.926764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.326849 (E_RNA) where: Base-Base interactions energy: -556.124 where: short stacking energy: -224.638 Base-Backbone interact. energy: 1.391 local terms energy: -270.593721 where: bonds (distance) C4'-P energy: -55.715 bonds (distance) P-C4' energy: -60.921 flat angles C4'-P-C4' energy: -73.706 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -57.233 Dist. restrs. and SS energy: 6.400 (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: 4 Temperature: 1.300000 Total energy: -775.547469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.547469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.861443 (E_RNA) where: Base-Base interactions energy: -519.999 where: short stacking energy: -195.893 Base-Backbone interact. energy: 0.605 local terms energy: -266.467692 where: bonds (distance) C4'-P energy: -53.922 bonds (distance) P-C4' energy: -60.954 flat angles C4'-P-C4' energy: -72.783 flat angles P-C4'-P energy: -48.445 tors. eta vs tors. theta energy: -30.363 Dist. restrs. and SS energy: 10.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -641.730168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.730168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.081065 (E_RNA) where: Base-Base interactions energy: -403.157 where: short stacking energy: -163.038 Base-Backbone interact. energy: 0.374 local terms energy: -263.297212 where: bonds (distance) C4'-P energy: -55.337 bonds (distance) P-C4' energy: -68.436 flat angles C4'-P-C4' energy: -58.932 flat angles P-C4'-P energy: -44.400 tors. eta vs tors. theta energy: -36.193 Dist. restrs. and SS energy: 24.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -1088.840530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.840530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.118889 (E_RNA) where: Base-Base interactions energy: -748.122 where: short stacking energy: -315.768 Base-Backbone interact. energy: 0.403 local terms energy: -352.399544 where: bonds (distance) C4'-P energy: -70.615 bonds (distance) P-C4' energy: -73.524 flat angles C4'-P-C4' energy: -79.235 flat angles P-C4'-P energy: -49.331 tors. eta vs tors. theta energy: -79.695 Dist. restrs. and SS energy: 11.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -1073.259048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.259048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.845532 (E_RNA) where: Base-Base interactions energy: -745.328 where: short stacking energy: -322.992 Base-Backbone interact. energy: -0.782 local terms energy: -337.736335 where: bonds (distance) C4'-P energy: -70.137 bonds (distance) P-C4' energy: -71.688 flat angles C4'-P-C4' energy: -69.053 flat angles P-C4'-P energy: -48.243 tors. eta vs tors. theta energy: -78.615 Dist. restrs. and SS energy: 10.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -1070.520571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.520571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.501062 (E_RNA) where: Base-Base interactions energy: -722.776 where: short stacking energy: -324.933 Base-Backbone interact. energy: -1.103 local terms energy: -353.622247 where: bonds (distance) C4'-P energy: -68.071 bonds (distance) P-C4' energy: -75.828 flat angles C4'-P-C4' energy: -86.212 flat angles P-C4'-P energy: -44.043 tors. eta vs tors. theta energy: -79.468 Dist. restrs. and SS energy: 6.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -1019.561832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.561832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.376984 (E_RNA) where: Base-Base interactions energy: -707.129 where: short stacking energy: -303.795 Base-Backbone interact. energy: -0.028 local terms energy: -321.219368 where: bonds (distance) C4'-P energy: -64.155 bonds (distance) P-C4' energy: -60.516 flat angles C4'-P-C4' energy: -66.460 flat angles P-C4'-P energy: -54.265 tors. eta vs tors. theta energy: -75.823 Dist. restrs. and SS energy: 8.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -963.716364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.716364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.280237 (E_RNA) where: Base-Base interactions energy: -675.478 where: short stacking energy: -276.712 Base-Backbone interact. energy: -0.599 local terms energy: -297.203772 where: bonds (distance) C4'-P energy: -63.218 bonds (distance) P-C4' energy: -61.263 flat angles C4'-P-C4' energy: -69.552 flat angles P-C4'-P energy: -38.215 tors. eta vs tors. theta energy: -64.955 Dist. restrs. and SS energy: 9.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -1053.597972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.597972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.102863 (E_RNA) where: Base-Base interactions energy: -738.970 where: short stacking energy: -308.750 Base-Backbone interact. energy: -0.824 local terms energy: -317.309116 where: bonds (distance) C4'-P energy: -54.217 bonds (distance) P-C4' energy: -62.451 flat angles C4'-P-C4' energy: -65.171 flat angles P-C4'-P energy: -47.722 tors. eta vs tors. theta energy: -87.748 Dist. restrs. and SS energy: 3.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -823.189474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.189474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.890151 (E_RNA) where: Base-Base interactions energy: -553.652 where: short stacking energy: -256.064 Base-Backbone interact. energy: -0.613 local terms energy: -283.625727 where: bonds (distance) C4'-P energy: -58.423 bonds (distance) P-C4' energy: -61.768 flat angles C4'-P-C4' energy: -66.918 flat angles P-C4'-P energy: -45.998 tors. eta vs tors. theta energy: -50.519 Dist. restrs. and SS energy: 14.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -915.183904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.183904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.663382 (E_RNA) where: Base-Base interactions energy: -646.048 where: short stacking energy: -252.339 Base-Backbone interact. energy: 1.390 local terms energy: -277.004914 where: bonds (distance) C4'-P energy: -43.415 bonds (distance) P-C4' energy: -60.436 flat angles C4'-P-C4' energy: -72.985 flat angles P-C4'-P energy: -40.000 tors. eta vs tors. theta energy: -60.169 Dist. restrs. and SS energy: 6.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -845.840377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.840377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.228345 (E_RNA) where: Base-Base interactions energy: -583.526 where: short stacking energy: -244.251 Base-Backbone interact. energy: 0.383 local terms energy: -274.086189 where: bonds (distance) C4'-P energy: -56.392 bonds (distance) P-C4' energy: -76.121 flat angles C4'-P-C4' energy: -56.431 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -59.992 Dist. restrs. and SS energy: 11.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -667.710147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.710147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.051061 (E_RNA) where: Base-Base interactions energy: -471.711 where: short stacking energy: -206.913 Base-Backbone interact. energy: 0.497 local terms energy: -219.837089 where: bonds (distance) C4'-P energy: -36.481 bonds (distance) P-C4' energy: -54.472 flat angles C4'-P-C4' energy: -48.384 flat angles P-C4'-P energy: -42.469 tors. eta vs tors. theta energy: -38.031 Dist. restrs. and SS energy: 23.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -1118.353699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.353699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.414282 (E_RNA) where: Base-Base interactions energy: -756.342 where: short stacking energy: -341.267 Base-Backbone interact. energy: -0.994 local terms energy: -369.078010 where: bonds (distance) C4'-P energy: -70.363 bonds (distance) P-C4' energy: -72.545 flat angles C4'-P-C4' energy: -72.147 flat angles P-C4'-P energy: -57.919 tors. eta vs tors. theta energy: -96.104 Dist. restrs. and SS energy: 8.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -1094.376023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.376023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.070009 (E_RNA) where: Base-Base interactions energy: -750.241 where: short stacking energy: -330.953 Base-Backbone interact. energy: -1.290 local terms energy: -356.538884 where: bonds (distance) C4'-P energy: -78.654 bonds (distance) P-C4' energy: -61.988 flat angles C4'-P-C4' energy: -78.268 flat angles P-C4'-P energy: -51.166 tors. eta vs tors. theta energy: -86.462 Dist. restrs. and SS energy: 13.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -1071.940178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.940178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.600487 (E_RNA) where: Base-Base interactions energy: -732.766 where: short stacking energy: -326.469 Base-Backbone interact. energy: -0.291 local terms energy: -346.544323 where: bonds (distance) C4'-P energy: -70.155 bonds (distance) P-C4' energy: -71.832 flat angles C4'-P-C4' energy: -76.578 flat angles P-C4'-P energy: -46.283 tors. eta vs tors. theta energy: -81.696 Dist. restrs. and SS energy: 7.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -1062.845506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.845506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.883717 (E_RNA) where: Base-Base interactions energy: -725.335 where: short stacking energy: -294.758 Base-Backbone interact. energy: -1.209 local terms energy: -342.339286 where: bonds (distance) C4'-P energy: -71.230 bonds (distance) P-C4' energy: -74.776 flat angles C4'-P-C4' energy: -75.250 flat angles P-C4'-P energy: -51.591 tors. eta vs tors. theta energy: -69.492 Dist. restrs. and SS energy: 6.038 (S_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: -1149.057948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.057948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.522331 (E_RNA) where: Base-Base interactions energy: -790.920 where: short stacking energy: -335.858 Base-Backbone interact. energy: -0.342 local terms energy: -358.260211 where: bonds (distance) C4'-P energy: -63.626 bonds (distance) P-C4' energy: -77.343 flat angles C4'-P-C4' energy: -71.553 flat angles P-C4'-P energy: -55.327 tors. eta vs tors. theta energy: -90.411 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -988.922084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.922084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.744904 (E_RNA) where: Base-Base interactions energy: -701.559 where: short stacking energy: -303.704 Base-Backbone interact. energy: 2.561 local terms energy: -304.746787 where: bonds (distance) C4'-P energy: -63.207 bonds (distance) P-C4' energy: -65.709 flat angles C4'-P-C4' energy: -61.878 flat angles P-C4'-P energy: -40.451 tors. eta vs tors. theta energy: -73.502 Dist. restrs. and SS energy: 14.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -997.646925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.646925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.163229 (E_RNA) where: Base-Base interactions energy: -680.709 where: short stacking energy: -289.584 Base-Backbone interact. energy: 2.345 local terms energy: -324.798283 where: bonds (distance) C4'-P energy: -58.256 bonds (distance) P-C4' energy: -66.753 flat angles C4'-P-C4' energy: -68.547 flat angles P-C4'-P energy: -49.313 tors. eta vs tors. theta energy: -81.929 Dist. restrs. and SS energy: 5.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -848.822415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.822415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.456348 (E_RNA) where: Base-Base interactions energy: -572.137 where: short stacking energy: -239.442 Base-Backbone interact. energy: -0.534 local terms energy: -284.785302 where: bonds (distance) C4'-P energy: -54.142 bonds (distance) P-C4' energy: -62.934 flat angles C4'-P-C4' energy: -70.213 flat angles P-C4'-P energy: -44.783 tors. eta vs tors. theta energy: -52.714 Dist. restrs. and SS energy: 8.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -876.655253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.655253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.601204 (E_RNA) where: Base-Base interactions energy: -622.442 where: short stacking energy: -251.157 Base-Backbone interact. energy: -0.304 local terms energy: -261.854386 where: bonds (distance) C4'-P energy: -43.895 bonds (distance) P-C4' energy: -60.102 flat angles C4'-P-C4' energy: -63.319 flat angles P-C4'-P energy: -37.091 tors. eta vs tors. theta energy: -57.447 Dist. restrs. and SS energy: 7.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -781.233827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.233827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.463426 (E_RNA) where: Base-Base interactions energy: -544.266 where: short stacking energy: -220.557 Base-Backbone interact. energy: 0.036 local terms energy: -255.233766 where: bonds (distance) C4'-P energy: -62.793 bonds (distance) P-C4' energy: -62.013 flat angles C4'-P-C4' energy: -58.917 flat angles P-C4'-P energy: -34.457 tors. eta vs tors. theta energy: -37.054 Dist. restrs. and SS energy: 18.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -1112.857228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.857228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.746243 (E_RNA) where: Base-Base interactions energy: -747.022 where: short stacking energy: -339.976 Base-Backbone interact. energy: -0.995 local terms energy: -370.729527 where: bonds (distance) C4'-P energy: -63.990 bonds (distance) P-C4' energy: -86.204 flat angles C4'-P-C4' energy: -76.547 flat angles P-C4'-P energy: -62.300 tors. eta vs tors. theta energy: -81.688 Dist. restrs. and SS energy: 5.889 (S_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: 7 Temperature: 0.950000 Total energy: -1127.261907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.261907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.834201 (E_RNA) where: Base-Base interactions energy: -760.983 where: short stacking energy: -335.914 Base-Backbone interact. energy: -0.691 local terms energy: -368.160312 where: bonds (distance) C4'-P energy: -67.774 bonds (distance) P-C4' energy: -81.032 flat angles C4'-P-C4' energy: -81.617 flat angles P-C4'-P energy: -52.349 tors. eta vs tors. theta energy: -85.389 Dist. restrs. and SS energy: 2.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -1064.800119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.800119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.605219 (E_RNA) where: Base-Base interactions energy: -741.401 where: short stacking energy: -309.621 Base-Backbone interact. energy: -0.961 local terms energy: -328.243656 where: bonds (distance) C4'-P energy: -69.855 bonds (distance) P-C4' energy: -61.680 flat angles C4'-P-C4' energy: -76.095 flat angles P-C4'-P energy: -46.690 tors. eta vs tors. theta energy: -73.924 Dist. restrs. and SS energy: 5.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -1176.965823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.965823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.380079 (E_RNA) where: Base-Base interactions energy: -799.485 where: short stacking energy: -358.682 Base-Backbone interact. energy: -0.161 local terms energy: -379.734592 where: bonds (distance) C4'-P energy: -77.357 bonds (distance) P-C4' energy: -63.605 flat angles C4'-P-C4' energy: -76.442 flat angles P-C4'-P energy: -64.769 tors. eta vs tors. theta energy: -97.562 Dist. restrs. and SS energy: 2.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -1027.053052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.053052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.258648 (E_RNA) where: Base-Base interactions energy: -697.266 where: short stacking energy: -312.718 Base-Backbone interact. energy: -1.186 local terms energy: -341.806614 where: bonds (distance) C4'-P energy: -63.127 bonds (distance) P-C4' energy: -69.499 flat angles C4'-P-C4' energy: -73.109 flat angles P-C4'-P energy: -56.660 tors. eta vs tors. theta energy: -79.412 Dist. restrs. and SS energy: 13.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -1070.095902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.095902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.292856 (E_RNA) where: Base-Base interactions energy: -724.692 where: short stacking energy: -316.561 Base-Backbone interact. energy: -1.406 local terms energy: -346.195204 where: bonds (distance) C4'-P energy: -59.641 bonds (distance) P-C4' energy: -76.272 flat angles C4'-P-C4' energy: -76.897 flat angles P-C4'-P energy: -53.309 tors. eta vs tors. theta energy: -80.076 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -953.582808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.582808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.527638 (E_RNA) where: Base-Base interactions energy: -674.116 where: short stacking energy: -281.997 Base-Backbone interact. energy: -1.744 local terms energy: -285.667559 where: bonds (distance) C4'-P energy: -59.730 bonds (distance) P-C4' energy: -39.229 flat angles C4'-P-C4' energy: -71.880 flat angles P-C4'-P energy: -46.834 tors. eta vs tors. theta energy: -67.994 Dist. restrs. and SS energy: 7.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -867.657811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.657811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.498645 (E_RNA) where: Base-Base interactions energy: -593.296 where: short stacking energy: -225.970 Base-Backbone interact. energy: 0.063 local terms energy: -279.266000 where: bonds (distance) C4'-P energy: -66.851 bonds (distance) P-C4' energy: -53.605 flat angles C4'-P-C4' energy: -61.185 flat angles P-C4'-P energy: -45.140 tors. eta vs tors. theta energy: -52.485 Dist. restrs. and SS energy: 4.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -931.338655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.338655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.806474 (E_RNA) where: Base-Base interactions energy: -653.035 where: short stacking energy: -262.078 Base-Backbone interact. energy: -2.637 local terms energy: -283.135182 where: bonds (distance) C4'-P energy: -51.401 bonds (distance) P-C4' energy: -65.974 flat angles C4'-P-C4' energy: -71.056 flat angles P-C4'-P energy: -31.818 tors. eta vs tors. theta energy: -62.886 Dist. restrs. and SS energy: 7.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -778.407347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.407347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.181637 (E_RNA) where: Base-Base interactions energy: -558.840 where: short stacking energy: -220.228 Base-Backbone interact. energy: 6.432 local terms energy: -240.774295 where: bonds (distance) C4'-P energy: -55.233 bonds (distance) P-C4' energy: -53.761 flat angles C4'-P-C4' energy: -63.778 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -43.900 Dist. restrs. and SS energy: 14.774 (S_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: 8 Temperature: 0.900000 Total energy: -1195.482252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.482252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.072658 (E_RNA) where: Base-Base interactions energy: -804.072 where: short stacking energy: -366.880 Base-Backbone interact. energy: -2.189 local terms energy: -393.811541 where: bonds (distance) C4'-P energy: -74.483 bonds (distance) P-C4' energy: -70.725 flat angles C4'-P-C4' energy: -83.375 flat angles P-C4'-P energy: -62.041 tors. eta vs tors. theta energy: -103.187 Dist. restrs. and SS energy: 4.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -1073.140460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.140460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.943899 (E_RNA) where: Base-Base interactions energy: -704.493 where: short stacking energy: -305.424 Base-Backbone interact. energy: -0.883 local terms energy: -373.568181 where: bonds (distance) C4'-P energy: -82.550 bonds (distance) P-C4' energy: -73.938 flat angles C4'-P-C4' energy: -80.120 flat angles P-C4'-P energy: -52.169 tors. eta vs tors. theta energy: -84.791 Dist. restrs. and SS energy: 5.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -1220.761420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.761420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.810440 (E_RNA) where: Base-Base interactions energy: -810.543 where: short stacking energy: -348.935 Base-Backbone interact. energy: -0.892 local terms energy: -410.375220 where: bonds (distance) C4'-P energy: -75.970 bonds (distance) P-C4' energy: -79.545 flat angles C4'-P-C4' energy: -92.234 flat angles P-C4'-P energy: -58.779 tors. eta vs tors. theta energy: -103.848 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -1094.140229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.140229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.505385 (E_RNA) where: Base-Base interactions energy: -756.345 where: short stacking energy: -329.040 Base-Backbone interact. energy: -0.842 local terms energy: -348.317699 where: bonds (distance) C4'-P energy: -63.190 bonds (distance) P-C4' energy: -65.208 flat angles C4'-P-C4' energy: -76.217 flat angles P-C4'-P energy: -55.446 tors. eta vs tors. theta energy: -88.257 Dist. restrs. and SS energy: 11.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -1117.148989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.148989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.067429 (E_RNA) where: Base-Base interactions energy: -762.299 where: short stacking energy: -336.324 Base-Backbone interact. energy: -1.261 local terms energy: -355.506920 where: bonds (distance) C4'-P energy: -69.594 bonds (distance) P-C4' energy: -61.801 flat angles C4'-P-C4' energy: -77.707 flat angles P-C4'-P energy: -48.679 tors. eta vs tors. theta energy: -97.726 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -990.033267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.033267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.192236 (E_RNA) where: Base-Base interactions energy: -675.991 where: short stacking energy: -259.374 Base-Backbone interact. energy: -1.459 local terms energy: -318.742236 where: bonds (distance) C4'-P energy: -75.830 bonds (distance) P-C4' energy: -63.438 flat angles C4'-P-C4' energy: -73.493 flat angles P-C4'-P energy: -45.999 tors. eta vs tors. theta energy: -59.982 Dist. restrs. and SS energy: 6.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -1005.735811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.735811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.107260 (E_RNA) where: Base-Base interactions energy: -682.897 where: short stacking energy: -287.362 Base-Backbone interact. energy: -1.632 local terms energy: -329.577493 where: bonds (distance) C4'-P energy: -65.403 bonds (distance) P-C4' energy: -69.009 flat angles C4'-P-C4' energy: -70.995 flat angles P-C4'-P energy: -48.920 tors. eta vs tors. theta energy: -75.250 Dist. restrs. and SS energy: 8.371 (S_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: 8 Temperature: 1.250000 Total energy: -888.390793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.390793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.435275 (E_RNA) where: Base-Base interactions energy: -622.182 where: short stacking energy: -250.996 Base-Backbone interact. energy: 2.309 local terms energy: -285.561636 where: bonds (distance) C4'-P energy: -71.895 bonds (distance) P-C4' energy: -55.088 flat angles C4'-P-C4' energy: -66.089 flat angles P-C4'-P energy: -42.788 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 17.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -985.537593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.537593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.585065 (E_RNA) where: Base-Base interactions energy: -710.345 where: short stacking energy: -299.747 Base-Backbone interact. energy: -0.207 local terms energy: -291.033211 where: bonds (distance) C4'-P energy: -58.701 bonds (distance) P-C4' energy: -57.434 flat angles C4'-P-C4' energy: -55.678 flat angles P-C4'-P energy: -40.952 tors. eta vs tors. theta energy: -78.268 Dist. restrs. and SS energy: 16.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -822.995497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.995497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.401604 (E_RNA) where: Base-Base interactions energy: -557.497 where: short stacking energy: -216.002 Base-Backbone interact. energy: -1.338 local terms energy: -277.566279 where: bonds (distance) C4'-P energy: -51.889 bonds (distance) P-C4' energy: -72.851 flat angles C4'-P-C4' energy: -66.228 flat angles P-C4'-P energy: -40.437 tors. eta vs tors. theta energy: -46.161 Dist. restrs. and SS energy: 13.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -1188.434740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.434740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.094313 (E_RNA) where: Base-Base interactions energy: -798.052 where: short stacking energy: -357.374 Base-Backbone interact. energy: -0.616 local terms energy: -391.426880 where: bonds (distance) C4'-P energy: -80.734 bonds (distance) P-C4' energy: -74.233 flat angles C4'-P-C4' energy: -84.378 flat angles P-C4'-P energy: -56.298 tors. eta vs tors. theta energy: -95.783 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -1286.887189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.887189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.373475 (E_RNA) where: Base-Base interactions energy: -891.118 where: short stacking energy: -404.720 Base-Backbone interact. energy: -0.152 local terms energy: -396.103617 where: bonds (distance) C4'-P energy: -65.088 bonds (distance) P-C4' energy: -75.840 flat angles C4'-P-C4' energy: -79.683 flat angles P-C4'-P energy: -59.873 tors. eta vs tors. theta energy: -115.620 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -1072.621216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.621216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.201149 (E_RNA) where: Base-Base interactions energy: -705.948 where: short stacking energy: -298.524 Base-Backbone interact. energy: 1.805 local terms energy: -374.057552 where: bonds (distance) C4'-P energy: -78.128 bonds (distance) P-C4' energy: -73.059 flat angles C4'-P-C4' energy: -82.385 flat angles P-C4'-P energy: -60.201 tors. eta vs tors. theta energy: -80.284 Dist. restrs. and SS energy: 5.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -1136.052693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.052693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.905369 (E_RNA) where: Base-Base interactions energy: -769.777 where: short stacking energy: -343.444 Base-Backbone interact. energy: -0.788 local terms energy: -367.341150 where: bonds (distance) C4'-P energy: -62.791 bonds (distance) P-C4' energy: -67.350 flat angles C4'-P-C4' energy: -85.983 flat angles P-C4'-P energy: -49.513 tors. eta vs tors. theta energy: -101.705 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -1037.722246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.722246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.780720 (E_RNA) where: Base-Base interactions energy: -699.541 where: short stacking energy: -288.511 Base-Backbone interact. energy: -1.019 local terms energy: -342.220393 where: bonds (distance) C4'-P energy: -66.256 bonds (distance) P-C4' energy: -65.326 flat angles C4'-P-C4' energy: -68.623 flat angles P-C4'-P energy: -51.349 tors. eta vs tors. theta energy: -90.667 Dist. restrs. and SS energy: 5.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -1076.792099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.792099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.890084 (E_RNA) where: Base-Base interactions energy: -743.953 where: short stacking energy: -310.053 Base-Backbone interact. energy: -1.774 local terms energy: -334.163236 where: bonds (distance) C4'-P energy: -55.794 bonds (distance) P-C4' energy: -65.019 flat angles C4'-P-C4' energy: -79.837 flat angles P-C4'-P energy: -55.062 tors. eta vs tors. theta energy: -78.451 Dist. restrs. and SS energy: 3.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -1003.908349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.908349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.682168 (E_RNA) where: Base-Base interactions energy: -712.849 where: short stacking energy: -295.955 Base-Backbone interact. energy: 1.665 local terms energy: -295.497691 where: bonds (distance) C4'-P energy: -54.849 bonds (distance) P-C4' energy: -66.047 flat angles C4'-P-C4' energy: -62.872 flat angles P-C4'-P energy: -42.458 tors. eta vs tors. theta energy: -69.272 Dist. restrs. and SS energy: 2.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -986.423083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.423083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.533418 (E_RNA) where: Base-Base interactions energy: -679.265 where: short stacking energy: -282.065 Base-Backbone interact. energy: 2.728 local terms energy: -322.995558 where: bonds (distance) C4'-P energy: -65.392 bonds (distance) P-C4' energy: -72.905 flat angles C4'-P-C4' energy: -72.536 flat angles P-C4'-P energy: -34.508 tors. eta vs tors. theta energy: -77.654 Dist. restrs. and SS energy: 13.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -904.232573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.232573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.431889 (E_RNA) where: Base-Base interactions energy: -625.223 where: short stacking energy: -257.462 Base-Backbone interact. energy: -1.953 local terms energy: -287.256227 where: bonds (distance) C4'-P energy: -63.486 bonds (distance) P-C4' energy: -51.955 flat angles C4'-P-C4' energy: -64.881 flat angles P-C4'-P energy: -41.676 tors. eta vs tors. theta energy: -65.258 Dist. restrs. and SS energy: 10.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -844.658455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.658455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.028174 (E_RNA) where: Base-Base interactions energy: -579.326 where: short stacking energy: -239.570 Base-Backbone interact. energy: -1.774 local terms energy: -270.927973 where: bonds (distance) C4'-P energy: -58.976 bonds (distance) P-C4' energy: -52.657 flat angles C4'-P-C4' energy: -68.250 flat angles P-C4'-P energy: -43.254 tors. eta vs tors. theta energy: -47.790 Dist. restrs. and SS energy: 7.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -1354.811488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.811488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.063357 (E_RNA) where: Base-Base interactions energy: -921.585 where: short stacking energy: -425.631 Base-Backbone interact. energy: -0.345 local terms energy: -434.133726 where: bonds (distance) C4'-P energy: -75.934 bonds (distance) P-C4' energy: -83.012 flat angles C4'-P-C4' energy: -79.905 flat angles P-C4'-P energy: -65.058 tors. eta vs tors. theta energy: -130.226 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -1155.625262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.625262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.599869 (E_RNA) where: Base-Base interactions energy: -796.191 where: short stacking energy: -361.844 Base-Backbone interact. energy: -1.311 local terms energy: -360.097286 where: bonds (distance) C4'-P energy: -59.606 bonds (distance) P-C4' energy: -79.296 flat angles C4'-P-C4' energy: -81.987 flat angles P-C4'-P energy: -49.624 tors. eta vs tors. theta energy: -89.585 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -1171.396352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.396352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.909578 (E_RNA) where: Base-Base interactions energy: -809.806 where: short stacking energy: -356.297 Base-Backbone interact. energy: 0.007 local terms energy: -363.110201 where: bonds (distance) C4'-P energy: -68.758 bonds (distance) P-C4' energy: -69.892 flat angles C4'-P-C4' energy: -69.898 flat angles P-C4'-P energy: -59.585 tors. eta vs tors. theta energy: -94.977 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -1037.254732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.254732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.776732 (E_RNA) where: Base-Base interactions energy: -715.990 where: short stacking energy: -287.289 Base-Backbone interact. energy: -1.103 local terms energy: -322.683466 where: bonds (distance) C4'-P energy: -59.975 bonds (distance) P-C4' energy: -54.335 flat angles C4'-P-C4' energy: -80.561 flat angles P-C4'-P energy: -54.571 tors. eta vs tors. theta energy: -73.241 Dist. restrs. and SS energy: 2.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -1083.809142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.809142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.374756 (E_RNA) where: Base-Base interactions energy: -756.620 where: short stacking energy: -310.124 Base-Backbone interact. energy: -2.541 local terms energy: -328.214011 where: bonds (distance) C4'-P energy: -67.142 bonds (distance) P-C4' energy: -72.637 flat angles C4'-P-C4' energy: -66.805 flat angles P-C4'-P energy: -49.699 tors. eta vs tors. theta energy: -71.931 Dist. restrs. and SS energy: 3.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -1051.875192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.875192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.329770 (E_RNA) where: Base-Base interactions energy: -713.447 where: short stacking energy: -309.396 Base-Backbone interact. energy: 2.489 local terms energy: -345.371116 where: bonds (distance) C4'-P energy: -64.738 bonds (distance) P-C4' energy: -70.717 flat angles C4'-P-C4' energy: -85.146 flat angles P-C4'-P energy: -44.676 tors. eta vs tors. theta energy: -80.095 Dist. restrs. and SS energy: 4.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -1042.023573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.023573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.025538 (E_RNA) where: Base-Base interactions energy: -741.958 where: short stacking energy: -305.034 Base-Backbone interact. energy: 0.635 local terms energy: -307.702750 where: bonds (distance) C4'-P energy: -54.856 bonds (distance) P-C4' energy: -64.130 flat angles C4'-P-C4' energy: -67.673 flat angles P-C4'-P energy: -45.520 tors. eta vs tors. theta energy: -75.524 Dist. restrs. and SS energy: 7.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -951.617079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.617079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.960080 (E_RNA) where: Base-Base interactions energy: -679.179 where: short stacking energy: -275.756 Base-Backbone interact. energy: -0.338 local terms energy: -277.443700 where: bonds (distance) C4'-P energy: -46.130 bonds (distance) P-C4' energy: -52.646 flat angles C4'-P-C4' energy: -64.992 flat angles P-C4'-P energy: -40.788 tors. eta vs tors. theta energy: -72.888 Dist. restrs. and SS energy: 5.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -909.020029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.020029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.864972 (E_RNA) where: Base-Base interactions energy: -642.418 where: short stacking energy: -255.699 Base-Backbone interact. energy: 0.743 local terms energy: -274.190627 where: bonds (distance) C4'-P energy: -46.640 bonds (distance) P-C4' energy: -68.432 flat angles C4'-P-C4' energy: -63.436 flat angles P-C4'-P energy: -40.670 tors. eta vs tors. theta energy: -55.012 Dist. restrs. and SS energy: 6.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -890.278097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.278097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.304093 (E_RNA) where: Base-Base interactions energy: -610.487 where: short stacking energy: -247.654 Base-Backbone interact. energy: -0.067 local terms energy: -291.749826 where: bonds (distance) C4'-P energy: -53.891 bonds (distance) P-C4' energy: -68.616 flat angles C4'-P-C4' energy: -69.519 flat angles P-C4'-P energy: -41.124 tors. eta vs tors. theta energy: -58.601 Dist. restrs. and SS energy: 12.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -1350.971190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.971190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.272942 (E_RNA) where: Base-Base interactions energy: -906.807 where: short stacking energy: -404.756 Base-Backbone interact. energy: -0.237 local terms energy: -444.228891 where: bonds (distance) C4'-P energy: -81.776 bonds (distance) P-C4' energy: -76.366 flat angles C4'-P-C4' energy: -87.025 flat angles P-C4'-P energy: -71.161 tors. eta vs tors. theta energy: -127.901 Dist. restrs. and SS energy: 0.302 (S_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: 11 Temperature: 0.950000 Total energy: -1206.553409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.553409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.718966 (E_RNA) where: Base-Base interactions energy: -823.771 where: short stacking energy: -364.680 Base-Backbone interact. energy: -1.461 local terms energy: -382.487059 where: bonds (distance) C4'-P energy: -80.050 bonds (distance) P-C4' energy: -71.506 flat angles C4'-P-C4' energy: -80.086 flat angles P-C4'-P energy: -53.097 tors. eta vs tors. theta energy: -97.748 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -1101.586549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.586549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.001578 (E_RNA) where: Base-Base interactions energy: -750.908 where: short stacking energy: -334.516 Base-Backbone interact. energy: -0.963 local terms energy: -352.130230 where: bonds (distance) C4'-P energy: -68.581 bonds (distance) P-C4' energy: -78.684 flat angles C4'-P-C4' energy: -74.285 flat angles P-C4'-P energy: -39.661 tors. eta vs tors. theta energy: -90.919 Dist. restrs. and SS energy: 2.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -1173.316300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.316300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.955029 (E_RNA) where: Base-Base interactions energy: -804.371 where: short stacking energy: -349.755 Base-Backbone interact. energy: 0.051 local terms energy: -373.634413 where: bonds (distance) C4'-P energy: -76.185 bonds (distance) P-C4' energy: -77.973 flat angles C4'-P-C4' energy: -75.171 flat angles P-C4'-P energy: -48.593 tors. eta vs tors. theta energy: -95.712 Dist. restrs. and SS energy: 4.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -1035.312934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.312934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.833790 (E_RNA) where: Base-Base interactions energy: -706.393 where: short stacking energy: -280.801 Base-Backbone interact. energy: -0.543 local terms energy: -335.897585 where: bonds (distance) C4'-P energy: -64.762 bonds (distance) P-C4' energy: -76.260 flat angles C4'-P-C4' energy: -69.586 flat angles P-C4'-P energy: -40.953 tors. eta vs tors. theta energy: -84.336 Dist. restrs. and SS energy: 7.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -1065.107022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.107022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.738465 (E_RNA) where: Base-Base interactions energy: -730.110 where: short stacking energy: -298.993 Base-Backbone interact. energy: -2.131 local terms energy: -334.497662 where: bonds (distance) C4'-P energy: -59.127 bonds (distance) P-C4' energy: -70.827 flat angles C4'-P-C4' energy: -73.663 flat angles P-C4'-P energy: -48.066 tors. eta vs tors. theta energy: -82.815 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -1041.752211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.752211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.289313 (E_RNA) where: Base-Base interactions energy: -714.238 where: short stacking energy: -288.707 Base-Backbone interact. energy: -1.538 local terms energy: -331.513333 where: bonds (distance) C4'-P energy: -68.510 bonds (distance) P-C4' energy: -53.639 flat angles C4'-P-C4' energy: -73.928 flat angles P-C4'-P energy: -45.737 tors. eta vs tors. theta energy: -89.700 Dist. restrs. and SS energy: 5.537 (S_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: 11 Temperature: 1.250000 Total energy: -953.220666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.220666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.342476 (E_RNA) where: Base-Base interactions energy: -660.117 where: short stacking energy: -300.089 Base-Backbone interact. energy: -1.050 local terms energy: -301.175912 where: bonds (distance) C4'-P energy: -56.135 bonds (distance) P-C4' energy: -56.126 flat angles C4'-P-C4' energy: -68.735 flat angles P-C4'-P energy: -44.958 tors. eta vs tors. theta energy: -75.222 Dist. restrs. and SS energy: 9.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -941.332283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.332283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.481021 (E_RNA) where: Base-Base interactions energy: -673.692 where: short stacking energy: -284.528 Base-Backbone interact. energy: 2.760 local terms energy: -279.548913 where: bonds (distance) C4'-P energy: -51.642 bonds (distance) P-C4' energy: -52.526 flat angles C4'-P-C4' energy: -70.416 flat angles P-C4'-P energy: -38.955 tors. eta vs tors. theta energy: -66.010 Dist. restrs. and SS energy: 9.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -894.827039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.827039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.809991 (E_RNA) where: Base-Base interactions energy: -650.259 where: short stacking energy: -264.280 Base-Backbone interact. energy: -2.120 local terms energy: -256.431159 where: bonds (distance) C4'-P energy: -48.597 bonds (distance) P-C4' energy: -41.139 flat angles C4'-P-C4' energy: -64.836 flat angles P-C4'-P energy: -41.460 tors. eta vs tors. theta energy: -60.400 Dist. restrs. and SS energy: 13.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -1367.875557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.875557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.722724 (E_RNA) where: Base-Base interactions energy: -932.190 where: short stacking energy: -450.816 Base-Backbone interact. energy: -0.421 local terms energy: -436.112364 where: bonds (distance) C4'-P energy: -77.052 bonds (distance) P-C4' energy: -75.866 flat angles C4'-P-C4' energy: -90.673 flat angles P-C4'-P energy: -58.519 tors. eta vs tors. theta energy: -134.002 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -1221.565626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.565626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.383464 (E_RNA) where: Base-Base interactions energy: -830.373 where: short stacking energy: -383.555 Base-Backbone interact. energy: -0.297 local terms energy: -392.713131 where: bonds (distance) C4'-P energy: -64.264 bonds (distance) P-C4' energy: -79.408 flat angles C4'-P-C4' energy: -86.229 flat angles P-C4'-P energy: -54.356 tors. eta vs tors. theta energy: -108.456 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -1196.863480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.863480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.036163 (E_RNA) where: Base-Base interactions energy: -832.592 where: short stacking energy: -360.088 Base-Backbone interact. energy: -0.908 local terms energy: -365.536550 where: bonds (distance) C4'-P energy: -69.726 bonds (distance) P-C4' energy: -69.900 flat angles C4'-P-C4' energy: -76.334 flat angles P-C4'-P energy: -54.250 tors. eta vs tors. theta energy: -95.326 Dist. restrs. and SS energy: 2.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -1100.995163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.995163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.196079 (E_RNA) where: Base-Base interactions energy: -761.698 where: short stacking energy: -343.713 Base-Backbone interact. energy: 7.913 local terms energy: -351.410720 where: bonds (distance) C4'-P energy: -63.495 bonds (distance) P-C4' energy: -74.024 flat angles C4'-P-C4' energy: -68.001 flat angles P-C4'-P energy: -61.753 tors. eta vs tors. theta energy: -84.137 Dist. restrs. and SS energy: 4.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -1051.288105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.288105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.789063 (E_RNA) where: Base-Base interactions energy: -714.008 where: short stacking energy: -314.953 Base-Backbone interact. energy: -0.805 local terms energy: -341.975664 where: bonds (distance) C4'-P energy: -67.302 bonds (distance) P-C4' energy: -67.656 flat angles C4'-P-C4' energy: -79.299 flat angles P-C4'-P energy: -43.956 tors. eta vs tors. theta energy: -83.763 Dist. restrs. and SS energy: 5.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -962.093968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.093968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.352232 (E_RNA) where: Base-Base interactions energy: -636.783 where: short stacking energy: -249.772 Base-Backbone interact. energy: -1.673 local terms energy: -326.896306 where: bonds (distance) C4'-P energy: -69.066 bonds (distance) P-C4' energy: -70.128 flat angles C4'-P-C4' energy: -72.799 flat angles P-C4'-P energy: -52.397 tors. eta vs tors. theta energy: -62.506 Dist. restrs. and SS energy: 3.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -1089.112727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.112727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.352149 (E_RNA) where: Base-Base interactions energy: -749.495 where: short stacking energy: -309.743 Base-Backbone interact. energy: -1.269 local terms energy: -344.588143 where: bonds (distance) C4'-P energy: -64.802 bonds (distance) P-C4' energy: -69.557 flat angles C4'-P-C4' energy: -66.974 flat angles P-C4'-P energy: -57.559 tors. eta vs tors. theta energy: -85.695 Dist. restrs. and SS energy: 6.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -960.887617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.887617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.844384 (E_RNA) where: Base-Base interactions energy: -658.188 where: short stacking energy: -275.660 Base-Backbone interact. energy: -1.451 local terms energy: -304.205478 where: bonds (distance) C4'-P energy: -63.792 bonds (distance) P-C4' energy: -69.317 flat angles C4'-P-C4' energy: -65.244 flat angles P-C4'-P energy: -44.986 tors. eta vs tors. theta energy: -60.866 Dist. restrs. and SS energy: 2.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -909.855719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.855719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.005489 (E_RNA) where: Base-Base interactions energy: -630.805 where: short stacking energy: -257.878 Base-Backbone interact. energy: 1.261 local terms energy: -287.460934 where: bonds (distance) C4'-P energy: -54.340 bonds (distance) P-C4' energy: -62.392 flat angles C4'-P-C4' energy: -71.780 flat angles P-C4'-P energy: -34.756 tors. eta vs tors. theta energy: -64.193 Dist. restrs. and SS energy: 7.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -936.024852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.024852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.567464 (E_RNA) where: Base-Base interactions energy: -655.662 where: short stacking energy: -281.848 Base-Backbone interact. energy: 0.241 local terms energy: -286.146344 where: bonds (distance) C4'-P energy: -42.637 bonds (distance) P-C4' energy: -63.840 flat angles C4'-P-C4' energy: -72.699 flat angles P-C4'-P energy: -33.148 tors. eta vs tors. theta energy: -73.823 Dist. restrs. and SS energy: 5.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -1361.557665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.557665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.088219 (E_RNA) where: Base-Base interactions energy: -939.369 where: short stacking energy: -457.493 Base-Backbone interact. energy: -1.294 local terms energy: -421.425210 where: bonds (distance) C4'-P energy: -72.598 bonds (distance) P-C4' energy: -68.840 flat angles C4'-P-C4' energy: -89.380 flat angles P-C4'-P energy: -52.264 tors. eta vs tors. theta energy: -138.343 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -1253.155795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.155795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.379236 (E_RNA) where: Base-Base interactions energy: -870.163 where: short stacking energy: -374.411 Base-Backbone interact. energy: -1.901 local terms energy: -383.316025 where: bonds (distance) C4'-P energy: -69.326 bonds (distance) P-C4' energy: -74.497 flat angles C4'-P-C4' energy: -84.573 flat angles P-C4'-P energy: -53.101 tors. eta vs tors. theta energy: -101.818 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -1213.764834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.764834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.257611 (E_RNA) where: Base-Base interactions energy: -816.285 where: short stacking energy: -381.301 Base-Backbone interact. energy: 0.546 local terms energy: -399.518258 where: bonds (distance) C4'-P energy: -61.445 bonds (distance) P-C4' energy: -79.300 flat angles C4'-P-C4' energy: -85.317 flat angles P-C4'-P energy: -63.904 tors. eta vs tors. theta energy: -109.553 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -1133.214839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.214839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.671843 (E_RNA) where: Base-Base interactions energy: -759.013 where: short stacking energy: -329.721 Base-Backbone interact. energy: -0.090 local terms energy: -376.568193 where: bonds (distance) C4'-P energy: -71.186 bonds (distance) P-C4' energy: -82.347 flat angles C4'-P-C4' energy: -70.900 flat angles P-C4'-P energy: -60.906 tors. eta vs tors. theta energy: -91.229 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -1055.180198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.180198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.910641 (E_RNA) where: Base-Base interactions energy: -727.796 where: short stacking energy: -297.053 Base-Backbone interact. energy: -0.903 local terms energy: -330.211897 where: bonds (distance) C4'-P energy: -65.489 bonds (distance) P-C4' energy: -66.254 flat angles C4'-P-C4' energy: -74.454 flat angles P-C4'-P energy: -50.845 tors. eta vs tors. theta energy: -73.171 Dist. restrs. and SS energy: 3.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -1092.673467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.673467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.639041 (E_RNA) where: Base-Base interactions energy: -740.382 where: short stacking energy: -323.105 Base-Backbone interact. energy: -2.198 local terms energy: -357.058207 where: bonds (distance) C4'-P energy: -72.473 bonds (distance) P-C4' energy: -72.618 flat angles C4'-P-C4' energy: -76.762 flat angles P-C4'-P energy: -47.921 tors. eta vs tors. theta energy: -87.284 Dist. restrs. and SS energy: 6.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -1002.825115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.825115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.759041 (E_RNA) where: Base-Base interactions energy: -676.963 where: short stacking energy: -293.080 Base-Backbone interact. energy: -0.908 local terms energy: -330.887753 where: bonds (distance) C4'-P energy: -62.462 bonds (distance) P-C4' energy: -72.298 flat angles C4'-P-C4' energy: -77.318 flat angles P-C4'-P energy: -40.424 tors. eta vs tors. theta energy: -78.386 Dist. restrs. and SS energy: 5.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -963.457963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.457963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.144396 (E_RNA) where: Base-Base interactions energy: -684.209 where: short stacking energy: -279.668 Base-Backbone interact. energy: -1.663 local terms energy: -283.272964 where: bonds (distance) C4'-P energy: -58.286 bonds (distance) P-C4' energy: -54.839 flat angles C4'-P-C4' energy: -63.005 flat angles P-C4'-P energy: -32.283 tors. eta vs tors. theta energy: -74.860 Dist. restrs. and SS energy: 5.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -933.849536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.849536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.544581 (E_RNA) where: Base-Base interactions energy: -654.712 where: short stacking energy: -269.321 Base-Backbone interact. energy: 2.189 local terms energy: -287.021901 where: bonds (distance) C4'-P energy: -64.650 bonds (distance) P-C4' energy: -55.045 flat angles C4'-P-C4' energy: -64.365 flat angles P-C4'-P energy: -41.541 tors. eta vs tors. theta energy: -61.421 Dist. restrs. and SS energy: 5.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -968.348133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.348133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.299223 (E_RNA) where: Base-Base interactions energy: -683.136 where: short stacking energy: -282.547 Base-Backbone interact. energy: -1.125 local terms energy: -288.037737 where: bonds (distance) C4'-P energy: -59.918 bonds (distance) P-C4' energy: -47.760 flat angles C4'-P-C4' energy: -69.053 flat angles P-C4'-P energy: -41.214 tors. eta vs tors. theta energy: -70.093 Dist. restrs. and SS energy: 3.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -1361.679451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.679451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.932670 (E_RNA) where: Base-Base interactions energy: -919.501 where: short stacking energy: -436.448 Base-Backbone interact. energy: -0.172 local terms energy: -443.259412 where: bonds (distance) C4'-P energy: -76.751 bonds (distance) P-C4' energy: -74.381 flat angles C4'-P-C4' energy: -93.338 flat angles P-C4'-P energy: -66.879 tors. eta vs tors. theta energy: -131.909 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -1256.661230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.661230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.716213 (E_RNA) where: Base-Base interactions energy: -874.814 where: short stacking energy: -398.572 Base-Backbone interact. energy: -0.455 local terms energy: -383.447747 where: bonds (distance) C4'-P energy: -71.177 bonds (distance) P-C4' energy: -62.736 flat angles C4'-P-C4' energy: -82.937 flat angles P-C4'-P energy: -56.612 tors. eta vs tors. theta energy: -109.986 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -1200.759028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.759028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.435280 (E_RNA) where: Base-Base interactions energy: -823.307 where: short stacking energy: -365.192 Base-Backbone interact. energy: -0.415 local terms energy: -379.713506 where: bonds (distance) C4'-P energy: -72.570 bonds (distance) P-C4' energy: -68.652 flat angles C4'-P-C4' energy: -79.131 flat angles P-C4'-P energy: -52.660 tors. eta vs tors. theta energy: -106.700 Dist. restrs. and SS energy: 2.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -1125.664842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.664842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.727358 (E_RNA) where: Base-Base interactions energy: -766.975 where: short stacking energy: -334.819 Base-Backbone interact. energy: -1.519 local terms energy: -363.233762 where: bonds (distance) C4'-P energy: -63.494 bonds (distance) P-C4' energy: -80.083 flat angles C4'-P-C4' energy: -77.879 flat angles P-C4'-P energy: -47.736 tors. eta vs tors. theta energy: -94.041 Dist. restrs. and SS energy: 6.063 (S_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: -1118.855203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.855203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.940507 (E_RNA) where: Base-Base interactions energy: -772.707 where: short stacking energy: -315.736 Base-Backbone interact. energy: -1.453 local terms energy: -350.779959 where: bonds (distance) C4'-P energy: -65.911 bonds (distance) P-C4' energy: -65.678 flat angles C4'-P-C4' energy: -73.231 flat angles P-C4'-P energy: -55.946 tors. eta vs tors. theta energy: -90.014 Dist. restrs. and SS energy: 6.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -1060.017923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.017923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.256200 (E_RNA) where: Base-Base interactions energy: -740.375 where: short stacking energy: -315.281 Base-Backbone interact. energy: -1.794 local terms energy: -320.087253 where: bonds (distance) C4'-P energy: -69.551 bonds (distance) P-C4' energy: -69.221 flat angles C4'-P-C4' energy: -71.146 flat angles P-C4'-P energy: -42.115 tors. eta vs tors. theta energy: -68.055 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -993.199930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.199930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.854951 (E_RNA) where: Base-Base interactions energy: -675.839 where: short stacking energy: -275.592 Base-Backbone interact. energy: -2.334 local terms energy: -322.681657 where: bonds (distance) C4'-P energy: -64.763 bonds (distance) P-C4' energy: -74.070 flat angles C4'-P-C4' energy: -69.834 flat angles P-C4'-P energy: -40.369 tors. eta vs tors. theta energy: -73.646 Dist. restrs. and SS energy: 7.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -978.458856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.458856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.110242 (E_RNA) where: Base-Base interactions energy: -692.558 where: short stacking energy: -271.401 Base-Backbone interact. energy: 1.892 local terms energy: -295.444089 where: bonds (distance) C4'-P energy: -60.636 bonds (distance) P-C4' energy: -61.874 flat angles C4'-P-C4' energy: -73.149 flat angles P-C4'-P energy: -35.134 tors. eta vs tors. theta energy: -64.651 Dist. restrs. and SS energy: 7.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -982.278165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.278165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.590139 (E_RNA) where: Base-Base interactions energy: -671.452 where: short stacking energy: -271.712 Base-Backbone interact. energy: -1.256 local terms energy: -310.882134 where: bonds (distance) C4'-P energy: -63.213 bonds (distance) P-C4' energy: -72.408 flat angles C4'-P-C4' energy: -74.475 flat angles P-C4'-P energy: -37.341 tors. eta vs tors. theta energy: -63.445 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -962.128595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.128595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.940904 (E_RNA) where: Base-Base interactions energy: -681.984 where: short stacking energy: -268.627 Base-Backbone interact. energy: 0.944 local terms energy: -283.900742 where: bonds (distance) C4'-P energy: -53.870 bonds (distance) P-C4' energy: -64.485 flat angles C4'-P-C4' energy: -69.220 flat angles P-C4'-P energy: -48.247 tors. eta vs tors. theta energy: -48.079 Dist. restrs. and SS energy: 2.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -1369.501565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.501565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.075120 (E_RNA) where: Base-Base interactions energy: -934.953 where: short stacking energy: -448.748 Base-Backbone interact. energy: -1.242 local terms energy: -433.880610 where: bonds (distance) C4'-P energy: -78.387 bonds (distance) P-C4' energy: -71.324 flat angles C4'-P-C4' energy: -91.446 flat angles P-C4'-P energy: -58.345 tors. eta vs tors. theta energy: -134.379 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -1282.137169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.137169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.010088 (E_RNA) where: Base-Base interactions energy: -872.470 where: short stacking energy: -377.564 Base-Backbone interact. energy: -1.829 local terms energy: -410.711680 where: bonds (distance) C4'-P energy: -75.154 bonds (distance) P-C4' energy: -77.923 flat angles C4'-P-C4' energy: -88.547 flat angles P-C4'-P energy: -52.774 tors. eta vs tors. theta energy: -116.314 Dist. restrs. and SS energy: 2.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -1208.701543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.701543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.083718 (E_RNA) where: Base-Base interactions energy: -819.669 where: short stacking energy: -384.052 Base-Backbone interact. energy: -0.495 local terms energy: -391.920314 where: bonds (distance) C4'-P energy: -77.175 bonds (distance) P-C4' energy: -76.903 flat angles C4'-P-C4' energy: -76.269 flat angles P-C4'-P energy: -48.076 tors. eta vs tors. theta energy: -113.497 Dist. restrs. and SS energy: 3.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -1153.756851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.756851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.006685 (E_RNA) where: Base-Base interactions energy: -783.530 where: short stacking energy: -335.001 Base-Backbone interact. energy: -1.816 local terms energy: -375.661031 where: bonds (distance) C4'-P energy: -72.108 bonds (distance) P-C4' energy: -72.159 flat angles C4'-P-C4' energy: -81.067 flat angles P-C4'-P energy: -55.771 tors. eta vs tors. theta energy: -94.556 Dist. restrs. and SS energy: 7.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -1105.630541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.630541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.584805 (E_RNA) where: Base-Base interactions energy: -749.144 where: short stacking energy: -332.315 Base-Backbone interact. energy: -1.004 local terms energy: -361.435957 where: bonds (distance) C4'-P energy: -69.864 bonds (distance) P-C4' energy: -67.336 flat angles C4'-P-C4' energy: -73.325 flat angles P-C4'-P energy: -60.320 tors. eta vs tors. theta energy: -90.591 Dist. restrs. and SS energy: 5.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -1061.165273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.165273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.860932 (E_RNA) where: Base-Base interactions energy: -745.910 where: short stacking energy: -312.711 Base-Backbone interact. energy: 0.372 local terms energy: -320.322289 where: bonds (distance) C4'-P energy: -54.041 bonds (distance) P-C4' energy: -68.169 flat angles C4'-P-C4' energy: -66.343 flat angles P-C4'-P energy: -52.942 tors. eta vs tors. theta energy: -78.827 Dist. restrs. and SS energy: 4.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -1025.875890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.875890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.402053 (E_RNA) where: Base-Base interactions energy: -728.904 where: short stacking energy: -318.528 Base-Backbone interact. energy: 0.661 local terms energy: -303.158413 where: bonds (distance) C4'-P energy: -59.828 bonds (distance) P-C4' energy: -58.039 flat angles C4'-P-C4' energy: -64.155 flat angles P-C4'-P energy: -44.347 tors. eta vs tors. theta energy: -76.790 Dist. restrs. and SS energy: 5.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -1049.421991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.421991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.286549 (E_RNA) where: Base-Base interactions energy: -728.801 where: short stacking energy: -301.060 Base-Backbone interact. energy: -1.801 local terms energy: -320.683903 where: bonds (distance) C4'-P energy: -66.277 bonds (distance) P-C4' energy: -62.576 flat angles C4'-P-C4' energy: -68.368 flat angles P-C4'-P energy: -40.923 tors. eta vs tors. theta energy: -82.540 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -986.477864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.477864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.099081 (E_RNA) where: Base-Base interactions energy: -692.259 where: short stacking energy: -277.966 Base-Backbone interact. energy: -2.077 local terms energy: -297.762829 where: bonds (distance) C4'-P energy: -70.419 bonds (distance) P-C4' energy: -53.426 flat angles C4'-P-C4' energy: -61.114 flat angles P-C4'-P energy: -49.590 tors. eta vs tors. theta energy: -63.214 Dist. restrs. and SS energy: 5.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -994.365387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.365387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.135702 (E_RNA) where: Base-Base interactions energy: -684.488 where: short stacking energy: -270.745 Base-Backbone interact. energy: 3.493 local terms energy: -314.141056 where: bonds (distance) C4'-P energy: -65.908 bonds (distance) P-C4' energy: -65.270 flat angles C4'-P-C4' energy: -67.054 flat angles P-C4'-P energy: -46.249 tors. eta vs tors. theta energy: -69.660 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -1355.327655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.327655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.069884 (E_RNA) where: Base-Base interactions energy: -938.740 where: short stacking energy: -432.662 Base-Backbone interact. energy: -0.852 local terms energy: -416.477657 where: bonds (distance) C4'-P energy: -69.360 bonds (distance) P-C4' energy: -72.599 flat angles C4'-P-C4' energy: -84.956 flat angles P-C4'-P energy: -65.424 tors. eta vs tors. theta energy: -124.139 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -1263.083014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.083014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.249674 (E_RNA) where: Base-Base interactions energy: -863.262 where: short stacking energy: -405.560 Base-Backbone interact. energy: -1.073 local terms energy: -400.915476 where: bonds (distance) C4'-P energy: -62.813 bonds (distance) P-C4' energy: -72.667 flat angles C4'-P-C4' energy: -85.757 flat angles P-C4'-P energy: -61.070 tors. eta vs tors. theta energy: -118.609 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -1246.057781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.057781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.786792 (E_RNA) where: Base-Base interactions energy: -859.654 where: short stacking energy: -379.263 Base-Backbone interact. energy: 0.811 local terms energy: -389.943869 where: bonds (distance) C4'-P energy: -74.692 bonds (distance) P-C4' energy: -63.738 flat angles C4'-P-C4' energy: -81.817 flat angles P-C4'-P energy: -60.825 tors. eta vs tors. theta energy: -108.872 Dist. restrs. and SS energy: 2.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -1200.241425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.241425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.752310 (E_RNA) where: Base-Base interactions energy: -831.267 where: short stacking energy: -362.392 Base-Backbone interact. energy: -1.769 local terms energy: -373.715752 where: bonds (distance) C4'-P energy: -72.236 bonds (distance) P-C4' energy: -77.564 flat angles C4'-P-C4' energy: -75.880 flat angles P-C4'-P energy: -48.989 tors. eta vs tors. theta energy: -99.047 Dist. restrs. and SS energy: 6.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -1102.192665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.192665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.081529 (E_RNA) where: Base-Base interactions energy: -761.355 where: short stacking energy: -335.725 Base-Backbone interact. energy: -1.783 local terms energy: -343.943370 where: bonds (distance) C4'-P energy: -68.720 bonds (distance) P-C4' energy: -70.675 flat angles C4'-P-C4' energy: -68.718 flat angles P-C4'-P energy: -43.809 tors. eta vs tors. theta energy: -92.022 Dist. restrs. and SS energy: 4.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -1058.550282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.550282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.749018 (E_RNA) where: Base-Base interactions energy: -752.571 where: short stacking energy: -314.185 Base-Backbone interact. energy: 0.785 local terms energy: -307.963258 where: bonds (distance) C4'-P energy: -56.235 bonds (distance) P-C4' energy: -49.744 flat angles C4'-P-C4' energy: -73.202 flat angles P-C4'-P energy: -46.783 tors. eta vs tors. theta energy: -82.000 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -1085.093411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.093411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.034677 (E_RNA) where: Base-Base interactions energy: -757.313 where: short stacking energy: -307.431 Base-Backbone interact. energy: -0.728 local terms energy: -327.993619 where: bonds (distance) C4'-P energy: -41.664 bonds (distance) P-C4' energy: -76.151 flat angles C4'-P-C4' energy: -83.902 flat angles P-C4'-P energy: -41.853 tors. eta vs tors. theta energy: -84.424 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -957.614201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.614201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.895686 (E_RNA) where: Base-Base interactions energy: -673.156 where: short stacking energy: -275.316 Base-Backbone interact. energy: -0.859 local terms energy: -289.880615 where: bonds (distance) C4'-P energy: -59.368 bonds (distance) P-C4' energy: -58.387 flat angles C4'-P-C4' energy: -62.018 flat angles P-C4'-P energy: -45.742 tors. eta vs tors. theta energy: -64.366 Dist. restrs. and SS energy: 6.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -1044.839026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.839026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.729505 (E_RNA) where: Base-Base interactions energy: -730.681 where: short stacking energy: -299.946 Base-Backbone interact. energy: -1.946 local terms energy: -313.102294 where: bonds (distance) C4'-P energy: -54.432 bonds (distance) P-C4' energy: -64.190 flat angles C4'-P-C4' energy: -66.965 flat angles P-C4'-P energy: -46.024 tors. eta vs tors. theta energy: -81.491 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -927.125772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.125772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.888396 (E_RNA) where: Base-Base interactions energy: -641.694 where: short stacking energy: -255.821 Base-Backbone interact. energy: 2.175 local terms energy: -295.369097 where: bonds (distance) C4'-P energy: -62.060 bonds (distance) P-C4' energy: -66.759 flat angles C4'-P-C4' energy: -61.084 flat angles P-C4'-P energy: -42.067 tors. eta vs tors. theta energy: -63.399 Dist. restrs. and SS energy: 7.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -1353.928152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.928152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.262944 (E_RNA) where: Base-Base interactions energy: -933.744 where: short stacking energy: -421.986 Base-Backbone interact. energy: 0.503 local terms energy: -421.021379 where: bonds (distance) C4'-P energy: -67.706 bonds (distance) P-C4' energy: -69.676 flat angles C4'-P-C4' energy: -89.768 flat angles P-C4'-P energy: -64.369 tors. eta vs tors. theta energy: -129.503 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -1275.493865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.493865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.062278 (E_RNA) where: Base-Base interactions energy: -862.476 where: short stacking energy: -376.728 Base-Backbone interact. energy: 2.070 local terms energy: -417.655684 where: bonds (distance) C4'-P energy: -84.097 bonds (distance) P-C4' energy: -62.894 flat angles C4'-P-C4' energy: -91.632 flat angles P-C4'-P energy: -67.432 tors. eta vs tors. theta energy: -111.601 Dist. restrs. and SS energy: 2.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -1226.742128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.742128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.334911 (E_RNA) where: Base-Base interactions energy: -838.800 where: short stacking energy: -364.814 Base-Backbone interact. energy: -3.012 local terms energy: -386.522305 where: bonds (distance) C4'-P energy: -82.306 bonds (distance) P-C4' energy: -66.682 flat angles C4'-P-C4' energy: -85.462 flat angles P-C4'-P energy: -52.299 tors. eta vs tors. theta energy: -99.773 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -1211.985936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.985936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.745696 (E_RNA) where: Base-Base interactions energy: -849.224 where: short stacking energy: -395.437 Base-Backbone interact. energy: -2.079 local terms energy: -367.443192 where: bonds (distance) C4'-P energy: -63.277 bonds (distance) P-C4' energy: -67.040 flat angles C4'-P-C4' energy: -77.379 flat angles P-C4'-P energy: -48.585 tors. eta vs tors. theta energy: -111.162 Dist. restrs. and SS energy: 6.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -1140.841899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.841899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.246122 (E_RNA) where: Base-Base interactions energy: -789.595 where: short stacking energy: -320.925 Base-Backbone interact. energy: 5.650 local terms energy: -361.301403 where: bonds (distance) C4'-P energy: -76.979 bonds (distance) P-C4' energy: -54.932 flat angles C4'-P-C4' energy: -84.799 flat angles P-C4'-P energy: -57.208 tors. eta vs tors. theta energy: -87.384 Dist. restrs. and SS energy: 4.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -1131.785256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.785256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.429996 (E_RNA) where: Base-Base interactions energy: -794.269 where: short stacking energy: -343.460 Base-Backbone interact. energy: -0.081 local terms energy: -339.079430 where: bonds (distance) C4'-P energy: -59.526 bonds (distance) P-C4' energy: -70.010 flat angles C4'-P-C4' energy: -71.816 flat angles P-C4'-P energy: -52.029 tors. eta vs tors. theta energy: -85.699 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -1020.429445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.429445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.799873 (E_RNA) where: Base-Base interactions energy: -711.898 where: short stacking energy: -315.633 Base-Backbone interact. energy: 0.398 local terms energy: -315.300627 where: bonds (distance) C4'-P energy: -52.540 bonds (distance) P-C4' energy: -56.710 flat angles C4'-P-C4' energy: -78.674 flat angles P-C4'-P energy: -48.314 tors. eta vs tors. theta energy: -79.063 Dist. restrs. and SS energy: 6.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -1081.919734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.919734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.523551 (E_RNA) where: Base-Base interactions energy: -760.969 where: short stacking energy: -310.155 Base-Backbone interact. energy: -1.263 local terms energy: -320.291489 where: bonds (distance) C4'-P energy: -58.931 bonds (distance) P-C4' energy: -45.913 flat angles C4'-P-C4' energy: -83.094 flat angles P-C4'-P energy: -45.481 tors. eta vs tors. theta energy: -86.873 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -963.165195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.165195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.133199 (E_RNA) where: Base-Base interactions energy: -677.747 where: short stacking energy: -284.225 Base-Backbone interact. energy: -0.211 local terms energy: -292.175632 where: bonds (distance) C4'-P energy: -56.345 bonds (distance) P-C4' energy: -63.199 flat angles C4'-P-C4' energy: -74.793 flat angles P-C4'-P energy: -30.900 tors. eta vs tors. theta energy: -66.939 Dist. restrs. and SS energy: 6.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -988.918856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.918856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.192432 (E_RNA) where: Base-Base interactions energy: -695.691 where: short stacking energy: -279.359 Base-Backbone interact. energy: -0.281 local terms energy: -296.220202 where: bonds (distance) C4'-P energy: -56.881 bonds (distance) P-C4' energy: -65.186 flat angles C4'-P-C4' energy: -60.509 flat angles P-C4'-P energy: -51.338 tors. eta vs tors. theta energy: -62.306 Dist. restrs. and SS energy: 3.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -1361.937496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.937496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.199496 (E_RNA) where: Base-Base interactions energy: -939.890 where: short stacking energy: -440.813 Base-Backbone interact. energy: -0.838 local terms energy: -421.471547 where: bonds (distance) C4'-P energy: -70.775 bonds (distance) P-C4' energy: -70.067 flat angles C4'-P-C4' energy: -90.709 flat angles P-C4'-P energy: -61.540 tors. eta vs tors. theta energy: -128.380 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -1272.382422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.382422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.884154 (E_RNA) where: Base-Base interactions energy: -853.243 where: short stacking energy: -397.647 Base-Backbone interact. energy: 0.923 local terms energy: -423.564474 where: bonds (distance) C4'-P energy: -77.389 bonds (distance) P-C4' energy: -75.937 flat angles C4'-P-C4' energy: -82.403 flat angles P-C4'-P energy: -67.955 tors. eta vs tors. theta energy: -119.879 Dist. restrs. and SS energy: 3.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -1255.939595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.939595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.200439 (E_RNA) where: Base-Base interactions energy: -865.011 where: short stacking energy: -369.752 Base-Backbone interact. energy: -1.108 local terms energy: -392.081213 where: bonds (distance) C4'-P energy: -69.236 bonds (distance) P-C4' energy: -78.816 flat angles C4'-P-C4' energy: -80.798 flat angles P-C4'-P energy: -53.087 tors. eta vs tors. theta energy: -110.144 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -1196.579939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.579939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.360524 (E_RNA) where: Base-Base interactions energy: -822.854 where: short stacking energy: -351.989 Base-Backbone interact. energy: 1.573 local terms energy: -380.079585 where: bonds (distance) C4'-P energy: -71.574 bonds (distance) P-C4' energy: -69.407 flat angles C4'-P-C4' energy: -83.349 flat angles P-C4'-P energy: -56.597 tors. eta vs tors. theta energy: -99.152 Dist. restrs. and SS energy: 4.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -1140.628398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.628398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.335133 (E_RNA) where: Base-Base interactions energy: -756.688 where: short stacking energy: -334.078 Base-Backbone interact. energy: -0.569 local terms energy: -388.078696 where: bonds (distance) C4'-P energy: -72.530 bonds (distance) P-C4' energy: -78.734 flat angles C4'-P-C4' energy: -86.780 flat angles P-C4'-P energy: -56.048 tors. eta vs tors. theta energy: -93.987 Dist. restrs. and SS energy: 4.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -1128.440559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.440559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.972616 (E_RNA) where: Base-Base interactions energy: -781.682 where: short stacking energy: -338.203 Base-Backbone interact. energy: 1.449 local terms energy: -348.740031 where: bonds (distance) C4'-P energy: -71.647 bonds (distance) P-C4' energy: -74.485 flat angles C4'-P-C4' energy: -61.127 flat angles P-C4'-P energy: -53.681 tors. eta vs tors. theta energy: -87.800 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -1123.483594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.483594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.448934 (E_RNA) where: Base-Base interactions energy: -782.699 where: short stacking energy: -344.723 Base-Backbone interact. energy: -0.503 local terms energy: -341.246823 where: bonds (distance) C4'-P energy: -68.294 bonds (distance) P-C4' energy: -52.827 flat angles C4'-P-C4' energy: -73.152 flat angles P-C4'-P energy: -53.133 tors. eta vs tors. theta energy: -93.840 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -1023.937167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.937167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.737885 (E_RNA) where: Base-Base interactions energy: -687.918 where: short stacking energy: -278.315 Base-Backbone interact. energy: 0.149 local terms energy: -338.968286 where: bonds (distance) C4'-P energy: -69.563 bonds (distance) P-C4' energy: -62.778 flat angles C4'-P-C4' energy: -76.927 flat angles P-C4'-P energy: -49.118 tors. eta vs tors. theta energy: -80.582 Dist. restrs. and SS energy: 2.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -990.149526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.149526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.682434 (E_RNA) where: Base-Base interactions energy: -687.431 where: short stacking energy: -285.414 Base-Backbone interact. energy: -0.397 local terms energy: -304.853756 where: bonds (distance) C4'-P energy: -49.479 bonds (distance) P-C4' energy: -72.317 flat angles C4'-P-C4' energy: -64.996 flat angles P-C4'-P energy: -49.404 tors. eta vs tors. theta energy: -68.657 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -1038.577406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.577406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.258994 (E_RNA) where: Base-Base interactions energy: -715.270 where: short stacking energy: -293.803 Base-Backbone interact. energy: -1.629 local terms energy: -322.360276 where: bonds (distance) C4'-P energy: -63.961 bonds (distance) P-C4' energy: -57.165 flat angles C4'-P-C4' energy: -75.911 flat angles P-C4'-P energy: -46.896 tors. eta vs tors. theta energy: -78.428 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -1357.066389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.066389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.792743 (E_RNA) where: Base-Base interactions energy: -926.949 where: short stacking energy: -423.334 Base-Backbone interact. energy: -1.566 local terms energy: -429.277030 where: bonds (distance) C4'-P energy: -64.143 bonds (distance) P-C4' energy: -71.362 flat angles C4'-P-C4' energy: -91.216 flat angles P-C4'-P energy: -69.850 tors. eta vs tors. theta energy: -132.707 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -1232.705363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.705363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.683609 (E_RNA) where: Base-Base interactions energy: -858.578 where: short stacking energy: -383.648 Base-Backbone interact. energy: 1.023 local terms energy: -376.128296 where: bonds (distance) C4'-P energy: -66.298 bonds (distance) P-C4' energy: -70.480 flat angles C4'-P-C4' energy: -80.952 flat angles P-C4'-P energy: -51.075 tors. eta vs tors. theta energy: -107.323 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -1233.771940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.771940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.222455 (E_RNA) where: Base-Base interactions energy: -852.876 where: short stacking energy: -383.487 Base-Backbone interact. energy: 1.436 local terms energy: -384.782857 where: bonds (distance) C4'-P energy: -61.617 bonds (distance) P-C4' energy: -75.262 flat angles C4'-P-C4' energy: -83.239 flat angles P-C4'-P energy: -57.334 tors. eta vs tors. theta energy: -107.331 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -1197.053976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.053976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.840253 (E_RNA) where: Base-Base interactions energy: -828.413 where: short stacking energy: -345.245 Base-Backbone interact. energy: 1.853 local terms energy: -379.280558 where: bonds (distance) C4'-P energy: -66.518 bonds (distance) P-C4' energy: -72.883 flat angles C4'-P-C4' energy: -81.860 flat angles P-C4'-P energy: -56.771 tors. eta vs tors. theta energy: -101.249 Dist. restrs. and SS energy: 8.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -1055.919343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.919343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.881518 (E_RNA) where: Base-Base interactions energy: -733.864 where: short stacking energy: -309.692 Base-Backbone interact. energy: -1.113 local terms energy: -323.905177 where: bonds (distance) C4'-P energy: -61.613 bonds (distance) P-C4' energy: -71.468 flat angles C4'-P-C4' energy: -73.095 flat angles P-C4'-P energy: -49.255 tors. eta vs tors. theta energy: -68.474 Dist. restrs. and SS energy: 2.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -1200.789145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.789145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.492891 (E_RNA) where: Base-Base interactions energy: -830.858 where: short stacking energy: -357.189 Base-Backbone interact. energy: -1.289 local terms energy: -369.346196 where: bonds (distance) C4'-P energy: -65.955 bonds (distance) P-C4' energy: -67.084 flat angles C4'-P-C4' energy: -83.516 flat angles P-C4'-P energy: -53.479 tors. eta vs tors. theta energy: -99.313 Dist. restrs. and SS energy: 0.704 (S_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: 19 Temperature: 1.200000 Total energy: -1115.152752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.152752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.966517 (E_RNA) where: Base-Base interactions energy: -763.447 where: short stacking energy: -321.574 Base-Backbone interact. energy: 1.053 local terms energy: -353.572220 where: bonds (distance) C4'-P energy: -60.339 bonds (distance) P-C4' energy: -70.173 flat angles C4'-P-C4' energy: -77.084 flat angles P-C4'-P energy: -57.715 tors. eta vs tors. theta energy: -88.261 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -1023.808854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.808854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.299901 (E_RNA) where: Base-Base interactions energy: -719.830 where: short stacking energy: -289.824 Base-Backbone interact. energy: 0.248 local terms energy: -310.717919 where: bonds (distance) C4'-P energy: -60.403 bonds (distance) P-C4' energy: -65.783 flat angles C4'-P-C4' energy: -68.521 flat angles P-C4'-P energy: -41.361 tors. eta vs tors. theta energy: -74.649 Dist. restrs. and SS energy: 6.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -998.227809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.227809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.391623 (E_RNA) where: Base-Base interactions energy: -687.348 where: short stacking energy: -275.945 Base-Backbone interact. energy: -0.577 local terms energy: -313.467072 where: bonds (distance) C4'-P energy: -73.198 bonds (distance) P-C4' energy: -69.640 flat angles C4'-P-C4' energy: -57.323 flat angles P-C4'-P energy: -44.409 tors. eta vs tors. theta energy: -68.898 Dist. restrs. and SS energy: 3.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -1021.965401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.965401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.332494 (E_RNA) where: Base-Base interactions energy: -716.477 where: short stacking energy: -283.530 Base-Backbone interact. energy: -0.380 local terms energy: -306.474678 where: bonds (distance) C4'-P energy: -70.761 bonds (distance) P-C4' energy: -56.164 flat angles C4'-P-C4' energy: -67.038 flat angles P-C4'-P energy: -37.214 tors. eta vs tors. theta energy: -75.299 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -1376.394398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.394398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.878148 (E_RNA) where: Base-Base interactions energy: -919.654 where: short stacking energy: -440.320 Base-Backbone interact. energy: -0.225 local terms energy: -456.999976 where: bonds (distance) C4'-P energy: -85.655 bonds (distance) P-C4' energy: -74.498 flat angles C4'-P-C4' energy: -93.659 flat angles P-C4'-P energy: -68.883 tors. eta vs tors. theta energy: -134.306 Dist. restrs. and SS energy: 0.484 (S_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: 20 Temperature: 0.950000 Total energy: -1267.782073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.782073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.784846 (E_RNA) where: Base-Base interactions energy: -871.023 where: short stacking energy: -393.843 Base-Backbone interact. energy: 0.849 local terms energy: -398.610767 where: bonds (distance) C4'-P energy: -69.654 bonds (distance) P-C4' energy: -83.103 flat angles C4'-P-C4' energy: -80.585 flat angles P-C4'-P energy: -54.660 tors. eta vs tors. theta energy: -110.609 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -1211.388155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.388155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.567063 (E_RNA) where: Base-Base interactions energy: -835.334 where: short stacking energy: -373.212 Base-Backbone interact. energy: 0.284 local terms energy: -378.516866 where: bonds (distance) C4'-P energy: -55.175 bonds (distance) P-C4' energy: -69.420 flat angles C4'-P-C4' energy: -83.194 flat angles P-C4'-P energy: -59.154 tors. eta vs tors. theta energy: -111.574 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -1239.546652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.546652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.730383 (E_RNA) where: Base-Base interactions energy: -865.098 where: short stacking energy: -376.607 Base-Backbone interact. energy: -0.076 local terms energy: -381.557068 where: bonds (distance) C4'-P energy: -56.980 bonds (distance) P-C4' energy: -71.112 flat angles C4'-P-C4' energy: -84.423 flat angles P-C4'-P energy: -59.446 tors. eta vs tors. theta energy: -109.596 Dist. restrs. and SS energy: 7.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -1182.891127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.891127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.123634 (E_RNA) where: Base-Base interactions energy: -830.662 where: short stacking energy: -342.448 Base-Backbone interact. energy: -0.731 local terms energy: -352.730482 where: bonds (distance) C4'-P energy: -64.284 bonds (distance) P-C4' energy: -65.848 flat angles C4'-P-C4' energy: -79.259 flat angles P-C4'-P energy: -48.727 tors. eta vs tors. theta energy: -94.612 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -1057.151989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.151989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.923630 (E_RNA) where: Base-Base interactions energy: -711.460 where: short stacking energy: -286.304 Base-Backbone interact. energy: -0.568 local terms energy: -352.895725 where: bonds (distance) C4'-P energy: -67.807 bonds (distance) P-C4' energy: -68.664 flat angles C4'-P-C4' energy: -83.861 flat angles P-C4'-P energy: -50.835 tors. eta vs tors. theta energy: -81.728 Dist. restrs. and SS energy: 7.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -1123.206859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.206859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.103513 (E_RNA) where: Base-Base interactions energy: -793.079 where: short stacking energy: -341.222 Base-Backbone interact. energy: 0.674 local terms energy: -332.698855 where: bonds (distance) C4'-P energy: -58.607 bonds (distance) P-C4' energy: -54.049 flat angles C4'-P-C4' energy: -78.277 flat angles P-C4'-P energy: -46.261 tors. eta vs tors. theta energy: -95.505 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -1043.402969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.402969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.921411 (E_RNA) where: Base-Base interactions energy: -729.823 where: short stacking energy: -310.323 Base-Backbone interact. energy: -1.495 local terms energy: -316.603920 where: bonds (distance) C4'-P energy: -58.202 bonds (distance) P-C4' energy: -56.434 flat angles C4'-P-C4' energy: -66.532 flat angles P-C4'-P energy: -54.005 tors. eta vs tors. theta energy: -81.431 Dist. restrs. and SS energy: 4.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -1050.435155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.435155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.176310 (E_RNA) where: Base-Base interactions energy: -734.229 where: short stacking energy: -310.283 Base-Backbone interact. energy: 0.970 local terms energy: -317.917154 where: bonds (distance) C4'-P energy: -58.121 bonds (distance) P-C4' energy: -67.924 flat angles C4'-P-C4' energy: -68.324 flat angles P-C4'-P energy: -45.208 tors. eta vs tors. theta energy: -78.340 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -958.220418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.220418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.902871 (E_RNA) where: Base-Base interactions energy: -669.048 where: short stacking energy: -283.614 Base-Backbone interact. energy: -1.612 local terms energy: -290.242595 where: bonds (distance) C4'-P energy: -61.182 bonds (distance) P-C4' energy: -58.909 flat angles C4'-P-C4' energy: -66.632 flat angles P-C4'-P energy: -32.096 tors. eta vs tors. theta energy: -71.424 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -1358.928963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.928963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.601709 (E_RNA) where: Base-Base interactions energy: -940.891 where: short stacking energy: -423.163 Base-Backbone interact. energy: 0.841 local terms energy: -419.551459 where: bonds (distance) C4'-P energy: -74.831 bonds (distance) P-C4' energy: -69.808 flat angles C4'-P-C4' energy: -82.875 flat angles P-C4'-P energy: -66.749 tors. eta vs tors. theta energy: -125.289 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -1294.225921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.225921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.941740 (E_RNA) where: Base-Base interactions energy: -888.232 where: short stacking energy: -411.236 Base-Backbone interact. energy: -0.718 local terms energy: -405.991644 where: bonds (distance) C4'-P energy: -71.811 bonds (distance) P-C4' energy: -80.744 flat angles C4'-P-C4' energy: -84.534 flat angles P-C4'-P energy: -53.720 tors. eta vs tors. theta energy: -115.182 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -1221.665182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.665182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.301078 (E_RNA) where: Base-Base interactions energy: -820.885 where: short stacking energy: -369.591 Base-Backbone interact. energy: 0.622 local terms energy: -406.037983 where: bonds (distance) C4'-P energy: -79.587 bonds (distance) P-C4' energy: -77.239 flat angles C4'-P-C4' energy: -84.539 flat angles P-C4'-P energy: -52.899 tors. eta vs tors. theta energy: -111.774 Dist. restrs. and SS energy: 4.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -1246.809958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.809958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.655687 (E_RNA) where: Base-Base interactions energy: -867.809 where: short stacking energy: -386.292 Base-Backbone interact. energy: -1.054 local terms energy: -384.792528 where: bonds (distance) C4'-P energy: -65.615 bonds (distance) P-C4' energy: -75.381 flat angles C4'-P-C4' energy: -72.407 flat angles P-C4'-P energy: -52.883 tors. eta vs tors. theta energy: -118.508 Dist. restrs. and SS energy: 6.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -1177.484742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.484742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.582209 (E_RNA) where: Base-Base interactions energy: -827.296 where: short stacking energy: -332.668 Base-Backbone interact. energy: -2.117 local terms energy: -349.169183 where: bonds (distance) C4'-P energy: -66.479 bonds (distance) P-C4' energy: -61.876 flat angles C4'-P-C4' energy: -72.744 flat angles P-C4'-P energy: -57.337 tors. eta vs tors. theta energy: -90.733 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -1156.016800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.016800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.604837 (E_RNA) where: Base-Base interactions energy: -791.001 where: short stacking energy: -352.234 Base-Backbone interact. energy: 0.041 local terms energy: -365.644891 where: bonds (distance) C4'-P energy: -73.189 bonds (distance) P-C4' energy: -63.896 flat angles C4'-P-C4' energy: -84.038 flat angles P-C4'-P energy: -45.836 tors. eta vs tors. theta energy: -98.686 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -1047.666328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.666328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.108676 (E_RNA) where: Base-Base interactions energy: -725.004 where: short stacking energy: -297.943 Base-Backbone interact. energy: -0.775 local terms energy: -325.329436 where: bonds (distance) C4'-P energy: -62.320 bonds (distance) P-C4' energy: -64.489 flat angles C4'-P-C4' energy: -71.509 flat angles P-C4'-P energy: -45.809 tors. eta vs tors. theta energy: -81.203 Dist. restrs. and SS energy: 3.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -1079.128830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.128830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.149956 (E_RNA) where: Base-Base interactions energy: -760.857 where: short stacking energy: -307.578 Base-Backbone interact. energy: 3.073 local terms energy: -323.365829 where: bonds (distance) C4'-P energy: -49.475 bonds (distance) P-C4' energy: -65.096 flat angles C4'-P-C4' energy: -81.684 flat angles P-C4'-P energy: -47.981 tors. eta vs tors. theta energy: -79.130 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -986.930199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.930199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.124282 (E_RNA) where: Base-Base interactions energy: -677.056 where: short stacking energy: -287.347 Base-Backbone interact. energy: -2.764 local terms energy: -317.303990 where: bonds (distance) C4'-P energy: -60.958 bonds (distance) P-C4' energy: -56.737 flat angles C4'-P-C4' energy: -74.085 flat angles P-C4'-P energy: -55.781 tors. eta vs tors. theta energy: -69.743 Dist. restrs. and SS energy: 10.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -953.424970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.424970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.442925 (E_RNA) where: Base-Base interactions energy: -668.308 where: short stacking energy: -283.789 Base-Backbone interact. energy: -0.029 local terms energy: -288.106062 where: bonds (distance) C4'-P energy: -52.009 bonds (distance) P-C4' energy: -69.675 flat angles C4'-P-C4' energy: -58.037 flat angles P-C4'-P energy: -48.349 tors. eta vs tors. theta energy: -60.036 Dist. restrs. and SS energy: 3.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -1354.463586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.463586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.105045 (E_RNA) where: Base-Base interactions energy: -927.247 where: short stacking energy: -422.937 Base-Backbone interact. energy: -0.196 local terms energy: -427.662596 where: bonds (distance) C4'-P energy: -69.615 bonds (distance) P-C4' energy: -80.648 flat angles C4'-P-C4' energy: -85.195 flat angles P-C4'-P energy: -59.082 tors. eta vs tors. theta energy: -133.123 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -1283.337223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.337223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.724431 (E_RNA) where: Base-Base interactions energy: -889.829 where: short stacking energy: -394.718 Base-Backbone interact. energy: 0.589 local terms energy: -394.484104 where: bonds (distance) C4'-P energy: -75.380 bonds (distance) P-C4' energy: -70.137 flat angles C4'-P-C4' energy: -93.740 flat angles P-C4'-P energy: -51.097 tors. eta vs tors. theta energy: -104.130 Dist. restrs. and SS energy: 0.387 (S_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: 22 Temperature: 1.000000 Total energy: -1285.587438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.587438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.557102 (E_RNA) where: Base-Base interactions energy: -884.598 where: short stacking energy: -394.788 Base-Backbone interact. energy: 2.015 local terms energy: -409.974451 where: bonds (distance) C4'-P energy: -61.847 bonds (distance) P-C4' energy: -75.015 flat angles C4'-P-C4' energy: -96.341 flat angles P-C4'-P energy: -59.820 tors. eta vs tors. theta energy: -116.952 Dist. restrs. and SS energy: 6.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -1162.168421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.168421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.618099 (E_RNA) where: Base-Base interactions energy: -818.395 where: short stacking energy: -361.974 Base-Backbone interact. energy: -1.639 local terms energy: -343.584669 where: bonds (distance) C4'-P energy: -56.416 bonds (distance) P-C4' energy: -67.221 flat angles C4'-P-C4' energy: -66.795 flat angles P-C4'-P energy: -50.096 tors. eta vs tors. theta energy: -103.056 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -1160.264891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.264891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.851518 (E_RNA) where: Base-Base interactions energy: -823.497 where: short stacking energy: -354.529 Base-Backbone interact. energy: -0.085 local terms energy: -337.269642 where: bonds (distance) C4'-P energy: -54.263 bonds (distance) P-C4' energy: -63.048 flat angles C4'-P-C4' energy: -76.394 flat angles P-C4'-P energy: -51.591 tors. eta vs tors. theta energy: -91.974 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -1137.926690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.926690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.509913 (E_RNA) where: Base-Base interactions energy: -800.822 where: short stacking energy: -335.970 Base-Backbone interact. energy: -0.974 local terms energy: -336.713804 where: bonds (distance) C4'-P energy: -68.157 bonds (distance) P-C4' energy: -69.860 flat angles C4'-P-C4' energy: -70.871 flat angles P-C4'-P energy: -43.701 tors. eta vs tors. theta energy: -84.124 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -1076.186056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.186056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.750665 (E_RNA) where: Base-Base interactions energy: -728.747 where: short stacking energy: -326.241 Base-Backbone interact. energy: -1.078 local terms energy: -346.925791 where: bonds (distance) C4'-P energy: -72.660 bonds (distance) P-C4' energy: -64.341 flat angles C4'-P-C4' energy: -80.837 flat angles P-C4'-P energy: -31.497 tors. eta vs tors. theta energy: -97.591 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -975.577365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.577365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.199719 (E_RNA) where: Base-Base interactions energy: -684.740 where: short stacking energy: -273.569 Base-Backbone interact. energy: 3.315 local terms energy: -296.774728 where: bonds (distance) C4'-P energy: -60.076 bonds (distance) P-C4' energy: -69.967 flat angles C4'-P-C4' energy: -60.948 flat angles P-C4'-P energy: -39.610 tors. eta vs tors. theta energy: -66.174 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -976.597700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.597700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.070187 (E_RNA) where: Base-Base interactions energy: -701.761 where: short stacking energy: -287.612 Base-Backbone interact. energy: 0.569 local terms energy: -277.878616 where: bonds (distance) C4'-P energy: -54.071 bonds (distance) P-C4' energy: -65.932 flat angles C4'-P-C4' energy: -75.110 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -64.588 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -984.511959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.511959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.161068 (E_RNA) where: Base-Base interactions energy: -692.983 where: short stacking energy: -284.116 Base-Backbone interact. energy: 0.966 local terms energy: -295.144037 where: bonds (distance) C4'-P energy: -64.672 bonds (distance) P-C4' energy: -65.556 flat angles C4'-P-C4' energy: -66.895 flat angles P-C4'-P energy: -37.055 tors. eta vs tors. theta energy: -60.967 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -1359.417144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.417144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.894580 (E_RNA) where: Base-Base interactions energy: -942.944 where: short stacking energy: -429.080 Base-Backbone interact. energy: -0.913 local terms energy: -416.037912 where: bonds (distance) C4'-P energy: -65.195 bonds (distance) P-C4' energy: -74.126 flat angles C4'-P-C4' energy: -87.863 flat angles P-C4'-P energy: -59.453 tors. eta vs tors. theta energy: -129.401 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -1294.231572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.231572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.338524 (E_RNA) where: Base-Base interactions energy: -903.609 where: short stacking energy: -378.470 Base-Backbone interact. energy: -2.069 local terms energy: -397.660779 where: bonds (distance) C4'-P energy: -65.092 bonds (distance) P-C4' energy: -78.263 flat angles C4'-P-C4' energy: -88.906 flat angles P-C4'-P energy: -55.704 tors. eta vs tors. theta energy: -109.696 Dist. restrs. and SS energy: 9.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -1279.003819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.003819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.638455 (E_RNA) where: Base-Base interactions energy: -873.794 where: short stacking energy: -402.548 Base-Backbone interact. energy: -2.040 local terms energy: -403.804040 where: bonds (distance) C4'-P energy: -76.400 bonds (distance) P-C4' energy: -64.039 flat angles C4'-P-C4' energy: -85.019 flat angles P-C4'-P energy: -61.903 tors. eta vs tors. theta energy: -116.443 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -1190.407898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.407898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.740840 (E_RNA) where: Base-Base interactions energy: -801.522 where: short stacking energy: -367.496 Base-Backbone interact. energy: -1.019 local terms energy: -390.199663 where: bonds (distance) C4'-P energy: -67.546 bonds (distance) P-C4' energy: -69.639 flat angles C4'-P-C4' energy: -83.319 flat angles P-C4'-P energy: -61.204 tors. eta vs tors. theta energy: -108.492 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -1196.245148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.245148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.745275 (E_RNA) where: Base-Base interactions energy: -835.169 where: short stacking energy: -361.772 Base-Backbone interact. energy: 0.580 local terms energy: -362.155521 where: bonds (distance) C4'-P energy: -64.455 bonds (distance) P-C4' energy: -68.680 flat angles C4'-P-C4' energy: -81.457 flat angles P-C4'-P energy: -47.725 tors. eta vs tors. theta energy: -99.838 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -1179.883027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.883027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.844802 (E_RNA) where: Base-Base interactions energy: -820.323 where: short stacking energy: -351.946 Base-Backbone interact. energy: -1.180 local terms energy: -359.342105 where: bonds (distance) C4'-P energy: -63.825 bonds (distance) P-C4' energy: -64.671 flat angles C4'-P-C4' energy: -69.874 flat angles P-C4'-P energy: -59.446 tors. eta vs tors. theta energy: -101.526 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -1100.937713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.937713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.154866 (E_RNA) where: Base-Base interactions energy: -747.486 where: short stacking energy: -327.321 Base-Backbone interact. energy: -1.341 local terms energy: -353.328215 where: bonds (distance) C4'-P energy: -74.064 bonds (distance) P-C4' energy: -67.463 flat angles C4'-P-C4' energy: -80.500 flat angles P-C4'-P energy: -49.730 tors. eta vs tors. theta energy: -81.571 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -1013.287264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.287264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.529444 (E_RNA) where: Base-Base interactions energy: -713.369 where: short stacking energy: -285.537 Base-Backbone interact. energy: 1.122 local terms energy: -302.282578 where: bonds (distance) C4'-P energy: -55.784 bonds (distance) P-C4' energy: -53.450 flat angles C4'-P-C4' energy: -66.473 flat angles P-C4'-P energy: -52.547 tors. eta vs tors. theta energy: -74.028 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -1000.373493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.373493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.158526 (E_RNA) where: Base-Base interactions energy: -687.331 where: short stacking energy: -298.096 Base-Backbone interact. energy: -1.514 local terms energy: -321.314043 where: bonds (distance) C4'-P energy: -59.584 bonds (distance) P-C4' energy: -56.903 flat angles C4'-P-C4' energy: -83.264 flat angles P-C4'-P energy: -37.058 tors. eta vs tors. theta energy: -84.505 Dist. restrs. and SS energy: 9.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -972.882958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.882958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.222918 (E_RNA) where: Base-Base interactions energy: -653.927 where: short stacking energy: -254.963 Base-Backbone interact. energy: -1.870 local terms energy: -321.425670 where: bonds (distance) C4'-P energy: -68.261 bonds (distance) P-C4' energy: -70.624 flat angles C4'-P-C4' energy: -71.590 flat angles P-C4'-P energy: -43.834 tors. eta vs tors. theta energy: -67.116 Dist. restrs. and SS energy: 4.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -1364.371385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.371385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.096704 (E_RNA) where: Base-Base interactions energy: -931.376 where: short stacking energy: -434.202 Base-Backbone interact. energy: -0.565 local terms energy: -433.155067 where: bonds (distance) C4'-P energy: -69.030 bonds (distance) P-C4' energy: -79.447 flat angles C4'-P-C4' energy: -90.551 flat angles P-C4'-P energy: -64.222 tors. eta vs tors. theta energy: -129.905 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -1333.891078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.891078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.611764 (E_RNA) where: Base-Base interactions energy: -929.770 where: short stacking energy: -412.365 Base-Backbone interact. energy: -1.225 local terms energy: -410.617386 where: bonds (distance) C4'-P energy: -72.760 bonds (distance) P-C4' energy: -83.853 flat angles C4'-P-C4' energy: -84.780 flat angles P-C4'-P energy: -56.349 tors. eta vs tors. theta energy: -112.875 Dist. restrs. and SS energy: 7.721 (S_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: 24 Temperature: 1.000000 Total energy: -1267.156711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.156711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.435325 (E_RNA) where: Base-Base interactions energy: -862.632 where: short stacking energy: -382.974 Base-Backbone interact. energy: -1.690 local terms energy: -403.113454 where: bonds (distance) C4'-P energy: -77.601 bonds (distance) P-C4' energy: -73.592 flat angles C4'-P-C4' energy: -87.266 flat angles P-C4'-P energy: -59.665 tors. eta vs tors. theta energy: -104.990 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -1191.190383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.190383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.966312 (E_RNA) where: Base-Base interactions energy: -814.847 where: short stacking energy: -363.799 Base-Backbone interact. energy: 0.809 local terms energy: -378.927546 where: bonds (distance) C4'-P energy: -72.994 bonds (distance) P-C4' energy: -63.592 flat angles C4'-P-C4' energy: -89.689 flat angles P-C4'-P energy: -45.379 tors. eta vs tors. theta energy: -107.274 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -1201.008968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.008968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.528441 (E_RNA) where: Base-Base interactions energy: -819.916 where: short stacking energy: -349.876 Base-Backbone interact. energy: -0.845 local terms energy: -380.767398 where: bonds (distance) C4'-P energy: -67.817 bonds (distance) P-C4' energy: -76.215 flat angles C4'-P-C4' energy: -84.162 flat angles P-C4'-P energy: -52.390 tors. eta vs tors. theta energy: -100.184 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -1163.994532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.994532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.382886 (E_RNA) where: Base-Base interactions energy: -812.822 where: short stacking energy: -344.130 Base-Backbone interact. energy: -0.682 local terms energy: -351.878415 where: bonds (distance) C4'-P energy: -65.535 bonds (distance) P-C4' energy: -73.288 flat angles C4'-P-C4' energy: -72.901 flat angles P-C4'-P energy: -46.970 tors. eta vs tors. theta energy: -93.184 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -1082.676595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.676595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.820485 (E_RNA) where: Base-Base interactions energy: -748.654 where: short stacking energy: -302.015 Base-Backbone interact. energy: 3.269 local terms energy: -338.435696 where: bonds (distance) C4'-P energy: -63.648 bonds (distance) P-C4' energy: -70.135 flat angles C4'-P-C4' energy: -70.412 flat angles P-C4'-P energy: -55.420 tors. eta vs tors. theta energy: -78.820 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -983.264053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.264053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.342035 (E_RNA) where: Base-Base interactions energy: -683.321 where: short stacking energy: -263.308 Base-Backbone interact. energy: -3.200 local terms energy: -297.821310 where: bonds (distance) C4'-P energy: -66.017 bonds (distance) P-C4' energy: -59.354 flat angles C4'-P-C4' energy: -59.641 flat angles P-C4'-P energy: -36.583 tors. eta vs tors. theta energy: -76.227 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -1044.949421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.949421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.823364 (E_RNA) where: Base-Base interactions energy: -720.338 where: short stacking energy: -296.750 Base-Backbone interact. energy: -0.686 local terms energy: -326.799714 where: bonds (distance) C4'-P energy: -63.533 bonds (distance) P-C4' energy: -60.394 flat angles C4'-P-C4' energy: -69.013 flat angles P-C4'-P energy: -39.383 tors. eta vs tors. theta energy: -94.476 Dist. restrs. and SS energy: 2.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -963.070742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.070742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.399383 (E_RNA) where: Base-Base interactions energy: -663.726 where: short stacking energy: -265.855 Base-Backbone interact. energy: 0.484 local terms energy: -303.157963 where: bonds (distance) C4'-P energy: -63.780 bonds (distance) P-C4' energy: -59.400 flat angles C4'-P-C4' energy: -78.174 flat angles P-C4'-P energy: -36.480 tors. eta vs tors. theta energy: -65.324 Dist. restrs. and SS energy: 3.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -1367.178644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.178644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.008445 (E_RNA) where: Base-Base interactions energy: -931.282 where: short stacking energy: -429.080 Base-Backbone interact. energy: 0.119 local terms energy: -436.845694 where: bonds (distance) C4'-P energy: -75.416 bonds (distance) P-C4' energy: -71.674 flat angles C4'-P-C4' energy: -97.676 flat angles P-C4'-P energy: -63.563 tors. eta vs tors. theta energy: -128.517 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -1321.514109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.514109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.171238 (E_RNA) where: Base-Base interactions energy: -895.295 where: short stacking energy: -392.844 Base-Backbone interact. energy: -1.188 local terms energy: -432.687998 where: bonds (distance) C4'-P energy: -82.844 bonds (distance) P-C4' energy: -73.344 flat angles C4'-P-C4' energy: -88.729 flat angles P-C4'-P energy: -65.211 tors. eta vs tors. theta energy: -122.560 Dist. restrs. and SS energy: 7.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -1296.691844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.691844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.266857 (E_RNA) where: Base-Base interactions energy: -882.738 where: short stacking energy: -412.906 Base-Backbone interact. energy: -0.463 local terms energy: -414.065786 where: bonds (distance) C4'-P energy: -77.090 bonds (distance) P-C4' energy: -70.941 flat angles C4'-P-C4' energy: -91.468 flat angles P-C4'-P energy: -54.505 tors. eta vs tors. theta energy: -120.063 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -1246.868610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.868610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.616049 (E_RNA) where: Base-Base interactions energy: -847.879 where: short stacking energy: -370.768 Base-Backbone interact. energy: -0.949 local terms energy: -399.787893 where: bonds (distance) C4'-P energy: -78.893 bonds (distance) P-C4' energy: -68.936 flat angles C4'-P-C4' energy: -79.824 flat angles P-C4'-P energy: -55.928 tors. eta vs tors. theta energy: -116.207 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -1151.192606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.192606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.193815 (E_RNA) where: Base-Base interactions energy: -763.659 where: short stacking energy: -346.518 Base-Backbone interact. energy: -0.750 local terms energy: -389.785323 where: bonds (distance) C4'-P energy: -74.773 bonds (distance) P-C4' energy: -76.229 flat angles C4'-P-C4' energy: -79.751 flat angles P-C4'-P energy: -58.889 tors. eta vs tors. theta energy: -100.144 Dist. restrs. and SS energy: 3.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -1177.602205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.602205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.625025 (E_RNA) where: Base-Base interactions energy: -813.214 where: short stacking energy: -347.714 Base-Backbone interact. energy: -1.365 local terms energy: -364.045894 where: bonds (distance) C4'-P energy: -64.960 bonds (distance) P-C4' energy: -71.229 flat angles C4'-P-C4' energy: -71.296 flat angles P-C4'-P energy: -58.304 tors. eta vs tors. theta energy: -98.257 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -1079.007181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.007181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.641234 (E_RNA) where: Base-Base interactions energy: -738.602 where: short stacking energy: -302.748 Base-Backbone interact. energy: -1.148 local terms energy: -339.891833 where: bonds (distance) C4'-P energy: -60.934 bonds (distance) P-C4' energy: -62.970 flat angles C4'-P-C4' energy: -87.167 flat angles P-C4'-P energy: -40.999 tors. eta vs tors. theta energy: -87.823 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -1045.028857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.028857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.948858 (E_RNA) where: Base-Base interactions energy: -729.515 where: short stacking energy: -286.356 Base-Backbone interact. energy: -0.672 local terms energy: -316.761590 where: bonds (distance) C4'-P energy: -69.341 bonds (distance) P-C4' energy: -61.727 flat angles C4'-P-C4' energy: -66.817 flat angles P-C4'-P energy: -45.504 tors. eta vs tors. theta energy: -73.372 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -940.094692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.094692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.792885 (E_RNA) where: Base-Base interactions energy: -645.626 where: short stacking energy: -273.958 Base-Backbone interact. energy: 2.266 local terms energy: -303.433443 where: bonds (distance) C4'-P energy: -59.383 bonds (distance) P-C4' energy: -59.312 flat angles C4'-P-C4' energy: -67.709 flat angles P-C4'-P energy: -50.647 tors. eta vs tors. theta energy: -66.384 Dist. restrs. and SS energy: 6.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -973.293329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.293329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.818960 (E_RNA) where: Base-Base interactions energy: -669.622 where: short stacking energy: -270.308 Base-Backbone interact. energy: -0.729 local terms energy: -307.467514 where: bonds (distance) C4'-P energy: -63.047 bonds (distance) P-C4' energy: -51.398 flat angles C4'-P-C4' energy: -68.046 flat angles P-C4'-P energy: -52.614 tors. eta vs tors. theta energy: -72.363 Dist. restrs. and SS energy: 4.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -1370.267749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.267749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.810225 (E_RNA) where: Base-Base interactions energy: -937.008 where: short stacking energy: -434.141 Base-Backbone interact. energy: -0.689 local terms energy: -433.112598 where: bonds (distance) C4'-P energy: -70.597 bonds (distance) P-C4' energy: -82.758 flat angles C4'-P-C4' energy: -81.857 flat angles P-C4'-P energy: -65.470 tors. eta vs tors. theta energy: -132.430 Dist. restrs. and SS energy: 0.542 (S_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: -1362.772030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.772030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.301503 (E_RNA) where: Base-Base interactions energy: -953.336 where: short stacking energy: -427.126 Base-Backbone interact. energy: -0.351 local terms energy: -417.614954 where: bonds (distance) C4'-P energy: -86.007 bonds (distance) P-C4' energy: -69.495 flat angles C4'-P-C4' energy: -88.599 flat angles P-C4'-P energy: -50.096 tors. eta vs tors. theta energy: -123.417 Dist. restrs. and SS energy: 8.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -1251.444044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.444044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.341087 (E_RNA) where: Base-Base interactions energy: -861.846 where: short stacking energy: -374.343 Base-Backbone interact. energy: -0.767 local terms energy: -389.728674 where: bonds (distance) C4'-P energy: -71.462 bonds (distance) P-C4' energy: -79.121 flat angles C4'-P-C4' energy: -76.971 flat angles P-C4'-P energy: -55.069 tors. eta vs tors. theta energy: -107.105 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -1216.432031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.432031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.748571 (E_RNA) where: Base-Base interactions energy: -833.891 where: short stacking energy: -365.973 Base-Backbone interact. energy: -1.379 local terms energy: -381.479024 where: bonds (distance) C4'-P energy: -65.364 bonds (distance) P-C4' energy: -67.974 flat angles C4'-P-C4' energy: -86.265 flat angles P-C4'-P energy: -51.735 tors. eta vs tors. theta energy: -110.140 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -1187.921003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.921003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.373486 (E_RNA) where: Base-Base interactions energy: -837.184 where: short stacking energy: -355.925 Base-Backbone interact. energy: -0.614 local terms energy: -353.575317 where: bonds (distance) C4'-P energy: -57.763 bonds (distance) P-C4' energy: -63.000 flat angles C4'-P-C4' energy: -79.959 flat angles P-C4'-P energy: -57.760 tors. eta vs tors. theta energy: -95.093 Dist. restrs. and SS energy: 3.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -1152.148443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.148443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.055494 (E_RNA) where: Base-Base interactions energy: -797.528 where: short stacking energy: -355.412 Base-Backbone interact. energy: -1.704 local terms energy: -353.823631 where: bonds (distance) C4'-P energy: -66.518 bonds (distance) P-C4' energy: -69.798 flat angles C4'-P-C4' energy: -70.640 flat angles P-C4'-P energy: -48.472 tors. eta vs tors. theta energy: -98.396 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -1093.287163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.287163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.923772 (E_RNA) where: Base-Base interactions energy: -761.111 where: short stacking energy: -333.092 Base-Backbone interact. energy: -0.870 local terms energy: -333.943183 where: bonds (distance) C4'-P energy: -61.725 bonds (distance) P-C4' energy: -67.016 flat angles C4'-P-C4' energy: -75.433 flat angles P-C4'-P energy: -47.451 tors. eta vs tors. theta energy: -82.318 Dist. restrs. and SS energy: 2.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -1074.400301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.400301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.480320 (E_RNA) where: Base-Base interactions energy: -753.416 where: short stacking energy: -324.333 Base-Backbone interact. energy: -2.226 local terms energy: -323.838441 where: bonds (distance) C4'-P energy: -59.784 bonds (distance) P-C4' energy: -60.940 flat angles C4'-P-C4' energy: -67.268 flat angles P-C4'-P energy: -48.216 tors. eta vs tors. theta energy: -87.630 Dist. restrs. and SS energy: 5.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -991.909686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.909686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.999816 (E_RNA) where: Base-Base interactions energy: -693.020 where: short stacking energy: -298.232 Base-Backbone interact. energy: -0.884 local terms energy: -301.096038 where: bonds (distance) C4'-P energy: -63.101 bonds (distance) P-C4' energy: -56.345 flat angles C4'-P-C4' energy: -63.198 flat angles P-C4'-P energy: -42.556 tors. eta vs tors. theta energy: -75.897 Dist. restrs. and SS energy: 3.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -895.355713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.355713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.459361 (E_RNA) where: Base-Base interactions energy: -635.682 where: short stacking energy: -244.452 Base-Backbone interact. energy: -1.206 local terms energy: -260.570971 where: bonds (distance) C4'-P energy: -62.370 bonds (distance) P-C4' energy: -36.913 flat angles C4'-P-C4' energy: -69.970 flat angles P-C4'-P energy: -40.543 tors. eta vs tors. theta energy: -50.775 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -1378.277944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.277944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.871749 (E_RNA) where: Base-Base interactions energy: -931.862 where: short stacking energy: -429.303 Base-Backbone interact. energy: 0.241 local terms energy: -447.251052 where: bonds (distance) C4'-P energy: -85.718 bonds (distance) P-C4' energy: -79.212 flat angles C4'-P-C4' energy: -88.687 flat angles P-C4'-P energy: -60.038 tors. eta vs tors. theta energy: -133.596 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -1374.269868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.269868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.830267 (E_RNA) where: Base-Base interactions energy: -964.705 where: short stacking energy: -429.806 Base-Backbone interact. energy: -0.818 local terms energy: -416.307619 where: bonds (distance) C4'-P energy: -69.056 bonds (distance) P-C4' energy: -79.366 flat angles C4'-P-C4' energy: -85.247 flat angles P-C4'-P energy: -54.790 tors. eta vs tors. theta energy: -127.850 Dist. restrs. and SS energy: 7.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -1250.297027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.297027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.691962 (E_RNA) where: Base-Base interactions energy: -864.506 where: short stacking energy: -386.119 Base-Backbone interact. energy: -0.673 local terms energy: -385.513810 where: bonds (distance) C4'-P energy: -67.032 bonds (distance) P-C4' energy: -64.909 flat angles C4'-P-C4' energy: -80.028 flat angles P-C4'-P energy: -56.324 tors. eta vs tors. theta energy: -117.221 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -1232.620098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.620098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.706629 (E_RNA) where: Base-Base interactions energy: -852.333 where: short stacking energy: -383.782 Base-Backbone interact. energy: 0.046 local terms energy: -381.418845 where: bonds (distance) C4'-P energy: -69.277 bonds (distance) P-C4' energy: -64.723 flat angles C4'-P-C4' energy: -87.946 flat angles P-C4'-P energy: -52.457 tors. eta vs tors. theta energy: -107.016 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -1156.634863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.634863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.243985 (E_RNA) where: Base-Base interactions energy: -790.232 where: short stacking energy: -336.533 Base-Backbone interact. energy: 0.205 local terms energy: -370.216164 where: bonds (distance) C4'-P energy: -69.902 bonds (distance) P-C4' energy: -64.535 flat angles C4'-P-C4' energy: -79.109 flat angles P-C4'-P energy: -61.869 tors. eta vs tors. theta energy: -94.800 Dist. restrs. and SS energy: 3.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -1171.581214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.581214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.327665 (E_RNA) where: Base-Base interactions energy: -803.384 where: short stacking energy: -337.824 Base-Backbone interact. energy: -0.362 local terms energy: -369.581543 where: bonds (distance) C4'-P energy: -61.129 bonds (distance) P-C4' energy: -77.105 flat angles C4'-P-C4' energy: -72.261 flat angles P-C4'-P energy: -54.998 tors. eta vs tors. theta energy: -104.089 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -1139.480161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.480161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.336183 (E_RNA) where: Base-Base interactions energy: -789.420 where: short stacking energy: -338.425 Base-Backbone interact. energy: -1.293 local terms energy: -349.622446 where: bonds (distance) C4'-P energy: -67.414 bonds (distance) P-C4' energy: -65.617 flat angles C4'-P-C4' energy: -75.973 flat angles P-C4'-P energy: -38.741 tors. eta vs tors. theta energy: -101.877 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -1023.662503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.662503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.541508 (E_RNA) where: Base-Base interactions energy: -721.421 where: short stacking energy: -290.889 Base-Backbone interact. energy: -2.117 local terms energy: -301.003222 where: bonds (distance) C4'-P energy: -52.762 bonds (distance) P-C4' energy: -56.182 flat angles C4'-P-C4' energy: -69.706 flat angles P-C4'-P energy: -48.387 tors. eta vs tors. theta energy: -73.965 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -1018.888544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.888544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.153155 (E_RNA) where: Base-Base interactions energy: -717.056 where: short stacking energy: -315.780 Base-Backbone interact. energy: 0.532 local terms energy: -309.629077 where: bonds (distance) C4'-P energy: -47.596 bonds (distance) P-C4' energy: -71.424 flat angles C4'-P-C4' energy: -63.345 flat angles P-C4'-P energy: -45.378 tors. eta vs tors. theta energy: -81.886 Dist. restrs. and SS energy: 7.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -934.071757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.071757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.994674 (E_RNA) where: Base-Base interactions energy: -649.631 where: short stacking energy: -263.749 Base-Backbone interact. energy: 2.802 local terms energy: -290.165507 where: bonds (distance) C4'-P energy: -64.713 bonds (distance) P-C4' energy: -41.764 flat angles C4'-P-C4' energy: -65.580 flat angles P-C4'-P energy: -48.561 tors. eta vs tors. theta energy: -69.548 Dist. restrs. and SS energy: 2.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -1366.737997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.737997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.971384 (E_RNA) where: Base-Base interactions energy: -930.886 where: short stacking energy: -430.358 Base-Backbone interact. energy: -1.264 local terms energy: -434.821482 where: bonds (distance) C4'-P energy: -80.507 bonds (distance) P-C4' energy: -73.281 flat angles C4'-P-C4' energy: -92.197 flat angles P-C4'-P energy: -59.338 tors. eta vs tors. theta energy: -129.499 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -1364.170964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.170964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.387034 (E_RNA) where: Base-Base interactions energy: -957.351 where: short stacking energy: -407.401 Base-Backbone interact. energy: -2.114 local terms energy: -413.922379 where: bonds (distance) C4'-P energy: -68.806 bonds (distance) P-C4' energy: -75.872 flat angles C4'-P-C4' energy: -89.020 flat angles P-C4'-P energy: -54.126 tors. eta vs tors. theta energy: -126.098 Dist. restrs. and SS energy: 9.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -1258.747386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.747386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.695053 (E_RNA) where: Base-Base interactions energy: -861.910 where: short stacking energy: -379.763 Base-Backbone interact. energy: 1.269 local terms energy: -399.053731 where: bonds (distance) C4'-P energy: -72.947 bonds (distance) P-C4' energy: -78.398 flat angles C4'-P-C4' energy: -87.297 flat angles P-C4'-P energy: -57.809 tors. eta vs tors. theta energy: -102.602 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -1249.580654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.580654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.820486 (E_RNA) where: Base-Base interactions energy: -864.935 where: short stacking energy: -355.438 Base-Backbone interact. energy: -1.376 local terms energy: -383.509753 where: bonds (distance) C4'-P energy: -64.465 bonds (distance) P-C4' energy: -75.491 flat angles C4'-P-C4' energy: -77.176 flat angles P-C4'-P energy: -57.742 tors. eta vs tors. theta energy: -108.635 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -1176.429261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.429261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.647876 (E_RNA) where: Base-Base interactions energy: -822.938 where: short stacking energy: -365.658 Base-Backbone interact. energy: -0.728 local terms energy: -353.981310 where: bonds (distance) C4'-P energy: -55.662 bonds (distance) P-C4' energy: -68.926 flat angles C4'-P-C4' energy: -71.172 flat angles P-C4'-P energy: -54.505 tors. eta vs tors. theta energy: -103.716 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -1132.000285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.000285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.563289 (E_RNA) where: Base-Base interactions energy: -775.309 where: short stacking energy: -324.342 Base-Backbone interact. energy: 2.121 local terms energy: -360.375984 where: bonds (distance) C4'-P energy: -60.715 bonds (distance) P-C4' energy: -63.685 flat angles C4'-P-C4' energy: -82.229 flat angles P-C4'-P energy: -49.375 tors. eta vs tors. theta energy: -104.372 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -1153.568294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.568294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.791891 (E_RNA) where: Base-Base interactions energy: -804.128 where: short stacking energy: -353.939 Base-Backbone interact. energy: 2.145 local terms energy: -352.809243 where: bonds (distance) C4'-P energy: -63.694 bonds (distance) P-C4' energy: -53.251 flat angles C4'-P-C4' energy: -80.428 flat angles P-C4'-P energy: -49.485 tors. eta vs tors. theta energy: -105.951 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -1037.925709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.925709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.052830 (E_RNA) where: Base-Base interactions energy: -729.994 where: short stacking energy: -297.891 Base-Backbone interact. energy: 0.733 local terms energy: -309.791492 where: bonds (distance) C4'-P energy: -57.613 bonds (distance) P-C4' energy: -59.035 flat angles C4'-P-C4' energy: -76.228 flat angles P-C4'-P energy: -40.447 tors. eta vs tors. theta energy: -76.468 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -1014.573188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.573188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.316648 (E_RNA) where: Base-Base interactions energy: -707.656 where: short stacking energy: -287.651 Base-Backbone interact. energy: -1.440 local terms energy: -308.220402 where: bonds (distance) C4'-P energy: -52.222 bonds (distance) P-C4' energy: -68.565 flat angles C4'-P-C4' energy: -65.667 flat angles P-C4'-P energy: -54.311 tors. eta vs tors. theta energy: -67.456 Dist. restrs. and SS energy: 2.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -942.297223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.297223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.963709 (E_RNA) where: Base-Base interactions energy: -645.227 where: short stacking energy: -263.568 Base-Backbone interact. energy: 1.169 local terms energy: -299.905341 where: bonds (distance) C4'-P energy: -63.998 bonds (distance) P-C4' energy: -63.527 flat angles C4'-P-C4' energy: -70.046 flat angles P-C4'-P energy: -36.182 tors. eta vs tors. theta energy: -66.152 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -1380.039689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.039689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.763902 (E_RNA) where: Base-Base interactions energy: -936.217 where: short stacking energy: -427.110 Base-Backbone interact. energy: -0.231 local terms energy: -444.315492 where: bonds (distance) C4'-P energy: -68.654 bonds (distance) P-C4' energy: -80.735 flat angles C4'-P-C4' energy: -94.595 flat angles P-C4'-P energy: -64.030 tors. eta vs tors. theta energy: -136.301 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -1370.253999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.253999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.594767 (E_RNA) where: Base-Base interactions energy: -946.956 where: short stacking energy: -422.761 Base-Backbone interact. energy: -1.670 local terms energy: -430.968583 where: bonds (distance) C4'-P energy: -74.889 bonds (distance) P-C4' energy: -81.677 flat angles C4'-P-C4' energy: -87.248 flat angles P-C4'-P energy: -62.317 tors. eta vs tors. theta energy: -124.838 Dist. restrs. and SS energy: 9.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -1260.264895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.264895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.040754 (E_RNA) where: Base-Base interactions energy: -874.529 where: short stacking energy: -398.410 Base-Backbone interact. energy: 1.383 local terms energy: -387.894524 where: bonds (distance) C4'-P energy: -64.770 bonds (distance) P-C4' energy: -76.377 flat angles C4'-P-C4' energy: -86.741 flat angles P-C4'-P energy: -45.355 tors. eta vs tors. theta energy: -114.652 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -1244.379299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.379299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.750819 (E_RNA) where: Base-Base interactions energy: -900.229 where: short stacking energy: -364.628 Base-Backbone interact. energy: 3.114 local terms energy: -347.636230 where: bonds (distance) C4'-P energy: -62.240 bonds (distance) P-C4' energy: -68.081 flat angles C4'-P-C4' energy: -68.391 flat angles P-C4'-P energy: -40.811 tors. eta vs tors. theta energy: -108.112 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -1145.898803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.898803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.063562 (E_RNA) where: Base-Base interactions energy: -792.857 where: short stacking energy: -335.626 Base-Backbone interact. energy: -1.462 local terms energy: -352.744082 where: bonds (distance) C4'-P energy: -66.536 bonds (distance) P-C4' energy: -63.619 flat angles C4'-P-C4' energy: -75.825 flat angles P-C4'-P energy: -54.284 tors. eta vs tors. theta energy: -92.479 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -1196.569738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.569738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.735115 (E_RNA) where: Base-Base interactions energy: -815.694 where: short stacking energy: -348.832 Base-Backbone interact. energy: 1.815 local terms energy: -383.855955 where: bonds (distance) C4'-P energy: -78.330 bonds (distance) P-C4' energy: -68.447 flat angles C4'-P-C4' energy: -76.137 flat angles P-C4'-P energy: -57.627 tors. eta vs tors. theta energy: -103.314 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -1039.906761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.906761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.849320 (E_RNA) where: Base-Base interactions energy: -717.365 where: short stacking energy: -296.490 Base-Backbone interact. energy: 0.256 local terms energy: -327.740622 where: bonds (distance) C4'-P energy: -65.344 bonds (distance) P-C4' energy: -68.871 flat angles C4'-P-C4' energy: -69.879 flat angles P-C4'-P energy: -45.371 tors. eta vs tors. theta energy: -78.276 Dist. restrs. and SS energy: 4.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -1081.767332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.767332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.554136 (E_RNA) where: Base-Base interactions energy: -754.992 where: short stacking energy: -324.125 Base-Backbone interact. energy: 0.357 local terms energy: -331.919252 where: bonds (distance) C4'-P energy: -50.936 bonds (distance) P-C4' energy: -59.222 flat angles C4'-P-C4' energy: -80.498 flat angles P-C4'-P energy: -49.905 tors. eta vs tors. theta energy: -91.358 Dist. restrs. and SS energy: 4.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -1041.208351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.208351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.771457 (E_RNA) where: Base-Base interactions energy: -717.630 where: short stacking energy: -285.618 Base-Backbone interact. energy: -0.531 local terms energy: -324.610479 where: bonds (distance) C4'-P energy: -62.094 bonds (distance) P-C4' energy: -72.292 flat angles C4'-P-C4' energy: -75.818 flat angles P-C4'-P energy: -39.391 tors. eta vs tors. theta energy: -75.015 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -953.889704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.889704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.186292 (E_RNA) where: Base-Base interactions energy: -667.760 where: short stacking energy: -262.523 Base-Backbone interact. energy: 4.090 local terms energy: -293.516019 where: bonds (distance) C4'-P energy: -64.316 bonds (distance) P-C4' energy: -64.619 flat angles C4'-P-C4' energy: -63.374 flat angles P-C4'-P energy: -33.796 tors. eta vs tors. theta energy: -67.410 Dist. restrs. and SS energy: 3.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -1368.467615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.467615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.738161 (E_RNA) where: Base-Base interactions energy: -957.295 where: short stacking energy: -420.792 Base-Backbone interact. energy: -0.983 local terms energy: -418.460145 where: bonds (distance) C4'-P energy: -72.634 bonds (distance) P-C4' energy: -70.458 flat angles C4'-P-C4' energy: -95.889 flat angles P-C4'-P energy: -53.835 tors. eta vs tors. theta energy: -125.644 Dist. restrs. and SS energy: 8.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -1313.016671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.016671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.993292 (E_RNA) where: Base-Base interactions energy: -902.094 where: short stacking energy: -417.757 Base-Backbone interact. energy: -0.839 local terms energy: -411.060450 where: bonds (distance) C4'-P energy: -72.840 bonds (distance) P-C4' energy: -67.477 flat angles C4'-P-C4' energy: -87.208 flat angles P-C4'-P energy: -61.105 tors. eta vs tors. theta energy: -122.431 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -1260.921801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.921801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.762789 (E_RNA) where: Base-Base interactions energy: -879.028 where: short stacking energy: -399.643 Base-Backbone interact. energy: -1.351 local terms energy: -381.384555 where: bonds (distance) C4'-P energy: -63.634 bonds (distance) P-C4' energy: -61.763 flat angles C4'-P-C4' energy: -86.359 flat angles P-C4'-P energy: -55.907 tors. eta vs tors. theta energy: -113.721 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -1256.093787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.093787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.452524 (E_RNA) where: Base-Base interactions energy: -865.290 where: short stacking energy: -377.430 Base-Backbone interact. energy: -0.994 local terms energy: -390.169237 where: bonds (distance) C4'-P energy: -69.776 bonds (distance) P-C4' energy: -71.558 flat angles C4'-P-C4' energy: -79.940 flat angles P-C4'-P energy: -55.437 tors. eta vs tors. theta energy: -113.458 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -1209.532105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.532105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.469673 (E_RNA) where: Base-Base interactions energy: -856.167 where: short stacking energy: -363.378 Base-Backbone interact. energy: -0.714 local terms energy: -353.588986 where: bonds (distance) C4'-P energy: -60.503 bonds (distance) P-C4' energy: -64.885 flat angles C4'-P-C4' energy: -85.381 flat angles P-C4'-P energy: -39.284 tors. eta vs tors. theta energy: -103.535 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -1137.803634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.803634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.547401 (E_RNA) where: Base-Base interactions energy: -796.104 where: short stacking energy: -322.043 Base-Backbone interact. energy: -0.419 local terms energy: -342.025008 where: bonds (distance) C4'-P energy: -68.570 bonds (distance) P-C4' energy: -71.152 flat angles C4'-P-C4' energy: -62.686 flat angles P-C4'-P energy: -50.098 tors. eta vs tors. theta energy: -89.519 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -1082.205266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.205266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.160183 (E_RNA) where: Base-Base interactions energy: -766.966 where: short stacking energy: -324.465 Base-Backbone interact. energy: -1.881 local terms energy: -314.313685 where: bonds (distance) C4'-P energy: -46.545 bonds (distance) P-C4' energy: -58.314 flat angles C4'-P-C4' energy: -73.169 flat angles P-C4'-P energy: -46.714 tors. eta vs tors. theta energy: -89.573 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -1049.006578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.006578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.363882 (E_RNA) where: Base-Base interactions energy: -718.072 where: short stacking energy: -301.190 Base-Backbone interact. energy: -0.949 local terms energy: -332.343074 where: bonds (distance) C4'-P energy: -54.269 bonds (distance) P-C4' energy: -73.175 flat angles C4'-P-C4' energy: -77.537 flat angles P-C4'-P energy: -44.521 tors. eta vs tors. theta energy: -82.841 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -1075.674286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.674286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.325522 (E_RNA) where: Base-Base interactions energy: -754.076 where: short stacking energy: -317.152 Base-Backbone interact. energy: -0.607 local terms energy: -321.642561 where: bonds (distance) C4'-P energy: -56.517 bonds (distance) P-C4' energy: -58.445 flat angles C4'-P-C4' energy: -69.571 flat angles P-C4'-P energy: -47.373 tors. eta vs tors. theta energy: -89.738 Dist. restrs. and SS energy: 0.651 (S_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: 30 Temperature: 1.350000 Total energy: -912.636898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.636898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.306945 (E_RNA) where: Base-Base interactions energy: -634.473 where: short stacking energy: -263.478 Base-Backbone interact. energy: 0.216 local terms energy: -291.049456 where: bonds (distance) C4'-P energy: -54.573 bonds (distance) P-C4' energy: -62.231 flat angles C4'-P-C4' energy: -70.397 flat angles P-C4'-P energy: -45.862 tors. eta vs tors. theta energy: -57.987 Dist. restrs. and SS energy: 12.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -1381.148799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.148799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.466138 (E_RNA) where: Base-Base interactions energy: -944.628 where: short stacking energy: -426.048 Base-Backbone interact. energy: -2.357 local terms energy: -440.480618 where: bonds (distance) C4'-P energy: -79.031 bonds (distance) P-C4' energy: -82.764 flat angles C4'-P-C4' energy: -91.144 flat angles P-C4'-P energy: -61.321 tors. eta vs tors. theta energy: -126.221 Dist. restrs. and SS energy: 6.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -1292.487745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.487745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.783860 (E_RNA) where: Base-Base interactions energy: -877.526 where: short stacking energy: -396.700 Base-Backbone interact. energy: -1.162 local terms energy: -414.095474 where: bonds (distance) C4'-P energy: -74.029 bonds (distance) P-C4' energy: -78.450 flat angles C4'-P-C4' energy: -82.574 flat angles P-C4'-P energy: -60.920 tors. eta vs tors. theta energy: -118.123 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -1292.028937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.028937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.590602 (E_RNA) where: Base-Base interactions energy: -877.038 where: short stacking energy: -403.707 Base-Backbone interact. energy: -0.832 local terms energy: -414.720039 where: bonds (distance) C4'-P energy: -68.793 bonds (distance) P-C4' energy: -76.166 flat angles C4'-P-C4' energy: -88.249 flat angles P-C4'-P energy: -57.100 tors. eta vs tors. theta energy: -124.412 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -1271.773134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.773134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.416969 (E_RNA) where: Base-Base interactions energy: -890.596 where: short stacking energy: -400.851 Base-Backbone interact. energy: -1.039 local terms energy: -380.781734 where: bonds (distance) C4'-P energy: -66.005 bonds (distance) P-C4' energy: -61.612 flat angles C4'-P-C4' energy: -81.648 flat angles P-C4'-P energy: -52.178 tors. eta vs tors. theta energy: -119.339 Dist. restrs. and SS energy: 0.644 (S_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: 31 Temperature: 1.100000 Total energy: -1246.664029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.664029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.024822 (E_RNA) where: Base-Base interactions energy: -869.608 where: short stacking energy: -375.870 Base-Backbone interact. energy: -1.437 local terms energy: -375.980193 where: bonds (distance) C4'-P energy: -56.635 bonds (distance) P-C4' energy: -71.270 flat angles C4'-P-C4' energy: -82.987 flat angles P-C4'-P energy: -56.701 tors. eta vs tors. theta energy: -108.387 Dist. restrs. and SS energy: 0.361 (S_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: 31 Temperature: 1.150000 Total energy: -1155.567445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.567445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.776546 (E_RNA) where: Base-Base interactions energy: -797.110 where: short stacking energy: -344.832 Base-Backbone interact. energy: -2.158 local terms energy: -357.508531 where: bonds (distance) C4'-P energy: -70.538 bonds (distance) P-C4' energy: -78.887 flat angles C4'-P-C4' energy: -68.985 flat angles P-C4'-P energy: -48.544 tors. eta vs tors. theta energy: -90.555 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -1127.340220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.340220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.304343 (E_RNA) where: Base-Base interactions energy: -796.637 where: short stacking energy: -328.228 Base-Backbone interact. energy: 0.409 local terms energy: -332.076368 where: bonds (distance) C4'-P energy: -54.574 bonds (distance) P-C4' energy: -69.669 flat angles C4'-P-C4' energy: -73.802 flat angles P-C4'-P energy: -50.855 tors. eta vs tors. theta energy: -83.176 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -1066.907372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.907372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.665462 (E_RNA) where: Base-Base interactions energy: -731.898 where: short stacking energy: -296.032 Base-Backbone interact. energy: -0.159 local terms energy: -335.608453 where: bonds (distance) C4'-P energy: -71.718 bonds (distance) P-C4' energy: -64.428 flat angles C4'-P-C4' energy: -69.414 flat angles P-C4'-P energy: -44.974 tors. eta vs tors. theta energy: -85.075 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -1021.014050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.014050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.581299 (E_RNA) where: Base-Base interactions energy: -720.943 where: short stacking energy: -289.851 Base-Backbone interact. energy: -0.953 local terms energy: -300.685434 where: bonds (distance) C4'-P energy: -65.208 bonds (distance) P-C4' energy: -61.669 flat angles C4'-P-C4' energy: -61.163 flat angles P-C4'-P energy: -37.656 tors. eta vs tors. theta energy: -74.989 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -887.957018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.957018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.820233 (E_RNA) where: Base-Base interactions energy: -620.609 where: short stacking energy: -248.085 Base-Backbone interact. energy: 3.661 local terms energy: -273.872565 where: bonds (distance) C4'-P energy: -59.967 bonds (distance) P-C4' energy: -66.059 flat angles C4'-P-C4' energy: -55.631 flat angles P-C4'-P energy: -47.074 tors. eta vs tors. theta energy: -45.142 Dist. restrs. and SS energy: 2.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -1373.056237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.056237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.252119 (E_RNA) where: Base-Base interactions energy: -940.853 where: short stacking energy: -410.621 Base-Backbone interact. energy: -0.243 local terms energy: -439.155902 where: bonds (distance) C4'-P energy: -75.357 bonds (distance) P-C4' energy: -82.498 flat angles C4'-P-C4' energy: -92.664 flat angles P-C4'-P energy: -63.768 tors. eta vs tors. theta energy: -124.869 Dist. restrs. and SS energy: 7.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -1313.979131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.979131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.351798 (E_RNA) where: Base-Base interactions energy: -903.650 where: short stacking energy: -400.667 Base-Backbone interact. energy: 0.509 local terms energy: -411.209999 where: bonds (distance) C4'-P energy: -75.501 bonds (distance) P-C4' energy: -72.531 flat angles C4'-P-C4' energy: -81.835 flat angles P-C4'-P energy: -64.253 tors. eta vs tors. theta energy: -117.089 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -1292.783141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.783141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.399522 (E_RNA) where: Base-Base interactions energy: -885.704 where: short stacking energy: -385.580 Base-Backbone interact. energy: -1.001 local terms energy: -406.694408 where: bonds (distance) C4'-P energy: -78.567 bonds (distance) P-C4' energy: -65.185 flat angles C4'-P-C4' energy: -86.675 flat angles P-C4'-P energy: -53.358 tors. eta vs tors. theta energy: -122.908 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -1249.806392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.806392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.293093 (E_RNA) where: Base-Base interactions energy: -852.697 where: short stacking energy: -372.939 Base-Backbone interact. energy: -0.607 local terms energy: -396.989981 where: bonds (distance) C4'-P energy: -65.593 bonds (distance) P-C4' energy: -76.902 flat angles C4'-P-C4' energy: -81.926 flat angles P-C4'-P energy: -53.807 tors. eta vs tors. theta energy: -118.762 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -1201.785273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.785273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.713591 (E_RNA) where: Base-Base interactions energy: -828.637 where: short stacking energy: -358.808 Base-Backbone interact. energy: 0.588 local terms energy: -374.664043 where: bonds (distance) C4'-P energy: -64.996 bonds (distance) P-C4' energy: -72.200 flat angles C4'-P-C4' energy: -77.463 flat angles P-C4'-P energy: -60.899 tors. eta vs tors. theta energy: -99.107 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -1169.114903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.114903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.298831 (E_RNA) where: Base-Base interactions energy: -811.682 where: short stacking energy: -343.939 Base-Backbone interact. energy: -3.445 local terms energy: -354.171920 where: bonds (distance) C4'-P energy: -68.123 bonds (distance) P-C4' energy: -62.922 flat angles C4'-P-C4' energy: -81.328 flat angles P-C4'-P energy: -51.104 tors. eta vs tors. theta energy: -90.696 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -1096.368427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.368427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.039265 (E_RNA) where: Base-Base interactions energy: -753.314 where: short stacking energy: -319.299 Base-Backbone interact. energy: -1.257 local terms energy: -342.468262 where: bonds (distance) C4'-P energy: -65.122 bonds (distance) P-C4' energy: -67.704 flat angles C4'-P-C4' energy: -74.200 flat angles P-C4'-P energy: -51.441 tors. eta vs tors. theta energy: -84.001 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -1092.263924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.263924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.074099 (E_RNA) where: Base-Base interactions energy: -763.031 where: short stacking energy: -326.976 Base-Backbone interact. energy: -1.013 local terms energy: -329.030273 where: bonds (distance) C4'-P energy: -50.036 bonds (distance) P-C4' energy: -71.296 flat angles C4'-P-C4' energy: -64.890 flat angles P-C4'-P energy: -52.623 tors. eta vs tors. theta energy: -90.186 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -1017.157895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.157895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.005572 (E_RNA) where: Base-Base interactions energy: -695.074 where: short stacking energy: -279.188 Base-Backbone interact. energy: 1.778 local terms energy: -326.709758 where: bonds (distance) C4'-P energy: -69.423 bonds (distance) P-C4' energy: -57.911 flat angles C4'-P-C4' energy: -78.537 flat angles P-C4'-P energy: -45.805 tors. eta vs tors. theta energy: -75.033 Dist. restrs. and SS energy: 2.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -942.006172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.006172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.315226 (E_RNA) where: Base-Base interactions energy: -660.837 where: short stacking energy: -264.004 Base-Backbone interact. energy: -1.744 local terms energy: -283.733556 where: bonds (distance) C4'-P energy: -58.218 bonds (distance) P-C4' energy: -47.944 flat angles C4'-P-C4' energy: -60.773 flat angles P-C4'-P energy: -47.335 tors. eta vs tors. theta energy: -69.464 Dist. restrs. and SS energy: 4.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -1370.657854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.657854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.697192 (E_RNA) where: Base-Base interactions energy: -951.352 where: short stacking energy: -421.596 Base-Backbone interact. energy: -0.466 local terms energy: -427.878834 where: bonds (distance) C4'-P energy: -83.339 bonds (distance) P-C4' energy: -74.161 flat angles C4'-P-C4' energy: -77.383 flat angles P-C4'-P energy: -66.000 tors. eta vs tors. theta energy: -126.997 Dist. restrs. and SS energy: 9.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -1309.434059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.434059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.769247 (E_RNA) where: Base-Base interactions energy: -896.357 where: short stacking energy: -414.114 Base-Backbone interact. energy: -1.140 local terms energy: -412.272252 where: bonds (distance) C4'-P energy: -73.320 bonds (distance) P-C4' energy: -73.916 flat angles C4'-P-C4' energy: -84.213 flat angles P-C4'-P energy: -61.560 tors. eta vs tors. theta energy: -119.263 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -1298.053196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.053196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.504216 (E_RNA) where: Base-Base interactions energy: -893.559 where: short stacking energy: -396.676 Base-Backbone interact. energy: -0.645 local terms energy: -404.300285 where: bonds (distance) C4'-P energy: -68.503 bonds (distance) P-C4' energy: -74.014 flat angles C4'-P-C4' energy: -90.840 flat angles P-C4'-P energy: -57.100 tors. eta vs tors. theta energy: -113.842 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -1259.725307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.725307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.510924 (E_RNA) where: Base-Base interactions energy: -860.803 where: short stacking energy: -363.574 Base-Backbone interact. energy: -1.556 local terms energy: -398.151916 where: bonds (distance) C4'-P energy: -64.880 bonds (distance) P-C4' energy: -70.397 flat angles C4'-P-C4' energy: -89.202 flat angles P-C4'-P energy: -64.429 tors. eta vs tors. theta energy: -109.244 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -1194.572647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.572647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.941465 (E_RNA) where: Base-Base interactions energy: -833.235 where: short stacking energy: -368.777 Base-Backbone interact. energy: -0.707 local terms energy: -360.999535 where: bonds (distance) C4'-P energy: -57.407 bonds (distance) P-C4' energy: -69.188 flat angles C4'-P-C4' energy: -77.365 flat angles P-C4'-P energy: -55.740 tors. eta vs tors. theta energy: -101.299 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -1172.603469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.603469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.633885 (E_RNA) where: Base-Base interactions energy: -805.475 where: short stacking energy: -353.413 Base-Backbone interact. energy: -1.172 local terms energy: -367.986326 where: bonds (distance) C4'-P energy: -78.182 bonds (distance) P-C4' energy: -71.213 flat angles C4'-P-C4' energy: -77.530 flat angles P-C4'-P energy: -41.871 tors. eta vs tors. theta energy: -99.190 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -1120.286227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.286227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.885021 (E_RNA) where: Base-Base interactions energy: -789.098 where: short stacking energy: -337.263 Base-Backbone interact. energy: -0.273 local terms energy: -331.514232 where: bonds (distance) C4'-P energy: -52.680 bonds (distance) P-C4' energy: -60.731 flat angles C4'-P-C4' energy: -79.129 flat angles P-C4'-P energy: -46.986 tors. eta vs tors. theta energy: -91.988 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -1096.830428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.830428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.244914 (E_RNA) where: Base-Base interactions energy: -754.934 where: short stacking energy: -318.789 Base-Backbone interact. energy: -0.670 local terms energy: -342.640618 where: bonds (distance) C4'-P energy: -65.056 bonds (distance) P-C4' energy: -65.963 flat angles C4'-P-C4' energy: -68.913 flat angles P-C4'-P energy: -53.148 tors. eta vs tors. theta energy: -89.559 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -1035.769736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.769736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.437957 (E_RNA) where: Base-Base interactions energy: -729.578 where: short stacking energy: -307.498 Base-Backbone interact. energy: 3.613 local terms energy: -310.473457 where: bonds (distance) C4'-P energy: -53.138 bonds (distance) P-C4' energy: -62.761 flat angles C4'-P-C4' energy: -74.131 flat angles P-C4'-P energy: -39.790 tors. eta vs tors. theta energy: -80.653 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -939.644449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.644449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.927260 (E_RNA) where: Base-Base interactions energy: -644.986 where: short stacking energy: -268.076 Base-Backbone interact. energy: 2.093 local terms energy: -299.034728 where: bonds (distance) C4'-P energy: -45.054 bonds (distance) P-C4' energy: -66.801 flat angles C4'-P-C4' energy: -70.910 flat angles P-C4'-P energy: -52.400 tors. eta vs tors. theta energy: -63.870 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -1371.101305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.101305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.773951 (E_RNA) where: Base-Base interactions energy: -945.425 where: short stacking energy: -431.201 Base-Backbone interact. energy: -0.713 local terms energy: -431.635884 where: bonds (distance) C4'-P energy: -85.880 bonds (distance) P-C4' energy: -72.188 flat angles C4'-P-C4' energy: -87.383 flat angles P-C4'-P energy: -58.712 tors. eta vs tors. theta energy: -127.473 Dist. restrs. and SS energy: 6.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -1325.569856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.569856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.962233 (E_RNA) where: Base-Base interactions energy: -899.439 where: short stacking energy: -407.146 Base-Backbone interact. energy: -0.354 local terms energy: -427.169613 where: bonds (distance) C4'-P energy: -72.691 bonds (distance) P-C4' energy: -79.809 flat angles C4'-P-C4' energy: -87.937 flat angles P-C4'-P energy: -62.631 tors. eta vs tors. theta energy: -124.101 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -1269.784572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.784572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.570524 (E_RNA) where: Base-Base interactions energy: -871.676 where: short stacking energy: -394.491 Base-Backbone interact. energy: -0.736 local terms energy: -398.159278 where: bonds (distance) C4'-P energy: -74.149 bonds (distance) P-C4' energy: -69.065 flat angles C4'-P-C4' energy: -81.496 flat angles P-C4'-P energy: -55.706 tors. eta vs tors. theta energy: -117.743 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -1230.480769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.480769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.038409 (E_RNA) where: Base-Base interactions energy: -858.293 where: short stacking energy: -370.837 Base-Backbone interact. energy: -0.716 local terms energy: -372.029007 where: bonds (distance) C4'-P energy: -59.409 bonds (distance) P-C4' energy: -66.463 flat angles C4'-P-C4' energy: -81.941 flat angles P-C4'-P energy: -56.930 tors. eta vs tors. theta energy: -107.286 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -1195.385135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.385135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.930309 (E_RNA) where: Base-Base interactions energy: -821.641 where: short stacking energy: -344.032 Base-Backbone interact. energy: -1.862 local terms energy: -372.427745 where: bonds (distance) C4'-P energy: -68.226 bonds (distance) P-C4' energy: -72.635 flat angles C4'-P-C4' energy: -72.673 flat angles P-C4'-P energy: -60.945 tors. eta vs tors. theta energy: -97.948 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -1146.144603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.144603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.563644 (E_RNA) where: Base-Base interactions energy: -811.161 where: short stacking energy: -339.504 Base-Backbone interact. energy: -1.584 local terms energy: -333.818631 where: bonds (distance) C4'-P energy: -61.360 bonds (distance) P-C4' energy: -66.341 flat angles C4'-P-C4' energy: -67.792 flat angles P-C4'-P energy: -59.009 tors. eta vs tors. theta energy: -79.317 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -1140.269832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.269832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.600436 (E_RNA) where: Base-Base interactions energy: -787.391 where: short stacking energy: -335.714 Base-Backbone interact. energy: -1.449 local terms energy: -352.760225 where: bonds (distance) C4'-P energy: -63.037 bonds (distance) P-C4' energy: -63.308 flat angles C4'-P-C4' energy: -78.465 flat angles P-C4'-P energy: -50.644 tors. eta vs tors. theta energy: -97.307 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -1106.888543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.888543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.539641 (E_RNA) where: Base-Base interactions energy: -758.686 where: short stacking energy: -312.104 Base-Backbone interact. energy: -0.202 local terms energy: -348.651772 where: bonds (distance) C4'-P energy: -55.442 bonds (distance) P-C4' energy: -64.702 flat angles C4'-P-C4' energy: -79.764 flat angles P-C4'-P energy: -55.066 tors. eta vs tors. theta energy: -93.678 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -1093.355494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.355494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.514247 (E_RNA) where: Base-Base interactions energy: -742.370 where: short stacking energy: -322.018 Base-Backbone interact. energy: 0.335 local terms energy: -352.479612 where: bonds (distance) C4'-P energy: -65.114 bonds (distance) P-C4' energy: -61.842 flat angles C4'-P-C4' energy: -77.915 flat angles P-C4'-P energy: -52.436 tors. eta vs tors. theta energy: -95.173 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -960.467034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.467034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.486086 (E_RNA) where: Base-Base interactions energy: -669.668 where: short stacking energy: -273.453 Base-Backbone interact. energy: 0.267 local terms energy: -293.084626 where: bonds (distance) C4'-P energy: -48.566 bonds (distance) P-C4' energy: -62.438 flat angles C4'-P-C4' energy: -63.327 flat angles P-C4'-P energy: -45.453 tors. eta vs tors. theta energy: -73.301 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -1357.281866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.281866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.012982 (E_RNA) where: Base-Base interactions energy: -915.487 where: short stacking energy: -414.806 Base-Backbone interact. energy: -0.006 local terms energy: -448.520001 where: bonds (distance) C4'-P energy: -63.642 bonds (distance) P-C4' energy: -84.849 flat angles C4'-P-C4' energy: -98.739 flat angles P-C4'-P energy: -69.550 tors. eta vs tors. theta energy: -131.740 Dist. restrs. and SS energy: 6.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -1341.155291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.155291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.899021 (E_RNA) where: Base-Base interactions energy: -903.648 where: short stacking energy: -411.522 Base-Backbone interact. energy: -0.316 local terms energy: -437.934732 where: bonds (distance) C4'-P energy: -65.920 bonds (distance) P-C4' energy: -81.805 flat angles C4'-P-C4' energy: -95.356 flat angles P-C4'-P energy: -65.924 tors. eta vs tors. theta energy: -128.929 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -1278.716115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.716115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.431738 (E_RNA) where: Base-Base interactions energy: -881.169 where: short stacking energy: -388.068 Base-Backbone interact. energy: -0.362 local terms energy: -397.900260 where: bonds (distance) C4'-P energy: -65.235 bonds (distance) P-C4' energy: -72.978 flat angles C4'-P-C4' energy: -81.733 flat angles P-C4'-P energy: -62.092 tors. eta vs tors. theta energy: -115.863 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -1227.843354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.843354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.149481 (E_RNA) where: Base-Base interactions energy: -844.080 where: short stacking energy: -364.311 Base-Backbone interact. energy: -0.399 local terms energy: -384.670007 where: bonds (distance) C4'-P energy: -66.803 bonds (distance) P-C4' energy: -69.617 flat angles C4'-P-C4' energy: -81.579 flat angles P-C4'-P energy: -49.641 tors. eta vs tors. theta energy: -117.030 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -1210.142091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.142091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.310663 (E_RNA) where: Base-Base interactions energy: -841.822 where: short stacking energy: -371.089 Base-Backbone interact. energy: -0.998 local terms energy: -368.491335 where: bonds (distance) C4'-P energy: -60.726 bonds (distance) P-C4' energy: -65.867 flat angles C4'-P-C4' energy: -73.237 flat angles P-C4'-P energy: -57.888 tors. eta vs tors. theta energy: -110.773 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -1162.066328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.066328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.595082 (E_RNA) where: Base-Base interactions energy: -809.898 where: short stacking energy: -339.093 Base-Backbone interact. energy: -0.350 local terms energy: -352.347137 where: bonds (distance) C4'-P energy: -77.230 bonds (distance) P-C4' energy: -63.341 flat angles C4'-P-C4' energy: -68.667 flat angles P-C4'-P energy: -47.027 tors. eta vs tors. theta energy: -96.081 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -1127.591394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.591394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.621137 (E_RNA) where: Base-Base interactions energy: -797.452 where: short stacking energy: -346.178 Base-Backbone interact. energy: 0.048 local terms energy: -331.217021 where: bonds (distance) C4'-P energy: -55.667 bonds (distance) P-C4' energy: -54.746 flat angles C4'-P-C4' energy: -72.179 flat angles P-C4'-P energy: -48.990 tors. eta vs tors. theta energy: -99.635 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -1086.416667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.416667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.955987 (E_RNA) where: Base-Base interactions energy: -758.331 where: short stacking energy: -316.360 Base-Backbone interact. energy: -0.824 local terms energy: -328.800811 where: bonds (distance) C4'-P energy: -59.883 bonds (distance) P-C4' energy: -56.474 flat angles C4'-P-C4' energy: -78.624 flat angles P-C4'-P energy: -41.251 tors. eta vs tors. theta energy: -92.569 Dist. restrs. and SS energy: 1.539 (S_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: 35 Temperature: 1.300000 Total energy: -1029.663421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.663421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.990722 (E_RNA) where: Base-Base interactions energy: -724.827 where: short stacking energy: -294.874 Base-Backbone interact. energy: -0.327 local terms energy: -304.837145 where: bonds (distance) C4'-P energy: -59.860 bonds (distance) P-C4' energy: -48.977 flat angles C4'-P-C4' energy: -71.675 flat angles P-C4'-P energy: -48.713 tors. eta vs tors. theta energy: -75.613 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -990.170681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.170681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.987148 (E_RNA) where: Base-Base interactions energy: -673.001 where: short stacking energy: -267.884 Base-Backbone interact. energy: -1.212 local terms energy: -317.774426 where: bonds (distance) C4'-P energy: -62.907 bonds (distance) P-C4' energy: -62.179 flat angles C4'-P-C4' energy: -72.880 flat angles P-C4'-P energy: -41.907 tors. eta vs tors. theta energy: -77.902 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -1363.775229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.775229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.181886 (E_RNA) where: Base-Base interactions energy: -932.749 where: short stacking energy: -421.116 Base-Backbone interact. energy: 1.564 local terms energy: -434.997771 where: bonds (distance) C4'-P energy: -71.866 bonds (distance) P-C4' energy: -81.334 flat angles C4'-P-C4' energy: -87.101 flat angles P-C4'-P energy: -63.761 tors. eta vs tors. theta energy: -130.936 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -1335.732574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.732574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.888571 (E_RNA) where: Base-Base interactions energy: -926.524 where: short stacking energy: -412.567 Base-Backbone interact. energy: -0.199 local terms energy: -418.166208 where: bonds (distance) C4'-P energy: -71.389 bonds (distance) P-C4' energy: -76.825 flat angles C4'-P-C4' energy: -84.836 flat angles P-C4'-P energy: -62.857 tors. eta vs tors. theta energy: -122.258 Dist. restrs. and SS energy: 9.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -1284.285999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.285999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.655062 (E_RNA) where: Base-Base interactions energy: -872.271 where: short stacking energy: -383.673 Base-Backbone interact. energy: -1.946 local terms energy: -410.438530 where: bonds (distance) C4'-P energy: -71.754 bonds (distance) P-C4' energy: -81.284 flat angles C4'-P-C4' energy: -85.652 flat angles P-C4'-P energy: -60.550 tors. eta vs tors. theta energy: -111.199 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -1230.526612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.526612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.310364 (E_RNA) where: Base-Base interactions energy: -857.261 where: short stacking energy: -383.909 Base-Backbone interact. energy: -0.381 local terms energy: -373.667670 where: bonds (distance) C4'-P energy: -59.246 bonds (distance) P-C4' energy: -73.470 flat angles C4'-P-C4' energy: -81.317 flat angles P-C4'-P energy: -46.747 tors. eta vs tors. theta energy: -112.888 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -1185.071949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.071949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.635587 (E_RNA) where: Base-Base interactions energy: -809.081 where: short stacking energy: -358.397 Base-Backbone interact. energy: 0.070 local terms energy: -376.624613 where: bonds (distance) C4'-P energy: -62.457 bonds (distance) P-C4' energy: -75.148 flat angles C4'-P-C4' energy: -78.452 flat angles P-C4'-P energy: -60.702 tors. eta vs tors. theta energy: -99.866 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -1167.521321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.521321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.412277 (E_RNA) where: Base-Base interactions energy: -817.084 where: short stacking energy: -348.091 Base-Backbone interact. energy: -1.561 local terms energy: -349.767153 where: bonds (distance) C4'-P energy: -63.405 bonds (distance) P-C4' energy: -61.495 flat angles C4'-P-C4' energy: -77.075 flat angles P-C4'-P energy: -57.100 tors. eta vs tors. theta energy: -90.692 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -1126.630343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.630343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.772716 (E_RNA) where: Base-Base interactions energy: -780.671 where: short stacking energy: -329.841 Base-Backbone interact. energy: -1.305 local terms energy: -345.796388 where: bonds (distance) C4'-P energy: -58.555 bonds (distance) P-C4' energy: -76.268 flat angles C4'-P-C4' energy: -78.558 flat angles P-C4'-P energy: -43.999 tors. eta vs tors. theta energy: -88.417 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -1065.605010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.605010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.556596 (E_RNA) where: Base-Base interactions energy: -743.774 where: short stacking energy: -308.259 Base-Backbone interact. energy: -0.807 local terms energy: -321.976147 where: bonds (distance) C4'-P energy: -58.920 bonds (distance) P-C4' energy: -56.399 flat angles C4'-P-C4' energy: -74.875 flat angles P-C4'-P energy: -44.137 tors. eta vs tors. theta energy: -87.645 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -1030.665282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.665282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.179499 (E_RNA) where: Base-Base interactions energy: -727.203 where: short stacking energy: -295.902 Base-Backbone interact. energy: 0.037 local terms energy: -304.013297 where: bonds (distance) C4'-P energy: -45.886 bonds (distance) P-C4' energy: -60.410 flat angles C4'-P-C4' energy: -74.332 flat angles P-C4'-P energy: -42.798 tors. eta vs tors. theta energy: -80.588 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -986.646066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.646066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.634545 (E_RNA) where: Base-Base interactions energy: -679.667 where: short stacking energy: -280.023 Base-Backbone interact. energy: -1.454 local terms energy: -308.513953 where: bonds (distance) C4'-P energy: -57.574 bonds (distance) P-C4' energy: -65.629 flat angles C4'-P-C4' energy: -76.226 flat angles P-C4'-P energy: -37.240 tors. eta vs tors. theta energy: -71.846 Dist. restrs. and SS energy: 2.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -1339.016883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.016883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.375928 (E_RNA) where: Base-Base interactions energy: -920.043 where: short stacking energy: -415.108 Base-Backbone interact. energy: 2.576 local terms energy: -421.908919 where: bonds (distance) C4'-P energy: -73.735 bonds (distance) P-C4' energy: -77.899 flat angles C4'-P-C4' energy: -88.107 flat angles P-C4'-P energy: -61.520 tors. eta vs tors. theta energy: -120.648 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -1317.889671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.889671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.006068 (E_RNA) where: Base-Base interactions energy: -906.341 where: short stacking energy: -409.787 Base-Backbone interact. energy: -0.186 local terms energy: -411.479031 where: bonds (distance) C4'-P energy: -69.317 bonds (distance) P-C4' energy: -86.274 flat angles C4'-P-C4' energy: -77.693 flat angles P-C4'-P energy: -60.174 tors. eta vs tors. theta energy: -118.021 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -1281.684694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.684694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.767740 (E_RNA) where: Base-Base interactions energy: -886.017 where: short stacking energy: -388.533 Base-Backbone interact. energy: -0.424 local terms energy: -404.326654 where: bonds (distance) C4'-P energy: -72.443 bonds (distance) P-C4' energy: -71.501 flat angles C4'-P-C4' energy: -85.205 flat angles P-C4'-P energy: -60.442 tors. eta vs tors. theta energy: -114.736 Dist. restrs. and SS energy: 9.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -1260.282407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.282407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.564286 (E_RNA) where: Base-Base interactions energy: -860.304 where: short stacking energy: -381.211 Base-Backbone interact. energy: -0.196 local terms energy: -401.064283 where: bonds (distance) C4'-P energy: -66.814 bonds (distance) P-C4' energy: -79.584 flat angles C4'-P-C4' energy: -75.920 flat angles P-C4'-P energy: -60.684 tors. eta vs tors. theta energy: -118.062 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -1193.626522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.626522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.137161 (E_RNA) where: Base-Base interactions energy: -807.592 where: short stacking energy: -350.323 Base-Backbone interact. energy: -0.338 local terms energy: -386.207640 where: bonds (distance) C4'-P energy: -67.131 bonds (distance) P-C4' energy: -74.892 flat angles C4'-P-C4' energy: -83.426 flat angles P-C4'-P energy: -53.598 tors. eta vs tors. theta energy: -107.160 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -1157.020587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.020587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.503191 (E_RNA) where: Base-Base interactions energy: -818.742 where: short stacking energy: -356.055 Base-Backbone interact. energy: -0.495 local terms energy: -338.265690 where: bonds (distance) C4'-P energy: -55.822 bonds (distance) P-C4' energy: -64.307 flat angles C4'-P-C4' energy: -71.600 flat angles P-C4'-P energy: -45.901 tors. eta vs tors. theta energy: -100.635 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -1159.470890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.470890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.190638 (E_RNA) where: Base-Base interactions energy: -801.570 where: short stacking energy: -339.162 Base-Backbone interact. energy: -0.437 local terms energy: -358.183564 where: bonds (distance) C4'-P energy: -62.818 bonds (distance) P-C4' energy: -62.128 flat angles C4'-P-C4' energy: -71.675 flat angles P-C4'-P energy: -57.152 tors. eta vs tors. theta energy: -104.411 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -1065.417541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.417541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.983133 (E_RNA) where: Base-Base interactions energy: -722.573 where: short stacking energy: -295.945 Base-Backbone interact. energy: 1.267 local terms energy: -344.677445 where: bonds (distance) C4'-P energy: -69.012 bonds (distance) P-C4' energy: -76.765 flat angles C4'-P-C4' energy: -70.571 flat angles P-C4'-P energy: -47.049 tors. eta vs tors. theta energy: -81.280 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -1036.511847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.511847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.271950 (E_RNA) where: Base-Base interactions energy: -741.464 where: short stacking energy: -298.360 Base-Backbone interact. energy: 4.910 local terms energy: -302.718261 where: bonds (distance) C4'-P energy: -52.783 bonds (distance) P-C4' energy: -57.531 flat angles C4'-P-C4' energy: -62.022 flat angles P-C4'-P energy: -46.759 tors. eta vs tors. theta energy: -83.622 Dist. restrs. and SS energy: 2.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -945.197279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.197279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.742142 (E_RNA) where: Base-Base interactions energy: -650.211 where: short stacking energy: -255.346 Base-Backbone interact. energy: -1.961 local terms energy: -296.570353 where: bonds (distance) C4'-P energy: -57.504 bonds (distance) P-C4' energy: -69.124 flat angles C4'-P-C4' energy: -61.944 flat angles P-C4'-P energy: -39.781 tors. eta vs tors. theta energy: -68.217 Dist. restrs. and SS energy: 3.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -1337.169093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.169093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.175821 (E_RNA) where: Base-Base interactions energy: -929.513 where: short stacking energy: -426.336 Base-Backbone interact. energy: -1.346 local terms energy: -407.316351 where: bonds (distance) C4'-P energy: -77.664 bonds (distance) P-C4' energy: -65.251 flat angles C4'-P-C4' energy: -80.201 flat angles P-C4'-P energy: -59.777 tors. eta vs tors. theta energy: -124.424 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -1329.326858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.326858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.118956 (E_RNA) where: Base-Base interactions energy: -921.039 where: short stacking energy: -415.117 Base-Backbone interact. energy: -1.864 local terms energy: -407.216258 where: bonds (distance) C4'-P energy: -64.159 bonds (distance) P-C4' energy: -88.387 flat angles C4'-P-C4' energy: -82.985 flat angles P-C4'-P energy: -55.392 tors. eta vs tors. theta energy: -116.294 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -1285.408226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.408226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.106658 (E_RNA) where: Base-Base interactions energy: -889.724 where: short stacking energy: -377.656 Base-Backbone interact. energy: -0.122 local terms energy: -396.259958 where: bonds (distance) C4'-P energy: -76.232 bonds (distance) P-C4' energy: -71.910 flat angles C4'-P-C4' energy: -80.886 flat angles P-C4'-P energy: -57.067 tors. eta vs tors. theta energy: -110.165 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -1230.868572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.868572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.810173 (E_RNA) where: Base-Base interactions energy: -850.887 where: short stacking energy: -390.952 Base-Backbone interact. energy: -0.775 local terms energy: -387.147797 where: bonds (distance) C4'-P energy: -69.421 bonds (distance) P-C4' energy: -80.261 flat angles C4'-P-C4' energy: -78.703 flat angles P-C4'-P energy: -39.367 tors. eta vs tors. theta energy: -119.396 Dist. restrs. and SS energy: 7.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -1190.280623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.280623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.350445 (E_RNA) where: Base-Base interactions energy: -811.747 where: short stacking energy: -353.711 Base-Backbone interact. energy: -0.766 local terms energy: -378.837139 where: bonds (distance) C4'-P energy: -69.082 bonds (distance) P-C4' energy: -70.845 flat angles C4'-P-C4' energy: -78.739 flat angles P-C4'-P energy: -55.144 tors. eta vs tors. theta energy: -105.027 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -1134.694599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.694599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.866509 (E_RNA) where: Base-Base interactions energy: -786.769 where: short stacking energy: -341.377 Base-Backbone interact. energy: -0.899 local terms energy: -348.197968 where: bonds (distance) C4'-P energy: -72.569 bonds (distance) P-C4' energy: -62.130 flat angles C4'-P-C4' energy: -83.691 flat angles P-C4'-P energy: -39.862 tors. eta vs tors. theta energy: -89.946 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -1134.834526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.834526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.381492 (E_RNA) where: Base-Base interactions energy: -777.979 where: short stacking energy: -320.863 Base-Backbone interact. energy: -1.107 local terms energy: -356.295720 where: bonds (distance) C4'-P energy: -68.906 bonds (distance) P-C4' energy: -70.004 flat angles C4'-P-C4' energy: -78.093 flat angles P-C4'-P energy: -43.683 tors. eta vs tors. theta energy: -95.610 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -1056.077570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.077570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.907296 (E_RNA) where: Base-Base interactions energy: -713.764 where: short stacking energy: -304.115 Base-Backbone interact. energy: 1.195 local terms energy: -345.338563 where: bonds (distance) C4'-P energy: -67.791 bonds (distance) P-C4' energy: -66.548 flat angles C4'-P-C4' energy: -78.201 flat angles P-C4'-P energy: -51.842 tors. eta vs tors. theta energy: -80.957 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -1045.585618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.585618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.382683 (E_RNA) where: Base-Base interactions energy: -734.805 where: short stacking energy: -292.503 Base-Backbone interact. energy: -0.326 local terms energy: -311.252491 where: bonds (distance) C4'-P energy: -66.458 bonds (distance) P-C4' energy: -66.380 flat angles C4'-P-C4' energy: -61.133 flat angles P-C4'-P energy: -45.952 tors. eta vs tors. theta energy: -71.330 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -950.994644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.994644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.187354 (E_RNA) where: Base-Base interactions energy: -665.123 where: short stacking energy: -279.103 Base-Backbone interact. energy: -0.202 local terms energy: -287.862893 where: bonds (distance) C4'-P energy: -56.394 bonds (distance) P-C4' energy: -53.694 flat angles C4'-P-C4' energy: -64.406 flat angles P-C4'-P energy: -47.237 tors. eta vs tors. theta energy: -66.133 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -1364.148692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.148692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.024838 (E_RNA) where: Base-Base interactions energy: -937.376 where: short stacking energy: -434.661 Base-Backbone interact. energy: -0.451 local terms energy: -427.197773 where: bonds (distance) C4'-P energy: -73.809 bonds (distance) P-C4' energy: -66.936 flat angles C4'-P-C4' energy: -90.888 flat angles P-C4'-P energy: -64.322 tors. eta vs tors. theta energy: -131.242 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -1320.594261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.594261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.151187 (E_RNA) where: Base-Base interactions energy: -907.974 where: short stacking energy: -413.546 Base-Backbone interact. energy: -1.049 local terms energy: -412.128330 where: bonds (distance) C4'-P energy: -78.332 bonds (distance) P-C4' energy: -75.144 flat angles C4'-P-C4' energy: -82.214 flat angles P-C4'-P energy: -56.735 tors. eta vs tors. theta energy: -119.704 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -1266.271961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.271961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.473880 (E_RNA) where: Base-Base interactions energy: -873.831 where: short stacking energy: -377.107 Base-Backbone interact. energy: -0.760 local terms energy: -392.882648 where: bonds (distance) C4'-P energy: -75.522 bonds (distance) P-C4' energy: -70.429 flat angles C4'-P-C4' energy: -83.592 flat angles P-C4'-P energy: -54.745 tors. eta vs tors. theta energy: -108.595 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -1193.043703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.043703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.438229 (E_RNA) where: Base-Base interactions energy: -829.673 where: short stacking energy: -350.436 Base-Backbone interact. energy: -1.250 local terms energy: -362.515019 where: bonds (distance) C4'-P energy: -66.160 bonds (distance) P-C4' energy: -70.058 flat angles C4'-P-C4' energy: -76.987 flat angles P-C4'-P energy: -52.393 tors. eta vs tors. theta energy: -96.916 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -1189.235174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.235174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.863136 (E_RNA) where: Base-Base interactions energy: -816.138 where: short stacking energy: -347.231 Base-Backbone interact. energy: -0.143 local terms energy: -380.582097 where: bonds (distance) C4'-P energy: -75.146 bonds (distance) P-C4' energy: -66.078 flat angles C4'-P-C4' energy: -77.565 flat angles P-C4'-P energy: -55.769 tors. eta vs tors. theta energy: -106.024 Dist. restrs. and SS energy: 7.628 (S_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: 39 Temperature: 1.150000 Total energy: -1173.015393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.015393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.950964 (E_RNA) where: Base-Base interactions energy: -789.112 where: short stacking energy: -344.878 Base-Backbone interact. energy: -1.961 local terms energy: -382.877385 where: bonds (distance) C4'-P energy: -70.810 bonds (distance) P-C4' energy: -74.878 flat angles C4'-P-C4' energy: -78.186 flat angles P-C4'-P energy: -59.716 tors. eta vs tors. theta energy: -99.287 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -1135.193126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.193126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.079800 (E_RNA) where: Base-Base interactions energy: -768.451 where: short stacking energy: -321.165 Base-Backbone interact. energy: -0.597 local terms energy: -367.032249 where: bonds (distance) C4'-P energy: -67.337 bonds (distance) P-C4' energy: -73.611 flat angles C4'-P-C4' energy: -74.551 flat angles P-C4'-P energy: -52.026 tors. eta vs tors. theta energy: -99.507 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -1085.177195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.177195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.462732 (E_RNA) where: Base-Base interactions energy: -754.329 where: short stacking energy: -331.530 Base-Backbone interact. energy: -0.888 local terms energy: -331.246069 where: bonds (distance) C4'-P energy: -60.329 bonds (distance) P-C4' energy: -62.672 flat angles C4'-P-C4' energy: -71.902 flat angles P-C4'-P energy: -47.419 tors. eta vs tors. theta energy: -88.923 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -1049.717167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.717167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.658482 (E_RNA) where: Base-Base interactions energy: -743.739 where: short stacking energy: -304.138 Base-Backbone interact. energy: -0.275 local terms energy: -306.644006 where: bonds (distance) C4'-P energy: -56.208 bonds (distance) P-C4' energy: -57.226 flat angles C4'-P-C4' energy: -72.494 flat angles P-C4'-P energy: -47.509 tors. eta vs tors. theta energy: -73.207 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -943.705923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.705923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.143394 (E_RNA) where: Base-Base interactions energy: -662.088 where: short stacking energy: -265.041 Base-Backbone interact. energy: 5.649 local terms energy: -289.704668 where: bonds (distance) C4'-P energy: -50.255 bonds (distance) P-C4' energy: -60.854 flat angles C4'-P-C4' energy: -66.163 flat angles P-C4'-P energy: -45.639 tors. eta vs tors. theta energy: -66.794 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -1367.676986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.676986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.440331 (E_RNA) where: Base-Base interactions energy: -933.405 where: short stacking energy: -438.411 Base-Backbone interact. energy: -0.477 local terms energy: -435.558252 where: bonds (distance) C4'-P energy: -72.019 bonds (distance) P-C4' energy: -78.758 flat angles C4'-P-C4' energy: -88.700 flat angles P-C4'-P energy: -64.100 tors. eta vs tors. theta energy: -131.981 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -1315.314795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.314795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.538759 (E_RNA) where: Base-Base interactions energy: -897.789 where: short stacking energy: -398.435 Base-Backbone interact. energy: -0.508 local terms energy: -417.241859 where: bonds (distance) C4'-P energy: -68.364 bonds (distance) P-C4' energy: -86.729 flat angles C4'-P-C4' energy: -84.393 flat angles P-C4'-P energy: -60.730 tors. eta vs tors. theta energy: -117.026 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -1317.727122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.727122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.072094 (E_RNA) where: Base-Base interactions energy: -906.165 where: short stacking energy: -413.122 Base-Backbone interact. energy: -0.818 local terms energy: -411.088489 where: bonds (distance) C4'-P energy: -67.577 bonds (distance) P-C4' energy: -69.442 flat angles C4'-P-C4' energy: -88.214 flat angles P-C4'-P energy: -65.597 tors. eta vs tors. theta energy: -120.258 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -1200.610255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.610255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.002965 (E_RNA) where: Base-Base interactions energy: -818.316 where: short stacking energy: -341.646 Base-Backbone interact. energy: -0.932 local terms energy: -381.755110 where: bonds (distance) C4'-P energy: -74.520 bonds (distance) P-C4' energy: -76.157 flat angles C4'-P-C4' energy: -72.131 flat angles P-C4'-P energy: -60.896 tors. eta vs tors. theta energy: -98.051 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -1224.515079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.515079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.145117 (E_RNA) where: Base-Base interactions energy: -840.908 where: short stacking energy: -379.263 Base-Backbone interact. energy: -1.563 local terms energy: -388.673602 where: bonds (distance) C4'-P energy: -71.767 bonds (distance) P-C4' energy: -58.334 flat angles C4'-P-C4' energy: -83.340 flat angles P-C4'-P energy: -55.131 tors. eta vs tors. theta energy: -120.102 Dist. restrs. and SS energy: 6.630 (S_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: 40 Temperature: 1.150000 Total energy: -1163.379546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.379546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.210521 (E_RNA) where: Base-Base interactions energy: -799.579 where: short stacking energy: -360.454 Base-Backbone interact. energy: -0.991 local terms energy: -363.640797 where: bonds (distance) C4'-P energy: -70.222 bonds (distance) P-C4' energy: -75.885 flat angles C4'-P-C4' energy: -69.128 flat angles P-C4'-P energy: -49.647 tors. eta vs tors. theta energy: -98.759 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -1121.762263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.762263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.040269 (E_RNA) where: Base-Base interactions energy: -775.904 where: short stacking energy: -317.006 Base-Backbone interact. energy: -0.890 local terms energy: -346.246732 where: bonds (distance) C4'-P energy: -69.475 bonds (distance) P-C4' energy: -73.594 flat angles C4'-P-C4' energy: -71.440 flat angles P-C4'-P energy: -48.976 tors. eta vs tors. theta energy: -82.762 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -1063.298672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.298672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.868407 (E_RNA) where: Base-Base interactions energy: -731.150 where: short stacking energy: -308.647 Base-Backbone interact. energy: -0.773 local terms energy: -331.944987 where: bonds (distance) C4'-P energy: -67.376 bonds (distance) P-C4' energy: -66.235 flat angles C4'-P-C4' energy: -75.002 flat angles P-C4'-P energy: -43.445 tors. eta vs tors. theta energy: -79.886 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -1058.755206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.755206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.626395 (E_RNA) where: Base-Base interactions energy: -723.463 where: short stacking energy: -305.319 Base-Backbone interact. energy: 1.459 local terms energy: -338.621809 where: bonds (distance) C4'-P energy: -67.268 bonds (distance) P-C4' energy: -68.432 flat angles C4'-P-C4' energy: -75.747 flat angles P-C4'-P energy: -51.927 tors. eta vs tors. theta energy: -75.248 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -936.861116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.861116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.202563 (E_RNA) where: Base-Base interactions energy: -645.076 where: short stacking energy: -262.735 Base-Backbone interact. energy: 0.705 local terms energy: -297.831365 where: bonds (distance) C4'-P energy: -69.570 bonds (distance) P-C4' energy: -64.075 flat angles C4'-P-C4' energy: -59.418 flat angles P-C4'-P energy: -36.184 tors. eta vs tors. theta energy: -68.583 Dist. restrs. and SS energy: 5.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -1356.807912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.807912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.345928 (E_RNA) where: Base-Base interactions energy: -932.374 where: short stacking energy: -417.384 Base-Backbone interact. energy: -0.290 local terms energy: -424.681689 where: bonds (distance) C4'-P energy: -69.531 bonds (distance) P-C4' energy: -79.841 flat angles C4'-P-C4' energy: -89.589 flat angles P-C4'-P energy: -63.176 tors. eta vs tors. theta energy: -122.545 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -1338.537027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.537027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.042901 (E_RNA) where: Base-Base interactions energy: -900.206 where: short stacking energy: -408.146 Base-Backbone interact. energy: -0.532 local terms energy: -438.304273 where: bonds (distance) C4'-P energy: -83.070 bonds (distance) P-C4' energy: -86.529 flat angles C4'-P-C4' energy: -83.796 flat angles P-C4'-P energy: -64.510 tors. eta vs tors. theta energy: -120.399 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -1290.007681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.007681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.790472 (E_RNA) where: Base-Base interactions energy: -884.083 where: short stacking energy: -413.455 Base-Backbone interact. energy: 0.368 local terms energy: -407.076209 where: bonds (distance) C4'-P energy: -69.057 bonds (distance) P-C4' energy: -79.948 flat angles C4'-P-C4' energy: -79.711 flat angles P-C4'-P energy: -55.452 tors. eta vs tors. theta energy: -122.909 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -1261.429019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.429019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.359522 (E_RNA) where: Base-Base interactions energy: -869.175 where: short stacking energy: -414.497 Base-Backbone interact. energy: -0.784 local terms energy: -399.400124 where: bonds (distance) C4'-P energy: -67.710 bonds (distance) P-C4' energy: -60.010 flat angles C4'-P-C4' energy: -85.243 flat angles P-C4'-P energy: -59.243 tors. eta vs tors. theta energy: -127.195 Dist. restrs. and SS energy: 7.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -1182.843850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.843850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.850017 (E_RNA) where: Base-Base interactions energy: -809.386 where: short stacking energy: -363.562 Base-Backbone interact. energy: 0.010 local terms energy: -374.473484 where: bonds (distance) C4'-P energy: -76.716 bonds (distance) P-C4' energy: -68.082 flat angles C4'-P-C4' energy: -74.028 flat angles P-C4'-P energy: -58.262 tors. eta vs tors. theta energy: -97.386 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -1139.940986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.940986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.674457 (E_RNA) where: Base-Base interactions energy: -773.807 where: short stacking energy: -347.962 Base-Backbone interact. energy: -0.636 local terms energy: -366.232031 where: bonds (distance) C4'-P energy: -70.449 bonds (distance) P-C4' energy: -81.441 flat angles C4'-P-C4' energy: -76.035 flat angles P-C4'-P energy: -43.204 tors. eta vs tors. theta energy: -95.103 Dist. restrs. and SS energy: 0.733 (S_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: 41 Temperature: 1.200000 Total energy: -1124.879242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.879242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.127140 (E_RNA) where: Base-Base interactions energy: -788.576 where: short stacking energy: -348.806 Base-Backbone interact. energy: -0.197 local terms energy: -337.354643 where: bonds (distance) C4'-P energy: -56.279 bonds (distance) P-C4' energy: -55.970 flat angles C4'-P-C4' energy: -76.498 flat angles P-C4'-P energy: -50.583 tors. eta vs tors. theta energy: -98.026 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -1067.677143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.677143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.737877 (E_RNA) where: Base-Base interactions energy: -763.639 where: short stacking energy: -311.101 Base-Backbone interact. energy: -0.569 local terms energy: -304.529586 where: bonds (distance) C4'-P energy: -65.014 bonds (distance) P-C4' energy: -47.679 flat angles C4'-P-C4' energy: -62.121 flat angles P-C4'-P energy: -49.097 tors. eta vs tors. theta energy: -80.619 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -1055.219298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.219298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.636362 (E_RNA) where: Base-Base interactions energy: -747.160 where: short stacking energy: -304.914 Base-Backbone interact. energy: -1.209 local terms energy: -308.266746 where: bonds (distance) C4'-P energy: -58.883 bonds (distance) P-C4' energy: -56.083 flat angles C4'-P-C4' energy: -76.312 flat angles P-C4'-P energy: -38.865 tors. eta vs tors. theta energy: -78.122 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -933.860106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.860106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.918733 (E_RNA) where: Base-Base interactions energy: -652.325 where: short stacking energy: -268.662 Base-Backbone interact. energy: -1.169 local terms energy: -287.424127 where: bonds (distance) C4'-P energy: -58.808 bonds (distance) P-C4' energy: -64.289 flat angles C4'-P-C4' energy: -60.272 flat angles P-C4'-P energy: -32.121 tors. eta vs tors. theta energy: -71.934 Dist. restrs. and SS energy: 7.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -1359.380149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.380149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.985961 (E_RNA) where: Base-Base interactions energy: -935.037 where: short stacking energy: -428.291 Base-Backbone interact. energy: 0.936 local terms energy: -425.885105 where: bonds (distance) C4'-P energy: -79.587 bonds (distance) P-C4' energy: -72.218 flat angles C4'-P-C4' energy: -87.696 flat angles P-C4'-P energy: -60.889 tors. eta vs tors. theta energy: -125.494 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -1310.568010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.568010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.099249 (E_RNA) where: Base-Base interactions energy: -886.196 where: short stacking energy: -393.916 Base-Backbone interact. energy: -1.004 local terms energy: -423.899682 where: bonds (distance) C4'-P energy: -83.355 bonds (distance) P-C4' energy: -77.600 flat angles C4'-P-C4' energy: -89.951 flat angles P-C4'-P energy: -59.374 tors. eta vs tors. theta energy: -113.619 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -1289.557775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.557775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.205010 (E_RNA) where: Base-Base interactions energy: -896.330 where: short stacking energy: -392.982 Base-Backbone interact. energy: -0.112 local terms energy: -393.762374 where: bonds (distance) C4'-P energy: -73.035 bonds (distance) P-C4' energy: -58.708 flat angles C4'-P-C4' energy: -82.979 flat angles P-C4'-P energy: -60.576 tors. eta vs tors. theta energy: -118.464 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -1240.385789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.385789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.378186 (E_RNA) where: Base-Base interactions energy: -844.736 where: short stacking energy: -373.507 Base-Backbone interact. energy: 0.872 local terms energy: -407.514638 where: bonds (distance) C4'-P energy: -71.087 bonds (distance) P-C4' energy: -81.441 flat angles C4'-P-C4' energy: -75.002 flat angles P-C4'-P energy: -62.767 tors. eta vs tors. theta energy: -117.217 Dist. restrs. and SS energy: 10.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -1188.157006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.157006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.318965 (E_RNA) where: Base-Base interactions energy: -813.974 where: short stacking energy: -358.046 Base-Backbone interact. energy: -0.173 local terms energy: -375.172535 where: bonds (distance) C4'-P energy: -58.647 bonds (distance) P-C4' energy: -76.180 flat angles C4'-P-C4' energy: -85.699 flat angles P-C4'-P energy: -51.537 tors. eta vs tors. theta energy: -103.109 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -1152.896059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.896059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.693049 (E_RNA) where: Base-Base interactions energy: -806.016 where: short stacking energy: -353.538 Base-Backbone interact. energy: -1.188 local terms energy: -346.489065 where: bonds (distance) C4'-P energy: -59.243 bonds (distance) P-C4' energy: -69.548 flat angles C4'-P-C4' energy: -67.167 flat angles P-C4'-P energy: -53.261 tors. eta vs tors. theta energy: -97.270 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -1131.767807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.767807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.658305 (E_RNA) where: Base-Base interactions energy: -793.268 where: short stacking energy: -340.298 Base-Backbone interact. energy: -2.015 local terms energy: -337.375494 where: bonds (distance) C4'-P energy: -48.207 bonds (distance) P-C4' energy: -65.375 flat angles C4'-P-C4' energy: -75.662 flat angles P-C4'-P energy: -53.960 tors. eta vs tors. theta energy: -94.172 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -1073.811555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.811555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.287902 (E_RNA) where: Base-Base interactions energy: -757.293 where: short stacking energy: -319.102 Base-Backbone interact. energy: -0.947 local terms energy: -316.047747 where: bonds (distance) C4'-P energy: -67.422 bonds (distance) P-C4' energy: -54.437 flat angles C4'-P-C4' energy: -68.189 flat angles P-C4'-P energy: -42.704 tors. eta vs tors. theta energy: -83.294 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -1029.824341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.824341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.049997 (E_RNA) where: Base-Base interactions energy: -689.159 where: short stacking energy: -283.681 Base-Backbone interact. energy: -0.725 local terms energy: -341.166170 where: bonds (distance) C4'-P energy: -59.194 bonds (distance) P-C4' energy: -68.781 flat angles C4'-P-C4' energy: -73.740 flat angles P-C4'-P energy: -56.134 tors. eta vs tors. theta energy: -83.317 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -963.641780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.641780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.003029 (E_RNA) where: Base-Base interactions energy: -661.990 where: short stacking energy: -264.626 Base-Backbone interact. energy: -2.471 local terms energy: -303.542599 where: bonds (distance) C4'-P energy: -60.843 bonds (distance) P-C4' energy: -60.754 flat angles C4'-P-C4' energy: -63.517 flat angles P-C4'-P energy: -50.876 tors. eta vs tors. theta energy: -67.553 Dist. restrs. and SS energy: 4.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -1356.960848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.960848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.928077 (E_RNA) where: Base-Base interactions energy: -926.742 where: short stacking energy: -437.976 Base-Backbone interact. energy: -0.554 local terms energy: -430.631656 where: bonds (distance) C4'-P energy: -77.176 bonds (distance) P-C4' energy: -80.502 flat angles C4'-P-C4' energy: -81.057 flat angles P-C4'-P energy: -65.326 tors. eta vs tors. theta energy: -126.571 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -1284.029479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.029479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.895880 (E_RNA) where: Base-Base interactions energy: -869.701 where: short stacking energy: -384.409 Base-Backbone interact. energy: -0.648 local terms energy: -414.547292 where: bonds (distance) C4'-P energy: -80.908 bonds (distance) P-C4' energy: -69.491 flat angles C4'-P-C4' energy: -91.152 flat angles P-C4'-P energy: -59.688 tors. eta vs tors. theta energy: -113.309 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -1263.965664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.965664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.650584 (E_RNA) where: Base-Base interactions energy: -868.330 where: short stacking energy: -380.582 Base-Backbone interact. energy: 1.755 local terms energy: -398.076151 where: bonds (distance) C4'-P energy: -71.256 bonds (distance) P-C4' energy: -71.431 flat angles C4'-P-C4' energy: -85.737 flat angles P-C4'-P energy: -54.355 tors. eta vs tors. theta energy: -115.298 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -1218.505953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.505953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.764969 (E_RNA) where: Base-Base interactions energy: -848.893 where: short stacking energy: -377.041 Base-Backbone interact. energy: -1.163 local terms energy: -379.709816 where: bonds (distance) C4'-P energy: -63.913 bonds (distance) P-C4' energy: -71.820 flat angles C4'-P-C4' energy: -79.513 flat angles P-C4'-P energy: -53.151 tors. eta vs tors. theta energy: -111.313 Dist. restrs. and SS energy: 11.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -1212.091719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.091719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.758818 (E_RNA) where: Base-Base interactions energy: -826.274 where: short stacking energy: -347.736 Base-Backbone interact. energy: -0.018 local terms energy: -386.466907 where: bonds (distance) C4'-P energy: -71.490 bonds (distance) P-C4' energy: -76.798 flat angles C4'-P-C4' energy: -87.180 flat angles P-C4'-P energy: -44.311 tors. eta vs tors. theta energy: -106.687 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -1171.513551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.513551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.315992 (E_RNA) where: Base-Base interactions energy: -801.121 where: short stacking energy: -333.794 Base-Backbone interact. energy: -1.267 local terms energy: -369.928596 where: bonds (distance) C4'-P energy: -70.918 bonds (distance) P-C4' energy: -69.828 flat angles C4'-P-C4' energy: -81.648 flat angles P-C4'-P energy: -49.082 tors. eta vs tors. theta energy: -98.451 Dist. restrs. and SS energy: 0.802 (S_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: -1123.787974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.787974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.149967 (E_RNA) where: Base-Base interactions energy: -786.224 where: short stacking energy: -328.639 Base-Backbone interact. energy: -0.734 local terms energy: -338.192155 where: bonds (distance) C4'-P energy: -54.873 bonds (distance) P-C4' energy: -60.617 flat angles C4'-P-C4' energy: -73.126 flat angles P-C4'-P energy: -61.690 tors. eta vs tors. theta energy: -87.887 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -1066.688004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.688004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.246334 (E_RNA) where: Base-Base interactions energy: -754.384 where: short stacking energy: -319.831 Base-Backbone interact. energy: 0.269 local terms energy: -314.131363 where: bonds (distance) C4'-P energy: -55.418 bonds (distance) P-C4' energy: -68.517 flat angles C4'-P-C4' energy: -49.358 flat angles P-C4'-P energy: -52.139 tors. eta vs tors. theta energy: -88.699 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -1021.227879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.227879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.057359 (E_RNA) where: Base-Base interactions energy: -724.367 where: short stacking energy: -293.509 Base-Backbone interact. energy: -1.549 local terms energy: -296.141899 where: bonds (distance) C4'-P energy: -54.368 bonds (distance) P-C4' energy: -66.147 flat angles C4'-P-C4' energy: -61.485 flat angles P-C4'-P energy: -41.488 tors. eta vs tors. theta energy: -72.654 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -953.897230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.897230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.488954 (E_RNA) where: Base-Base interactions energy: -668.793 where: short stacking energy: -285.232 Base-Backbone interact. energy: -0.926 local terms energy: -286.769814 where: bonds (distance) C4'-P energy: -64.438 bonds (distance) P-C4' energy: -56.525 flat angles C4'-P-C4' energy: -58.202 flat angles P-C4'-P energy: -47.113 tors. eta vs tors. theta energy: -60.491 Dist. restrs. and SS energy: 2.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1354.997112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.997112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.246919 (E_RNA) where: Base-Base interactions energy: -917.787 where: short stacking energy: -427.643 Base-Backbone interact. energy: -0.107 local terms energy: -437.353298 where: bonds (distance) C4'-P energy: -71.729 bonds (distance) P-C4' energy: -80.886 flat angles C4'-P-C4' energy: -88.015 flat angles P-C4'-P energy: -61.198 tors. eta vs tors. theta energy: -135.526 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -1294.478908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.478908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.970007 (E_RNA) where: Base-Base interactions energy: -910.959 where: short stacking energy: -370.354 Base-Backbone interact. energy: -1.125 local terms energy: -382.885867 where: bonds (distance) C4'-P energy: -79.123 bonds (distance) P-C4' energy: -62.657 flat angles C4'-P-C4' energy: -82.669 flat angles P-C4'-P energy: -56.570 tors. eta vs tors. theta energy: -101.868 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -1256.113316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.113316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.239376 (E_RNA) where: Base-Base interactions energy: -879.532 where: short stacking energy: -391.512 Base-Backbone interact. energy: -1.309 local terms energy: -384.397748 where: bonds (distance) C4'-P energy: -64.225 bonds (distance) P-C4' energy: -73.072 flat angles C4'-P-C4' energy: -79.864 flat angles P-C4'-P energy: -56.912 tors. eta vs tors. theta energy: -110.324 Dist. restrs. and SS energy: 9.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -1231.960959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.960959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.021211 (E_RNA) where: Base-Base interactions energy: -848.957 where: short stacking energy: -356.550 Base-Backbone interact. energy: -1.024 local terms energy: -383.039915 where: bonds (distance) C4'-P energy: -60.352 bonds (distance) P-C4' energy: -68.736 flat angles C4'-P-C4' energy: -82.417 flat angles P-C4'-P energy: -64.938 tors. eta vs tors. theta energy: -106.597 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -1162.989644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.989644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.134545 (E_RNA) where: Base-Base interactions energy: -811.926 where: short stacking energy: -347.572 Base-Backbone interact. energy: 1.396 local terms energy: -353.605143 where: bonds (distance) C4'-P energy: -50.546 bonds (distance) P-C4' energy: -76.424 flat angles C4'-P-C4' energy: -72.491 flat angles P-C4'-P energy: -53.818 tors. eta vs tors. theta energy: -100.326 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -1164.665811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.665811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.876184 (E_RNA) where: Base-Base interactions energy: -832.900 where: short stacking energy: -371.989 Base-Backbone interact. energy: 0.821 local terms energy: -333.797123 where: bonds (distance) C4'-P energy: -46.508 bonds (distance) P-C4' energy: -64.729 flat angles C4'-P-C4' energy: -74.900 flat angles P-C4'-P energy: -48.444 tors. eta vs tors. theta energy: -99.217 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -1135.960083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.960083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.068409 (E_RNA) where: Base-Base interactions energy: -776.610 where: short stacking energy: -339.547 Base-Backbone interact. energy: -0.627 local terms energy: -359.831309 where: bonds (distance) C4'-P energy: -70.382 bonds (distance) P-C4' energy: -63.424 flat angles C4'-P-C4' energy: -74.020 flat angles P-C4'-P energy: -52.068 tors. eta vs tors. theta energy: -99.938 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -1056.822441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.822441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.443060 (E_RNA) where: Base-Base interactions energy: -755.313 where: short stacking energy: -324.016 Base-Backbone interact. energy: -0.566 local terms energy: -301.563125 where: bonds (distance) C4'-P energy: -57.697 bonds (distance) P-C4' energy: -51.720 flat angles C4'-P-C4' energy: -68.161 flat angles P-C4'-P energy: -38.447 tors. eta vs tors. theta energy: -85.538 Dist. restrs. and SS energy: 0.621 (S_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: 44 Temperature: 1.300000 Total energy: -1052.754127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.754127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.867205 (E_RNA) where: Base-Base interactions energy: -716.480 where: short stacking energy: -297.830 Base-Backbone interact. energy: -1.078 local terms energy: -336.308866 where: bonds (distance) C4'-P energy: -68.299 bonds (distance) P-C4' energy: -75.619 flat angles C4'-P-C4' energy: -69.529 flat angles P-C4'-P energy: -49.859 tors. eta vs tors. theta energy: -73.002 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -999.908771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.908771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.313628 (E_RNA) where: Base-Base interactions energy: -696.056 where: short stacking energy: -286.930 Base-Backbone interact. energy: 0.740 local terms energy: -307.998187 where: bonds (distance) C4'-P energy: -52.949 bonds (distance) P-C4' energy: -61.057 flat angles C4'-P-C4' energy: -73.917 flat angles P-C4'-P energy: -39.401 tors. eta vs tors. theta energy: -80.674 Dist. restrs. and SS energy: 3.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -1372.968509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.968509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.575221 (E_RNA) where: Base-Base interactions energy: -947.785 where: short stacking energy: -431.723 Base-Backbone interact. energy: 0.712 local terms energy: -426.502297 where: bonds (distance) C4'-P energy: -73.620 bonds (distance) P-C4' energy: -76.855 flat angles C4'-P-C4' energy: -87.769 flat angles P-C4'-P energy: -54.932 tors. eta vs tors. theta energy: -133.327 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -1329.100409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.100409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.940759 (E_RNA) where: Base-Base interactions energy: -917.689 where: short stacking energy: -424.032 Base-Backbone interact. energy: 1.214 local terms energy: -413.465717 where: bonds (distance) C4'-P energy: -74.914 bonds (distance) P-C4' energy: -64.514 flat angles C4'-P-C4' energy: -89.054 flat angles P-C4'-P energy: -59.571 tors. eta vs tors. theta energy: -125.412 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -1280.155907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.155907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.285843 (E_RNA) where: Base-Base interactions energy: -898.822 where: short stacking energy: -379.514 Base-Backbone interact. energy: -1.358 local terms energy: -390.106798 where: bonds (distance) C4'-P energy: -70.332 bonds (distance) P-C4' energy: -67.305 flat angles C4'-P-C4' energy: -83.396 flat angles P-C4'-P energy: -58.154 tors. eta vs tors. theta energy: -110.920 Dist. restrs. and SS energy: 10.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -1262.624381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.624381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.636828 (E_RNA) where: Base-Base interactions energy: -867.771 where: short stacking energy: -386.788 Base-Backbone interact. energy: -2.589 local terms energy: -393.276419 where: bonds (distance) C4'-P energy: -73.864 bonds (distance) P-C4' energy: -80.279 flat angles C4'-P-C4' energy: -74.333 flat angles P-C4'-P energy: -55.602 tors. eta vs tors. theta energy: -109.199 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -1183.899258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.899258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.446160 (E_RNA) where: Base-Base interactions energy: -821.695 where: short stacking energy: -351.411 Base-Backbone interact. energy: -0.750 local terms energy: -362.001340 where: bonds (distance) C4'-P energy: -57.768 bonds (distance) P-C4' energy: -68.097 flat angles C4'-P-C4' energy: -76.738 flat angles P-C4'-P energy: -53.821 tors. eta vs tors. theta energy: -105.577 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -1172.630374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.630374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.487122 (E_RNA) where: Base-Base interactions energy: -807.962 where: short stacking energy: -359.492 Base-Backbone interact. energy: -0.042 local terms energy: -365.483163 where: bonds (distance) C4'-P energy: -62.247 bonds (distance) P-C4' energy: -63.867 flat angles C4'-P-C4' energy: -77.388 flat angles P-C4'-P energy: -52.647 tors. eta vs tors. theta energy: -109.334 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -1113.311345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.311345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.425562 (E_RNA) where: Base-Base interactions energy: -769.719 where: short stacking energy: -337.441 Base-Backbone interact. energy: 0.323 local terms energy: -345.029820 where: bonds (distance) C4'-P energy: -51.858 bonds (distance) P-C4' energy: -70.770 flat angles C4'-P-C4' energy: -81.230 flat angles P-C4'-P energy: -48.004 tors. eta vs tors. theta energy: -93.168 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -1082.698339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.698339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.094033 (E_RNA) where: Base-Base interactions energy: -751.480 where: short stacking energy: -318.307 Base-Backbone interact. energy: -0.022 local terms energy: -331.592275 where: bonds (distance) C4'-P energy: -60.172 bonds (distance) P-C4' energy: -63.909 flat angles C4'-P-C4' energy: -74.440 flat angles P-C4'-P energy: -49.450 tors. eta vs tors. theta energy: -83.622 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -1034.426675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.426675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.145021 (E_RNA) where: Base-Base interactions energy: -719.851 where: short stacking energy: -310.398 Base-Backbone interact. energy: 0.896 local terms energy: -316.189278 where: bonds (distance) C4'-P energy: -52.350 bonds (distance) P-C4' energy: -58.308 flat angles C4'-P-C4' energy: -75.722 flat angles P-C4'-P energy: -51.731 tors. eta vs tors. theta energy: -78.078 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -978.632928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.632928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.366953 (E_RNA) where: Base-Base interactions energy: -682.427 where: short stacking energy: -271.360 Base-Backbone interact. energy: -1.928 local terms energy: -296.011977 where: bonds (distance) C4'-P energy: -63.648 bonds (distance) P-C4' energy: -59.780 flat angles C4'-P-C4' energy: -60.773 flat angles P-C4'-P energy: -40.726 tors. eta vs tors. theta energy: -71.084 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -1372.503507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.503507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.228535 (E_RNA) where: Base-Base interactions energy: -935.189 where: short stacking energy: -434.880 Base-Backbone interact. energy: -1.407 local terms energy: -436.632043 where: bonds (distance) C4'-P energy: -73.315 bonds (distance) P-C4' energy: -86.840 flat angles C4'-P-C4' energy: -87.293 flat angles P-C4'-P energy: -61.553 tors. eta vs tors. theta energy: -127.632 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -1319.743548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.743548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.034713 (E_RNA) where: Base-Base interactions energy: -892.941 where: short stacking energy: -400.754 Base-Backbone interact. energy: 0.722 local terms energy: -428.815142 where: bonds (distance) C4'-P energy: -71.707 bonds (distance) P-C4' energy: -83.982 flat angles C4'-P-C4' energy: -87.709 flat angles P-C4'-P energy: -65.398 tors. eta vs tors. theta energy: -120.020 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -1268.587678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.587678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.861908 (E_RNA) where: Base-Base interactions energy: -863.283 where: short stacking energy: -380.125 Base-Backbone interact. energy: -1.104 local terms energy: -412.474634 where: bonds (distance) C4'-P energy: -67.094 bonds (distance) P-C4' energy: -73.912 flat angles C4'-P-C4' energy: -88.502 flat angles P-C4'-P energy: -65.417 tors. eta vs tors. theta energy: -117.549 Dist. restrs. and SS energy: 8.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -1217.598800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.598800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.199139 (E_RNA) where: Base-Base interactions energy: -824.213 where: short stacking energy: -370.425 Base-Backbone interact. energy: -0.482 local terms energy: -393.504331 where: bonds (distance) C4'-P energy: -69.298 bonds (distance) P-C4' energy: -75.608 flat angles C4'-P-C4' energy: -90.428 flat angles P-C4'-P energy: -55.885 tors. eta vs tors. theta energy: -102.286 Dist. restrs. and SS energy: 0.600 (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: 46 Temperature: 1.100000 Total energy: -1222.905177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.905177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.916685 (E_RNA) where: Base-Base interactions energy: -855.909 where: short stacking energy: -346.785 Base-Backbone interact. energy: -2.468 local terms energy: -366.539415 where: bonds (distance) C4'-P energy: -57.909 bonds (distance) P-C4' energy: -70.550 flat angles C4'-P-C4' energy: -83.488 flat angles P-C4'-P energy: -56.789 tors. eta vs tors. theta energy: -97.803 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -1163.262617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.262617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.020368 (E_RNA) where: Base-Base interactions energy: -815.744 where: short stacking energy: -357.956 Base-Backbone interact. energy: -1.504 local terms energy: -346.772450 where: bonds (distance) C4'-P energy: -56.765 bonds (distance) P-C4' energy: -64.704 flat angles C4'-P-C4' energy: -74.175 flat angles P-C4'-P energy: -52.488 tors. eta vs tors. theta energy: -98.639 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -1123.197296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.197296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.637345 (E_RNA) where: Base-Base interactions energy: -800.730 where: short stacking energy: -333.132 Base-Backbone interact. energy: -0.424 local terms energy: -322.483361 where: bonds (distance) C4'-P energy: -65.150 bonds (distance) P-C4' energy: -61.788 flat angles C4'-P-C4' energy: -61.580 flat angles P-C4'-P energy: -40.199 tors. eta vs tors. theta energy: -93.766 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -1067.481042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.481042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.915851 (E_RNA) where: Base-Base interactions energy: -735.180 where: short stacking energy: -310.825 Base-Backbone interact. energy: -0.262 local terms energy: -333.474148 where: bonds (distance) C4'-P energy: -63.092 bonds (distance) P-C4' energy: -69.064 flat angles C4'-P-C4' energy: -75.249 flat angles P-C4'-P energy: -42.966 tors. eta vs tors. theta energy: -83.103 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -1023.684758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.684758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.189647 (E_RNA) where: Base-Base interactions energy: -719.403 where: short stacking energy: -298.628 Base-Backbone interact. energy: 0.645 local terms energy: -306.432125 where: bonds (distance) C4'-P energy: -63.450 bonds (distance) P-C4' energy: -58.173 flat angles C4'-P-C4' energy: -67.607 flat angles P-C4'-P energy: -46.005 tors. eta vs tors. theta energy: -71.197 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -1053.303625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.303625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.680766 (E_RNA) where: Base-Base interactions energy: -755.494 where: short stacking energy: -308.102 Base-Backbone interact. energy: -1.721 local terms energy: -298.465837 where: bonds (distance) C4'-P energy: -49.323 bonds (distance) P-C4' energy: -62.778 flat angles C4'-P-C4' energy: -61.828 flat angles P-C4'-P energy: -42.020 tors. eta vs tors. theta energy: -82.516 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1379.455212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.455212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.837897 (E_RNA) where: Base-Base interactions energy: -937.493 where: short stacking energy: -444.249 Base-Backbone interact. energy: -0.357 local terms energy: -441.987529 where: bonds (distance) C4'-P energy: -74.794 bonds (distance) P-C4' energy: -78.959 flat angles C4'-P-C4' energy: -93.157 flat angles P-C4'-P energy: -61.930 tors. eta vs tors. theta energy: -133.148 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -1344.729279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.729279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.985965 (E_RNA) where: Base-Base interactions energy: -913.522 where: short stacking energy: -427.406 Base-Backbone interact. energy: -1.006 local terms energy: -431.458184 where: bonds (distance) C4'-P energy: -75.642 bonds (distance) P-C4' energy: -77.376 flat angles C4'-P-C4' energy: -85.337 flat angles P-C4'-P energy: -63.980 tors. eta vs tors. theta energy: -129.123 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -1268.430132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.430132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.488822 (E_RNA) where: Base-Base interactions energy: -867.485 where: short stacking energy: -386.887 Base-Backbone interact. energy: 0.045 local terms energy: -409.048335 where: bonds (distance) C4'-P energy: -74.495 bonds (distance) P-C4' energy: -66.845 flat angles C4'-P-C4' energy: -85.732 flat angles P-C4'-P energy: -63.090 tors. eta vs tors. theta energy: -118.887 Dist. restrs. and SS energy: 8.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -1225.695442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.695442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.471957 (E_RNA) where: Base-Base interactions energy: -844.819 where: short stacking energy: -359.485 Base-Backbone interact. energy: 0.598 local terms energy: -382.251370 where: bonds (distance) C4'-P energy: -64.721 bonds (distance) P-C4' energy: -77.883 flat angles C4'-P-C4' energy: -82.605 flat angles P-C4'-P energy: -52.467 tors. eta vs tors. theta energy: -104.574 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -1185.646776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.646776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.467626 (E_RNA) where: Base-Base interactions energy: -820.911 where: short stacking energy: -349.616 Base-Backbone interact. energy: -2.861 local terms energy: -363.695026 where: bonds (distance) C4'-P energy: -61.686 bonds (distance) P-C4' energy: -74.237 flat angles C4'-P-C4' energy: -79.725 flat angles P-C4'-P energy: -56.179 tors. eta vs tors. theta energy: -91.868 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -1179.762285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.762285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.156362 (E_RNA) where: Base-Base interactions energy: -815.054 where: short stacking energy: -349.015 Base-Backbone interact. energy: -1.272 local terms energy: -364.830685 where: bonds (distance) C4'-P energy: -68.553 bonds (distance) P-C4' energy: -57.579 flat angles C4'-P-C4' energy: -75.251 flat angles P-C4'-P energy: -57.495 tors. eta vs tors. theta energy: -105.952 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -1124.485414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.485414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.300280 (E_RNA) where: Base-Base interactions energy: -784.284 where: short stacking energy: -337.976 Base-Backbone interact. energy: 0.812 local terms energy: -341.828265 where: bonds (distance) C4'-P energy: -58.511 bonds (distance) P-C4' energy: -70.036 flat angles C4'-P-C4' energy: -77.470 flat angles P-C4'-P energy: -44.816 tors. eta vs tors. theta energy: -90.996 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -1064.805273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.805273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.592318 (E_RNA) where: Base-Base interactions energy: -734.560 where: short stacking energy: -301.032 Base-Backbone interact. energy: -1.549 local terms energy: -329.483320 where: bonds (distance) C4'-P energy: -62.326 bonds (distance) P-C4' energy: -75.520 flat angles C4'-P-C4' energy: -69.244 flat angles P-C4'-P energy: -48.601 tors. eta vs tors. theta energy: -73.791 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -995.954294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.954294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.695887 (E_RNA) where: Base-Base interactions energy: -695.330 where: short stacking energy: -298.271 Base-Backbone interact. energy: -1.056 local terms energy: -301.309912 where: bonds (distance) C4'-P energy: -58.855 bonds (distance) P-C4' energy: -53.312 flat angles C4'-P-C4' energy: -62.669 flat angles P-C4'-P energy: -49.001 tors. eta vs tors. theta energy: -77.473 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -1020.381607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.381607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.188531 (E_RNA) where: Base-Base interactions energy: -718.483 where: short stacking energy: -295.445 Base-Backbone interact. energy: -0.910 local terms energy: -301.795465 where: bonds (distance) C4'-P energy: -61.667 bonds (distance) P-C4' energy: -52.151 flat angles C4'-P-C4' energy: -57.975 flat angles P-C4'-P energy: -47.279 tors. eta vs tors. theta energy: -82.723 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1360.065640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.065640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.801109 (E_RNA) where: Base-Base interactions energy: -953.364 where: short stacking energy: -448.519 Base-Backbone interact. energy: 0.549 local terms energy: -407.986778 where: bonds (distance) C4'-P energy: -72.215 bonds (distance) P-C4' energy: -72.834 flat angles C4'-P-C4' energy: -80.784 flat angles P-C4'-P energy: -61.699 tors. eta vs tors. theta energy: -120.455 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -1342.538898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.538898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.473537 (E_RNA) where: Base-Base interactions energy: -912.549 where: short stacking energy: -430.166 Base-Backbone interact. energy: -0.256 local terms energy: -430.668388 where: bonds (distance) C4'-P energy: -72.478 bonds (distance) P-C4' energy: -69.575 flat angles C4'-P-C4' energy: -95.440 flat angles P-C4'-P energy: -67.264 tors. eta vs tors. theta energy: -125.912 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -1284.952219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.952219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.796503 (E_RNA) where: Base-Base interactions energy: -876.022 where: short stacking energy: -397.133 Base-Backbone interact. energy: -0.161 local terms energy: -409.613105 where: bonds (distance) C4'-P energy: -66.629 bonds (distance) P-C4' energy: -66.762 flat angles C4'-P-C4' energy: -92.759 flat angles P-C4'-P energy: -57.773 tors. eta vs tors. theta energy: -125.690 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -1235.087460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.087460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.926307 (E_RNA) where: Base-Base interactions energy: -849.539 where: short stacking energy: -370.610 Base-Backbone interact. energy: -0.390 local terms energy: -394.996384 where: bonds (distance) C4'-P energy: -76.454 bonds (distance) P-C4' energy: -57.756 flat angles C4'-P-C4' energy: -92.247 flat angles P-C4'-P energy: -59.599 tors. eta vs tors. theta energy: -108.940 Dist. restrs. and SS energy: 9.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -1196.844551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.844551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.493489 (E_RNA) where: Base-Base interactions energy: -847.332 where: short stacking energy: -361.750 Base-Backbone interact. energy: 2.035 local terms energy: -352.196389 where: bonds (distance) C4'-P energy: -67.507 bonds (distance) P-C4' energy: -53.030 flat angles C4'-P-C4' energy: -77.350 flat angles P-C4'-P energy: -53.115 tors. eta vs tors. theta energy: -101.194 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -1161.454021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.454021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.243429 (E_RNA) where: Base-Base interactions energy: -814.109 where: short stacking energy: -349.452 Base-Backbone interact. energy: -1.342 local terms energy: -346.791863 where: bonds (distance) C4'-P energy: -55.189 bonds (distance) P-C4' energy: -64.716 flat angles C4'-P-C4' energy: -74.506 flat angles P-C4'-P energy: -52.427 tors. eta vs tors. theta energy: -99.954 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -1105.841307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.841307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.045011 (E_RNA) where: Base-Base interactions energy: -755.024 where: short stacking energy: -319.538 Base-Backbone interact. energy: -0.828 local terms energy: -351.192913 where: bonds (distance) C4'-P energy: -65.833 bonds (distance) P-C4' energy: -75.193 flat angles C4'-P-C4' energy: -74.042 flat angles P-C4'-P energy: -50.258 tors. eta vs tors. theta energy: -85.868 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -1064.752497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.752497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.066248 (E_RNA) where: Base-Base interactions energy: -721.073 where: short stacking energy: -300.767 Base-Backbone interact. energy: 1.920 local terms energy: -346.913046 where: bonds (distance) C4'-P energy: -67.720 bonds (distance) P-C4' energy: -70.322 flat angles C4'-P-C4' energy: -78.313 flat angles P-C4'-P energy: -49.678 tors. eta vs tors. theta energy: -80.880 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -1053.223823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.223823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.390500 (E_RNA) where: Base-Base interactions energy: -741.830 where: short stacking energy: -304.590 Base-Backbone interact. energy: -0.005 local terms energy: -312.555487 where: bonds (distance) C4'-P energy: -55.968 bonds (distance) P-C4' energy: -63.710 flat angles C4'-P-C4' energy: -63.508 flat angles P-C4'-P energy: -49.987 tors. eta vs tors. theta energy: -79.382 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -963.453042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.453042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.885727 (E_RNA) where: Base-Base interactions energy: -663.049 where: short stacking energy: -264.382 Base-Backbone interact. energy: -1.050 local terms energy: -302.786559 where: bonds (distance) C4'-P energy: -69.200 bonds (distance) P-C4' energy: -57.768 flat angles C4'-P-C4' energy: -54.943 flat angles P-C4'-P energy: -58.916 tors. eta vs tors. theta energy: -61.960 Dist. restrs. and SS energy: 3.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -1370.674752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.674752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.635056 (E_RNA) where: Base-Base interactions energy: -931.112 where: short stacking energy: -434.679 Base-Backbone interact. energy: -1.480 local terms energy: -439.043311 where: bonds (distance) C4'-P energy: -74.882 bonds (distance) P-C4' energy: -88.385 flat angles C4'-P-C4' energy: -93.910 flat angles P-C4'-P energy: -56.305 tors. eta vs tors. theta energy: -125.561 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -1308.558666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.558666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.953392 (E_RNA) where: Base-Base interactions energy: -904.699 where: short stacking energy: -411.198 Base-Backbone interact. energy: -2.790 local terms energy: -401.464947 where: bonds (distance) C4'-P energy: -72.764 bonds (distance) P-C4' energy: -75.074 flat angles C4'-P-C4' energy: -80.858 flat angles P-C4'-P energy: -51.930 tors. eta vs tors. theta energy: -120.839 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -1270.893746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.893746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.012737 (E_RNA) where: Base-Base interactions energy: -860.477 where: short stacking energy: -391.382 Base-Backbone interact. energy: -0.447 local terms energy: -411.089188 where: bonds (distance) C4'-P energy: -67.928 bonds (distance) P-C4' energy: -72.205 flat angles C4'-P-C4' energy: -91.645 flat angles P-C4'-P energy: -57.122 tors. eta vs tors. theta energy: -122.188 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -1248.503473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.503473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.358587 (E_RNA) where: Base-Base interactions energy: -861.246 where: short stacking energy: -374.404 Base-Backbone interact. energy: -0.747 local terms energy: -393.364874 where: bonds (distance) C4'-P energy: -74.329 bonds (distance) P-C4' energy: -65.813 flat angles C4'-P-C4' energy: -80.790 flat angles P-C4'-P energy: -56.824 tors. eta vs tors. theta energy: -115.608 Dist. restrs. and SS energy: 6.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -1205.978938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.978938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.919797 (E_RNA) where: Base-Base interactions energy: -826.456 where: short stacking energy: -363.720 Base-Backbone interact. energy: -0.079 local terms energy: -380.384535 where: bonds (distance) C4'-P energy: -66.472 bonds (distance) P-C4' energy: -69.586 flat angles C4'-P-C4' energy: -75.207 flat angles P-C4'-P energy: -62.549 tors. eta vs tors. theta energy: -106.571 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -1129.582384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.582384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.649813 (E_RNA) where: Base-Base interactions energy: -777.727 where: short stacking energy: -332.870 Base-Backbone interact. energy: 2.400 local terms energy: -355.323162 where: bonds (distance) C4'-P energy: -60.826 bonds (distance) P-C4' energy: -68.588 flat angles C4'-P-C4' energy: -71.859 flat angles P-C4'-P energy: -51.832 tors. eta vs tors. theta energy: -102.217 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -1094.356128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.356128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.468222 (E_RNA) where: Base-Base interactions energy: -739.982 where: short stacking energy: -306.519 Base-Backbone interact. energy: -0.182 local terms energy: -355.303515 where: bonds (distance) C4'-P energy: -66.399 bonds (distance) P-C4' energy: -71.490 flat angles C4'-P-C4' energy: -83.173 flat angles P-C4'-P energy: -42.887 tors. eta vs tors. theta energy: -91.354 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -1104.217067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.217067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.222656 (E_RNA) where: Base-Base interactions energy: -765.341 where: short stacking energy: -320.524 Base-Backbone interact. energy: 1.163 local terms energy: -341.044683 where: bonds (distance) C4'-P energy: -63.632 bonds (distance) P-C4' energy: -72.553 flat angles C4'-P-C4' energy: -75.542 flat angles P-C4'-P energy: -37.092 tors. eta vs tors. theta energy: -92.226 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -1029.443939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.443939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.487599 (E_RNA) where: Base-Base interactions energy: -714.553 where: short stacking energy: -289.395 Base-Backbone interact. energy: -1.140 local terms energy: -314.794525 where: bonds (distance) C4'-P energy: -64.259 bonds (distance) P-C4' energy: -60.340 flat angles C4'-P-C4' energy: -76.964 flat angles P-C4'-P energy: -34.226 tors. eta vs tors. theta energy: -79.006 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -962.895343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.895343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.005857 (E_RNA) where: Base-Base interactions energy: -670.333 where: short stacking energy: -264.517 Base-Backbone interact. energy: -1.443 local terms energy: -292.229512 where: bonds (distance) C4'-P energy: -65.058 bonds (distance) P-C4' energy: -60.341 flat angles C4'-P-C4' energy: -70.395 flat angles P-C4'-P energy: -30.693 tors. eta vs tors. theta energy: -65.744 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1354.914398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.914398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.945398 (E_RNA) where: Base-Base interactions energy: -930.322 where: short stacking energy: -435.221 Base-Backbone interact. energy: -0.838 local terms energy: -424.785218 where: bonds (distance) C4'-P energy: -73.799 bonds (distance) P-C4' energy: -75.272 flat angles C4'-P-C4' energy: -88.406 flat angles P-C4'-P energy: -62.670 tors. eta vs tors. theta energy: -124.637 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -1292.658490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.658490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.488824 (E_RNA) where: Base-Base interactions energy: -895.378 where: short stacking energy: -390.514 Base-Backbone interact. energy: -1.588 local terms energy: -396.522503 where: bonds (distance) C4'-P energy: -71.692 bonds (distance) P-C4' energy: -71.311 flat angles C4'-P-C4' energy: -87.607 flat angles P-C4'-P energy: -52.561 tors. eta vs tors. theta energy: -113.352 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -1311.085611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.085611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.357083 (E_RNA) where: Base-Base interactions energy: -888.854 where: short stacking energy: -414.689 Base-Backbone interact. energy: -2.988 local terms energy: -419.514889 where: bonds (distance) C4'-P energy: -76.298 bonds (distance) P-C4' energy: -74.713 flat angles C4'-P-C4' energy: -87.269 flat angles P-C4'-P energy: -58.428 tors. eta vs tors. theta energy: -122.807 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -1294.248767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.248767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.659860 (E_RNA) where: Base-Base interactions energy: -878.177 where: short stacking energy: -401.074 Base-Backbone interact. energy: -1.603 local terms energy: -420.880610 where: bonds (distance) C4'-P energy: -62.147 bonds (distance) P-C4' energy: -78.505 flat angles C4'-P-C4' energy: -94.062 flat angles P-C4'-P energy: -65.238 tors. eta vs tors. theta energy: -120.929 Dist. restrs. and SS energy: 6.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -1203.695893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.695893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.272390 (E_RNA) where: Base-Base interactions energy: -825.883 where: short stacking energy: -360.564 Base-Backbone interact. energy: -1.451 local terms energy: -376.938995 where: bonds (distance) C4'-P energy: -58.460 bonds (distance) P-C4' energy: -73.829 flat angles C4'-P-C4' energy: -87.643 flat angles P-C4'-P energy: -52.209 tors. eta vs tors. theta energy: -104.798 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -1125.618963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.618963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.417497 (E_RNA) where: Base-Base interactions energy: -775.956 where: short stacking energy: -342.193 Base-Backbone interact. energy: -0.317 local terms energy: -351.144697 where: bonds (distance) C4'-P energy: -60.357 bonds (distance) P-C4' energy: -77.945 flat angles C4'-P-C4' energy: -62.278 flat angles P-C4'-P energy: -49.704 tors. eta vs tors. theta energy: -100.861 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -1127.627681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.627681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.562507 (E_RNA) where: Base-Base interactions energy: -781.816 where: short stacking energy: -320.139 Base-Backbone interact. energy: 2.892 local terms energy: -349.639103 where: bonds (distance) C4'-P energy: -65.402 bonds (distance) P-C4' energy: -81.433 flat angles C4'-P-C4' energy: -72.546 flat angles P-C4'-P energy: -50.622 tors. eta vs tors. theta energy: -79.636 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -1091.299505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.299505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.326310 (E_RNA) where: Base-Base interactions energy: -750.522 where: short stacking energy: -310.941 Base-Backbone interact. energy: 5.200 local terms energy: -347.005172 where: bonds (distance) C4'-P energy: -68.341 bonds (distance) P-C4' energy: -73.779 flat angles C4'-P-C4' energy: -78.721 flat angles P-C4'-P energy: -50.532 tors. eta vs tors. theta energy: -75.632 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -1046.615137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.615137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.230137 (E_RNA) where: Base-Base interactions energy: -731.972 where: short stacking energy: -300.029 Base-Backbone interact. energy: 2.057 local terms energy: -317.315131 where: bonds (distance) C4'-P energy: -57.786 bonds (distance) P-C4' energy: -61.632 flat angles C4'-P-C4' energy: -67.123 flat angles P-C4'-P energy: -46.091 tors. eta vs tors. theta energy: -84.683 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -946.321027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.321027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.009469 (E_RNA) where: Base-Base interactions energy: -644.216 where: short stacking energy: -257.402 Base-Backbone interact. energy: -0.579 local terms energy: -303.214951 where: bonds (distance) C4'-P energy: -57.595 bonds (distance) P-C4' energy: -74.183 flat angles C4'-P-C4' energy: -61.673 flat angles P-C4'-P energy: -50.108 tors. eta vs tors. theta energy: -59.657 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -1346.865110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.865110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.066110 (E_RNA) where: Base-Base interactions energy: -911.174 where: short stacking energy: -419.119 Base-Backbone interact. energy: 0.562 local terms energy: -436.454440 where: bonds (distance) C4'-P energy: -79.880 bonds (distance) P-C4' energy: -79.469 flat angles C4'-P-C4' energy: -93.396 flat angles P-C4'-P energy: -62.747 tors. eta vs tors. theta energy: -120.962 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -1336.649542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.649542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.765099 (E_RNA) where: Base-Base interactions energy: -933.605 where: short stacking energy: -420.813 Base-Backbone interact. energy: -0.730 local terms energy: -402.429870 where: bonds (distance) C4'-P energy: -69.130 bonds (distance) P-C4' energy: -68.165 flat angles C4'-P-C4' energy: -91.887 flat angles P-C4'-P energy: -58.418 tors. eta vs tors. theta energy: -114.830 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -1289.335327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.335327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.030020 (E_RNA) where: Base-Base interactions energy: -874.363 where: short stacking energy: -390.817 Base-Backbone interact. energy: 0.004 local terms energy: -415.671158 where: bonds (distance) C4'-P energy: -78.277 bonds (distance) P-C4' energy: -72.804 flat angles C4'-P-C4' energy: -80.764 flat angles P-C4'-P energy: -65.350 tors. eta vs tors. theta energy: -118.475 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -1265.237218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.237218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.757269 (E_RNA) where: Base-Base interactions energy: -867.276 where: short stacking energy: -386.378 Base-Backbone interact. energy: 0.249 local terms energy: -404.729537 where: bonds (distance) C4'-P energy: -65.493 bonds (distance) P-C4' energy: -69.899 flat angles C4'-P-C4' energy: -88.358 flat angles P-C4'-P energy: -57.963 tors. eta vs tors. theta energy: -123.017 Dist. restrs. and SS energy: 6.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -1177.394625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.394625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.780278 (E_RNA) where: Base-Base interactions energy: -814.452 where: short stacking energy: -350.643 Base-Backbone interact. energy: -0.972 local terms energy: -362.355905 where: bonds (distance) C4'-P energy: -59.339 bonds (distance) P-C4' energy: -77.323 flat angles C4'-P-C4' energy: -75.717 flat angles P-C4'-P energy: -54.321 tors. eta vs tors. theta energy: -95.656 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -1111.424047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.424047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.015260 (E_RNA) where: Base-Base interactions energy: -759.418 where: short stacking energy: -322.380 Base-Backbone interact. energy: -0.594 local terms energy: -352.002946 where: bonds (distance) C4'-P energy: -58.619 bonds (distance) P-C4' energy: -70.422 flat angles C4'-P-C4' energy: -79.522 flat angles P-C4'-P energy: -62.894 tors. eta vs tors. theta energy: -80.547 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -1150.259035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.259035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.788335 (E_RNA) where: Base-Base interactions energy: -798.574 where: short stacking energy: -323.968 Base-Backbone interact. energy: 0.717 local terms energy: -352.931495 where: bonds (distance) C4'-P energy: -57.382 bonds (distance) P-C4' energy: -66.811 flat angles C4'-P-C4' energy: -84.431 flat angles P-C4'-P energy: -55.089 tors. eta vs tors. theta energy: -89.219 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -1048.726477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.726477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.837581 (E_RNA) where: Base-Base interactions energy: -724.288 where: short stacking energy: -292.121 Base-Backbone interact. energy: 0.943 local terms energy: -326.491925 where: bonds (distance) C4'-P energy: -50.106 bonds (distance) P-C4' energy: -62.086 flat angles C4'-P-C4' energy: -83.337 flat angles P-C4'-P energy: -49.544 tors. eta vs tors. theta energy: -81.420 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -1072.206780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.206780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.463389 (E_RNA) where: Base-Base interactions energy: -748.976 where: short stacking energy: -302.809 Base-Backbone interact. energy: -0.195 local terms energy: -324.292714 where: bonds (distance) C4'-P energy: -64.893 bonds (distance) P-C4' energy: -53.415 flat angles C4'-P-C4' energy: -81.307 flat angles P-C4'-P energy: -43.416 tors. eta vs tors. theta energy: -81.261 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -953.263989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.263989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.393676 (E_RNA) where: Base-Base interactions energy: -682.594 where: short stacking energy: -261.465 Base-Backbone interact. energy: 1.104 local terms energy: -273.903414 where: bonds (distance) C4'-P energy: -45.643 bonds (distance) P-C4' energy: -70.033 flat angles C4'-P-C4' energy: -67.911 flat angles P-C4'-P energy: -31.528 tors. eta vs tors. theta energy: -58.788 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1353.876701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.876701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.996640 (E_RNA) where: Base-Base interactions energy: -936.394 where: short stacking energy: -431.659 Base-Backbone interact. energy: -0.895 local terms energy: -416.706840 where: bonds (distance) C4'-P energy: -77.279 bonds (distance) P-C4' energy: -67.368 flat angles C4'-P-C4' energy: -91.398 flat angles P-C4'-P energy: -60.752 tors. eta vs tors. theta energy: -119.910 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -1304.624326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.624326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.001702 (E_RNA) where: Base-Base interactions energy: -893.558 where: short stacking energy: -412.204 Base-Backbone interact. energy: 0.442 local terms energy: -411.885589 where: bonds (distance) C4'-P energy: -62.942 bonds (distance) P-C4' energy: -81.918 flat angles C4'-P-C4' energy: -87.516 flat angles P-C4'-P energy: -60.184 tors. eta vs tors. theta energy: -119.325 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -1274.233645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.233645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.468558 (E_RNA) where: Base-Base interactions energy: -878.949 where: short stacking energy: -386.756 Base-Backbone interact. energy: -1.212 local terms energy: -401.307934 where: bonds (distance) C4'-P energy: -75.275 bonds (distance) P-C4' energy: -68.559 flat angles C4'-P-C4' energy: -78.593 flat angles P-C4'-P energy: -62.643 tors. eta vs tors. theta energy: -116.238 Dist. restrs. and SS energy: 7.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -1237.859383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.859383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.389555 (E_RNA) where: Base-Base interactions energy: -887.359 where: short stacking energy: -371.390 Base-Backbone interact. energy: -0.710 local terms energy: -350.320432 where: bonds (distance) C4'-P energy: -53.613 bonds (distance) P-C4' energy: -54.520 flat angles C4'-P-C4' energy: -80.392 flat angles P-C4'-P energy: -54.142 tors. eta vs tors. theta energy: -107.654 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -1183.633852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.633852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.998684 (E_RNA) where: Base-Base interactions energy: -814.138 where: short stacking energy: -360.045 Base-Backbone interact. energy: -0.926 local terms energy: -368.934721 where: bonds (distance) C4'-P energy: -67.255 bonds (distance) P-C4' energy: -71.611 flat angles C4'-P-C4' energy: -79.329 flat angles P-C4'-P energy: -53.485 tors. eta vs tors. theta energy: -97.255 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -1121.352931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.352931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.246071 (E_RNA) where: Base-Base interactions energy: -793.782 where: short stacking energy: -323.554 Base-Backbone interact. energy: 0.866 local terms energy: -329.330506 where: bonds (distance) C4'-P energy: -66.492 bonds (distance) P-C4' energy: -69.151 flat angles C4'-P-C4' energy: -77.172 flat angles P-C4'-P energy: -42.048 tors. eta vs tors. theta energy: -74.468 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -1141.189521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.189521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.345742 (E_RNA) where: Base-Base interactions energy: -803.219 where: short stacking energy: -347.457 Base-Backbone interact. energy: 1.495 local terms energy: -340.621792 where: bonds (distance) C4'-P energy: -60.037 bonds (distance) P-C4' energy: -62.486 flat angles C4'-P-C4' energy: -71.761 flat angles P-C4'-P energy: -56.172 tors. eta vs tors. theta energy: -90.165 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -1069.355130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.355130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.615025 (E_RNA) where: Base-Base interactions energy: -727.440 where: short stacking energy: -305.263 Base-Backbone interact. energy: -0.607 local terms energy: -342.568124 where: bonds (distance) C4'-P energy: -67.013 bonds (distance) P-C4' energy: -73.348 flat angles C4'-P-C4' energy: -76.088 flat angles P-C4'-P energy: -51.231 tors. eta vs tors. theta energy: -74.887 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -1076.872223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.872223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.421727 (E_RNA) where: Base-Base interactions energy: -750.621 where: short stacking energy: -320.324 Base-Backbone interact. energy: 1.377 local terms energy: -328.177498 where: bonds (distance) C4'-P energy: -61.683 bonds (distance) P-C4' energy: -45.155 flat angles C4'-P-C4' energy: -70.015 flat angles P-C4'-P energy: -48.788 tors. eta vs tors. theta energy: -102.536 Dist. restrs. and SS energy: 0.550 (S_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: 52 Temperature: 1.350000 Total energy: -946.265449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.265449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.655106 (E_RNA) where: Base-Base interactions energy: -672.856 where: short stacking energy: -270.996 Base-Backbone interact. energy: 1.512 local terms energy: -276.310881 where: bonds (distance) C4'-P energy: -59.852 bonds (distance) P-C4' energy: -53.561 flat angles C4'-P-C4' energy: -55.448 flat angles P-C4'-P energy: -44.235 tors. eta vs tors. theta energy: -63.214 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1368.412763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.412763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.699954 (E_RNA) where: Base-Base interactions energy: -950.102 where: short stacking energy: -434.243 Base-Backbone interact. energy: -1.032 local terms energy: -417.566374 where: bonds (distance) C4'-P energy: -70.264 bonds (distance) P-C4' energy: -70.709 flat angles C4'-P-C4' energy: -88.382 flat angles P-C4'-P energy: -57.224 tors. eta vs tors. theta energy: -130.988 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -1303.374858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.374858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.623832 (E_RNA) where: Base-Base interactions energy: -894.968 where: short stacking energy: -412.950 Base-Backbone interact. energy: -1.302 local terms energy: -407.353762 where: bonds (distance) C4'-P energy: -77.081 bonds (distance) P-C4' energy: -69.199 flat angles C4'-P-C4' energy: -84.490 flat angles P-C4'-P energy: -56.455 tors. eta vs tors. theta energy: -120.128 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -1262.973935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.973935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.971318 (E_RNA) where: Base-Base interactions energy: -886.698 where: short stacking energy: -394.365 Base-Backbone interact. energy: -1.002 local terms energy: -384.270832 where: bonds (distance) C4'-P energy: -63.441 bonds (distance) P-C4' energy: -73.277 flat angles C4'-P-C4' energy: -80.716 flat angles P-C4'-P energy: -55.674 tors. eta vs tors. theta energy: -111.164 Dist. restrs. and SS energy: 8.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -1266.152877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.152877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.686767 (E_RNA) where: Base-Base interactions energy: -875.451 where: short stacking energy: -369.844 Base-Backbone interact. energy: -2.142 local terms energy: -389.093896 where: bonds (distance) C4'-P energy: -66.020 bonds (distance) P-C4' energy: -72.855 flat angles C4'-P-C4' energy: -87.711 flat angles P-C4'-P energy: -55.540 tors. eta vs tors. theta energy: -106.968 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -1187.672507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.672507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.911143 (E_RNA) where: Base-Base interactions energy: -830.095 where: short stacking energy: -359.345 Base-Backbone interact. energy: -1.141 local terms energy: -356.675337 where: bonds (distance) C4'-P energy: -70.444 bonds (distance) P-C4' energy: -61.315 flat angles C4'-P-C4' energy: -71.215 flat angles P-C4'-P energy: -52.239 tors. eta vs tors. theta energy: -101.463 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -1136.625816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.625816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.391114 (E_RNA) where: Base-Base interactions energy: -789.449 where: short stacking energy: -335.369 Base-Backbone interact. energy: 0.666 local terms energy: -348.608217 where: bonds (distance) C4'-P energy: -61.930 bonds (distance) P-C4' energy: -68.081 flat angles C4'-P-C4' energy: -64.251 flat angles P-C4'-P energy: -52.156 tors. eta vs tors. theta energy: -102.190 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -1131.206233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.206233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.510431 (E_RNA) where: Base-Base interactions energy: -788.418 where: short stacking energy: -334.394 Base-Backbone interact. energy: -1.342 local terms energy: -341.750227 where: bonds (distance) C4'-P energy: -65.646 bonds (distance) P-C4' energy: -68.930 flat angles C4'-P-C4' energy: -74.688 flat angles P-C4'-P energy: -48.014 tors. eta vs tors. theta energy: -84.472 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -1067.877972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.877972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.882857 (E_RNA) where: Base-Base interactions energy: -743.414 where: short stacking energy: -316.841 Base-Backbone interact. energy: 5.035 local terms energy: -330.503936 where: bonds (distance) C4'-P energy: -59.086 bonds (distance) P-C4' energy: -68.921 flat angles C4'-P-C4' energy: -63.204 flat angles P-C4'-P energy: -55.955 tors. eta vs tors. theta energy: -83.339 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -1065.936668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.936668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.837712 (E_RNA) where: Base-Base interactions energy: -733.251 where: short stacking energy: -323.331 Base-Backbone interact. energy: -0.924 local terms energy: -332.662660 where: bonds (distance) C4'-P energy: -56.372 bonds (distance) P-C4' energy: -56.782 flat angles C4'-P-C4' energy: -80.841 flat angles P-C4'-P energy: -42.237 tors. eta vs tors. theta energy: -96.432 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -977.385821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.385821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.738814 (E_RNA) where: Base-Base interactions energy: -689.170 where: short stacking energy: -270.418 Base-Backbone interact. energy: -1.920 local terms energy: -287.648883 where: bonds (distance) C4'-P energy: -68.841 bonds (distance) P-C4' energy: -48.503 flat angles C4'-P-C4' energy: -64.757 flat angles P-C4'-P energy: -36.856 tors. eta vs tors. theta energy: -68.692 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -1352.091858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.091858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.452848 (E_RNA) where: Base-Base interactions energy: -921.333 where: short stacking energy: -427.770 Base-Backbone interact. energy: -0.366 local terms energy: -430.753363 where: bonds (distance) C4'-P energy: -72.654 bonds (distance) P-C4' energy: -70.439 flat angles C4'-P-C4' energy: -92.681 flat angles P-C4'-P energy: -64.480 tors. eta vs tors. theta energy: -130.500 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -1301.212783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.212783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.805387 (E_RNA) where: Base-Base interactions energy: -896.188 where: short stacking energy: -405.131 Base-Backbone interact. energy: 1.572 local terms energy: -407.189462 where: bonds (distance) C4'-P energy: -81.559 bonds (distance) P-C4' energy: -78.120 flat angles C4'-P-C4' energy: -85.940 flat angles P-C4'-P energy: -48.039 tors. eta vs tors. theta energy: -113.530 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -1299.280498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.280498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.680369 (E_RNA) where: Base-Base interactions energy: -889.550 where: short stacking energy: -406.659 Base-Backbone interact. energy: -1.550 local terms energy: -414.579882 where: bonds (distance) C4'-P energy: -79.414 bonds (distance) P-C4' energy: -78.127 flat angles C4'-P-C4' energy: -78.433 flat angles P-C4'-P energy: -54.946 tors. eta vs tors. theta energy: -123.661 Dist. restrs. and SS energy: 6.400 (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: 54 Temperature: 1.050000 Total energy: -1195.559797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.559797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.071574 (E_RNA) where: Base-Base interactions energy: -834.827 where: short stacking energy: -362.513 Base-Backbone interact. energy: -2.084 local terms energy: -359.160165 where: bonds (distance) C4'-P energy: -66.805 bonds (distance) P-C4' energy: -62.480 flat angles C4'-P-C4' energy: -77.057 flat angles P-C4'-P energy: -58.259 tors. eta vs tors. theta energy: -94.559 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -1199.754746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.754746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.522417 (E_RNA) where: Base-Base interactions energy: -824.277 where: short stacking energy: -350.607 Base-Backbone interact. energy: -0.739 local terms energy: -375.506370 where: bonds (distance) C4'-P energy: -61.285 bonds (distance) P-C4' energy: -76.372 flat angles C4'-P-C4' energy: -81.920 flat angles P-C4'-P energy: -55.298 tors. eta vs tors. theta energy: -100.631 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -1145.473737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.473737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.121069 (E_RNA) where: Base-Base interactions energy: -786.494 where: short stacking energy: -346.323 Base-Backbone interact. energy: -0.808 local terms energy: -358.818743 where: bonds (distance) C4'-P energy: -53.683 bonds (distance) P-C4' energy: -77.108 flat angles C4'-P-C4' energy: -78.142 flat angles P-C4'-P energy: -54.925 tors. eta vs tors. theta energy: -94.960 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -1138.003323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.003323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.273179 (E_RNA) where: Base-Base interactions energy: -792.198 where: short stacking energy: -334.147 Base-Backbone interact. energy: 0.021 local terms energy: -346.095603 where: bonds (distance) C4'-P energy: -64.857 bonds (distance) P-C4' energy: -68.393 flat angles C4'-P-C4' energy: -73.160 flat angles P-C4'-P energy: -53.211 tors. eta vs tors. theta energy: -86.474 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -1068.732801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.732801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.672099 (E_RNA) where: Base-Base interactions energy: -723.732 where: short stacking energy: -309.383 Base-Backbone interact. energy: -2.213 local terms energy: -343.727438 where: bonds (distance) C4'-P energy: -55.887 bonds (distance) P-C4' energy: -87.305 flat angles C4'-P-C4' energy: -72.040 flat angles P-C4'-P energy: -50.347 tors. eta vs tors. theta energy: -78.149 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -1055.458797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.458797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.746492 (E_RNA) where: Base-Base interactions energy: -715.113 where: short stacking energy: -317.420 Base-Backbone interact. energy: -2.728 local terms energy: -338.905703 where: bonds (distance) C4'-P energy: -62.715 bonds (distance) P-C4' energy: -76.351 flat angles C4'-P-C4' energy: -64.003 flat angles P-C4'-P energy: -49.942 tors. eta vs tors. theta energy: -85.895 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -967.492936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.492936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.913023 (E_RNA) where: Base-Base interactions energy: -680.197 where: short stacking energy: -283.520 Base-Backbone interact. energy: -0.701 local terms energy: -288.014864 where: bonds (distance) C4'-P energy: -55.480 bonds (distance) P-C4' energy: -60.090 flat angles C4'-P-C4' energy: -65.459 flat angles P-C4'-P energy: -39.937 tors. eta vs tors. theta energy: -67.048 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1379.678310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.678310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.105536 (E_RNA) where: Base-Base interactions energy: -958.890 where: short stacking energy: -428.494 Base-Backbone interact. energy: -1.042 local terms energy: -420.173090 where: bonds (distance) C4'-P energy: -79.107 bonds (distance) P-C4' energy: -69.472 flat angles C4'-P-C4' energy: -78.943 flat angles P-C4'-P energy: -62.750 tors. eta vs tors. theta energy: -129.901 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -1321.477091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.477091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.923371 (E_RNA) where: Base-Base interactions energy: -899.962 where: short stacking energy: -409.324 Base-Backbone interact. energy: -0.779 local terms energy: -421.181621 where: bonds (distance) C4'-P energy: -81.570 bonds (distance) P-C4' energy: -64.052 flat angles C4'-P-C4' energy: -91.446 flat angles P-C4'-P energy: -65.290 tors. eta vs tors. theta energy: -118.824 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -1283.236675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.236675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.837228 (E_RNA) where: Base-Base interactions energy: -898.840 where: short stacking energy: -403.579 Base-Backbone interact. energy: -0.825 local terms energy: -391.172249 where: bonds (distance) C4'-P energy: -55.842 bonds (distance) P-C4' energy: -71.592 flat angles C4'-P-C4' energy: -85.656 flat angles P-C4'-P energy: -55.434 tors. eta vs tors. theta energy: -122.647 Dist. restrs. and SS energy: 7.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -1251.065382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.065382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.878603 (E_RNA) where: Base-Base interactions energy: -853.362 where: short stacking energy: -377.193 Base-Backbone interact. energy: -0.628 local terms energy: -397.888782 where: bonds (distance) C4'-P energy: -75.255 bonds (distance) P-C4' energy: -71.636 flat angles C4'-P-C4' energy: -76.735 flat angles P-C4'-P energy: -65.594 tors. eta vs tors. theta energy: -108.669 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -1186.449629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.449629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.765338 (E_RNA) where: Base-Base interactions energy: -821.349 where: short stacking energy: -352.020 Base-Backbone interact. energy: -1.763 local terms energy: -363.653504 where: bonds (distance) C4'-P energy: -64.749 bonds (distance) P-C4' energy: -61.188 flat angles C4'-P-C4' energy: -77.798 flat angles P-C4'-P energy: -62.890 tors. eta vs tors. theta energy: -97.028 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -1149.243364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.243364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.023217 (E_RNA) where: Base-Base interactions energy: -800.163 where: short stacking energy: -337.268 Base-Backbone interact. energy: -0.393 local terms energy: -349.467425 where: bonds (distance) C4'-P energy: -54.071 bonds (distance) P-C4' energy: -62.193 flat angles C4'-P-C4' energy: -80.365 flat angles P-C4'-P energy: -56.132 tors. eta vs tors. theta energy: -96.707 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -1095.773796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.773796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.598309 (E_RNA) where: Base-Base interactions energy: -758.187 where: short stacking energy: -314.310 Base-Backbone interact. energy: -0.332 local terms energy: -338.079279 where: bonds (distance) C4'-P energy: -72.932 bonds (distance) P-C4' energy: -63.214 flat angles C4'-P-C4' energy: -68.374 flat angles P-C4'-P energy: -48.934 tors. eta vs tors. theta energy: -84.625 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -1100.320261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.320261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.719107 (E_RNA) where: Base-Base interactions energy: -766.445 where: short stacking energy: -308.446 Base-Backbone interact. energy: -1.553 local terms energy: -332.720862 where: bonds (distance) C4'-P energy: -68.202 bonds (distance) P-C4' energy: -67.726 flat angles C4'-P-C4' energy: -74.539 flat angles P-C4'-P energy: -41.413 tors. eta vs tors. theta energy: -80.841 Dist. restrs. and SS energy: 0.399 (S_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: -1050.967017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.967017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.024572 (E_RNA) where: Base-Base interactions energy: -744.391 where: short stacking energy: -316.025 Base-Backbone interact. energy: 0.244 local terms energy: -307.876706 where: bonds (distance) C4'-P energy: -53.741 bonds (distance) P-C4' energy: -51.896 flat angles C4'-P-C4' energy: -75.359 flat angles P-C4'-P energy: -39.341 tors. eta vs tors. theta energy: -87.540 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -949.107362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.107362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.254658 (E_RNA) where: Base-Base interactions energy: -656.825 where: short stacking energy: -265.817 Base-Backbone interact. energy: -1.765 local terms energy: -292.664720 where: bonds (distance) C4'-P energy: -62.729 bonds (distance) P-C4' energy: -57.797 flat angles C4'-P-C4' energy: -70.914 flat angles P-C4'-P energy: -33.968 tors. eta vs tors. theta energy: -67.256 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -1365.818871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.818871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.201781 (E_RNA) where: Base-Base interactions energy: -935.881 where: short stacking energy: -429.510 Base-Backbone interact. energy: -1.171 local terms energy: -429.149648 where: bonds (distance) C4'-P energy: -70.518 bonds (distance) P-C4' energy: -77.851 flat angles C4'-P-C4' energy: -92.145 flat angles P-C4'-P energy: -63.626 tors. eta vs tors. theta energy: -125.010 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -1333.174249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.174249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.419360 (E_RNA) where: Base-Base interactions energy: -930.389 where: short stacking energy: -408.915 Base-Backbone interact. energy: -1.252 local terms energy: -402.778790 where: bonds (distance) C4'-P energy: -71.395 bonds (distance) P-C4' energy: -80.386 flat angles C4'-P-C4' energy: -76.795 flat angles P-C4'-P energy: -53.568 tors. eta vs tors. theta energy: -120.634 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -1276.581754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.581754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.892603 (E_RNA) where: Base-Base interactions energy: -882.151 where: short stacking energy: -363.838 Base-Backbone interact. energy: -1.912 local terms energy: -400.829625 where: bonds (distance) C4'-P energy: -81.154 bonds (distance) P-C4' energy: -70.106 flat angles C4'-P-C4' energy: -80.526 flat angles P-C4'-P energy: -55.481 tors. eta vs tors. theta energy: -113.562 Dist. restrs. and SS energy: 8.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -1246.255752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.255752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.531202 (E_RNA) where: Base-Base interactions energy: -854.807 where: short stacking energy: -381.808 Base-Backbone interact. energy: -0.690 local terms energy: -391.034260 where: bonds (distance) C4'-P energy: -76.514 bonds (distance) P-C4' energy: -76.351 flat angles C4'-P-C4' energy: -76.856 flat angles P-C4'-P energy: -49.281 tors. eta vs tors. theta energy: -112.032 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -1186.424539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.424539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.998468 (E_RNA) where: Base-Base interactions energy: -824.212 where: short stacking energy: -356.935 Base-Backbone interact. energy: 0.432 local terms energy: -363.218065 where: bonds (distance) C4'-P energy: -71.586 bonds (distance) P-C4' energy: -64.200 flat angles C4'-P-C4' energy: -77.589 flat angles P-C4'-P energy: -46.032 tors. eta vs tors. theta energy: -103.811 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -1168.629933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.629933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.096124 (E_RNA) where: Base-Base interactions energy: -813.897 where: short stacking energy: -338.057 Base-Backbone interact. energy: 1.671 local terms energy: -356.871003 where: bonds (distance) C4'-P energy: -56.533 bonds (distance) P-C4' energy: -69.496 flat angles C4'-P-C4' energy: -74.885 flat angles P-C4'-P energy: -54.980 tors. eta vs tors. theta energy: -100.977 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -1099.163563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.163563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.792870 (E_RNA) where: Base-Base interactions energy: -738.152 where: short stacking energy: -323.215 Base-Backbone interact. energy: -1.540 local terms energy: -360.101120 where: bonds (distance) C4'-P energy: -65.842 bonds (distance) P-C4' energy: -69.155 flat angles C4'-P-C4' energy: -84.334 flat angles P-C4'-P energy: -49.651 tors. eta vs tors. theta energy: -91.119 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -1057.700841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.700841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.379548 (E_RNA) where: Base-Base interactions energy: -731.433 where: short stacking energy: -305.409 Base-Backbone interact. energy: -0.004 local terms energy: -327.942787 where: bonds (distance) C4'-P energy: -59.687 bonds (distance) P-C4' energy: -65.779 flat angles C4'-P-C4' energy: -70.076 flat angles P-C4'-P energy: -44.743 tors. eta vs tors. theta energy: -87.658 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -1054.156622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.156622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.720677 (E_RNA) where: Base-Base interactions energy: -732.442 where: short stacking energy: -309.800 Base-Backbone interact. energy: -1.911 local terms energy: -321.367596 where: bonds (distance) C4'-P energy: -62.318 bonds (distance) P-C4' energy: -70.621 flat angles C4'-P-C4' energy: -68.321 flat angles P-C4'-P energy: -39.848 tors. eta vs tors. theta energy: -80.259 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -927.214605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.214605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.241348 (E_RNA) where: Base-Base interactions energy: -658.432 where: short stacking energy: -278.028 Base-Backbone interact. energy: 1.162 local terms energy: -274.970566 where: bonds (distance) C4'-P energy: -54.321 bonds (distance) P-C4' energy: -62.869 flat angles C4'-P-C4' energy: -63.144 flat angles P-C4'-P energy: -33.449 tors. eta vs tors. theta energy: -61.188 Dist. restrs. and SS energy: 5.027 (S_DIST_RNA) chem. 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: -1361.056421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.056421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.630261 (E_RNA) where: Base-Base interactions energy: -930.429 where: short stacking energy: -420.393 Base-Backbone interact. energy: 1.212 local terms energy: -432.413697 where: bonds (distance) C4'-P energy: -79.826 bonds (distance) P-C4' energy: -83.528 flat angles C4'-P-C4' energy: -81.991 flat angles P-C4'-P energy: -65.456 tors. eta vs tors. theta energy: -121.613 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -1306.503192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.503192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.189177 (E_RNA) where: Base-Base interactions energy: -899.778 where: short stacking energy: -408.706 Base-Backbone interact. energy: -0.411 local terms energy: -414.000187 where: bonds (distance) C4'-P energy: -70.501 bonds (distance) P-C4' energy: -74.915 flat angles C4'-P-C4' energy: -84.750 flat angles P-C4'-P energy: -60.325 tors. eta vs tors. theta energy: -123.509 Dist. restrs. and SS energy: 7.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -1281.356378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.356378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.831796 (E_RNA) where: Base-Base interactions energy: -873.709 where: short stacking energy: -387.154 Base-Backbone interact. energy: -0.232 local terms energy: -407.891000 where: bonds (distance) C4'-P energy: -67.518 bonds (distance) P-C4' energy: -82.120 flat angles C4'-P-C4' energy: -85.091 flat angles P-C4'-P energy: -59.951 tors. eta vs tors. theta energy: -113.211 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -1232.273454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.273454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.152804 (E_RNA) where: Base-Base interactions energy: -852.124 where: short stacking energy: -347.726 Base-Backbone interact. energy: -2.247 local terms energy: -378.782162 where: bonds (distance) C4'-P energy: -60.756 bonds (distance) P-C4' energy: -76.177 flat angles C4'-P-C4' energy: -77.214 flat angles P-C4'-P energy: -61.263 tors. eta vs tors. theta energy: -103.372 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -1174.273003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.273003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.080305 (E_RNA) where: Base-Base interactions energy: -814.817 where: short stacking energy: -352.027 Base-Backbone interact. energy: 1.726 local terms energy: -361.989098 where: bonds (distance) C4'-P energy: -67.589 bonds (distance) P-C4' energy: -73.502 flat angles C4'-P-C4' energy: -81.524 flat angles P-C4'-P energy: -40.856 tors. eta vs tors. theta energy: -98.518 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -1143.166935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.166935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.737624 (E_RNA) where: Base-Base interactions energy: -781.399 where: short stacking energy: -336.240 Base-Backbone interact. energy: 1.352 local terms energy: -363.690830 where: bonds (distance) C4'-P energy: -59.264 bonds (distance) P-C4' energy: -72.933 flat angles C4'-P-C4' energy: -81.402 flat angles P-C4'-P energy: -57.510 tors. eta vs tors. theta energy: -92.582 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -1097.049449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.049449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.096736 (E_RNA) where: Base-Base interactions energy: -745.349 where: short stacking energy: -323.382 Base-Backbone interact. energy: -1.061 local terms energy: -351.686543 where: bonds (distance) C4'-P energy: -62.572 bonds (distance) P-C4' energy: -74.837 flat angles C4'-P-C4' energy: -77.167 flat angles P-C4'-P energy: -51.491 tors. eta vs tors. theta energy: -85.620 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -1078.416643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.416643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.963204 (E_RNA) where: Base-Base interactions energy: -753.535 where: short stacking energy: -302.480 Base-Backbone interact. energy: -1.869 local terms energy: -323.559324 where: bonds (distance) C4'-P energy: -66.676 bonds (distance) P-C4' energy: -57.604 flat angles C4'-P-C4' energy: -75.594 flat angles P-C4'-P energy: -45.705 tors. eta vs tors. theta energy: -77.980 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -1059.699118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.699118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.718927 (E_RNA) where: Base-Base interactions energy: -721.864 where: short stacking energy: -284.488 Base-Backbone interact. energy: -1.314 local terms energy: -337.540913 where: bonds (distance) C4'-P energy: -64.527 bonds (distance) P-C4' energy: -66.679 flat angles C4'-P-C4' energy: -72.793 flat angles P-C4'-P energy: -54.938 tors. eta vs tors. theta energy: -78.604 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -975.298038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.298038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.238643 (E_RNA) where: Base-Base interactions energy: -686.682 where: short stacking energy: -264.920 Base-Backbone interact. energy: 3.530 local terms energy: -294.086814 where: bonds (distance) C4'-P energy: -70.910 bonds (distance) P-C4' energy: -68.431 flat angles C4'-P-C4' energy: -61.823 flat angles P-C4'-P energy: -36.992 tors. eta vs tors. theta energy: -55.930 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1355.097590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.097590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.520773 (E_RNA) where: Base-Base interactions energy: -915.882 where: short stacking energy: -417.389 Base-Backbone interact. energy: -0.193 local terms energy: -439.445802 where: bonds (distance) C4'-P energy: -76.671 bonds (distance) P-C4' energy: -81.631 flat angles C4'-P-C4' energy: -94.057 flat angles P-C4'-P energy: -61.972 tors. eta vs tors. theta energy: -125.115 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -1270.550498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.550498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.820299 (E_RNA) where: Base-Base interactions energy: -874.924 where: short stacking energy: -387.737 Base-Backbone interact. energy: -1.237 local terms energy: -403.658778 where: bonds (distance) C4'-P energy: -73.189 bonds (distance) P-C4' energy: -81.295 flat angles C4'-P-C4' energy: -75.296 flat angles P-C4'-P energy: -59.362 tors. eta vs tors. theta energy: -114.517 Dist. restrs. and SS energy: 9.270 (S_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: 58 Temperature: 1.000000 Total energy: -1261.893518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.893518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.277584 (E_RNA) where: Base-Base interactions energy: -867.870 where: short stacking energy: -388.899 Base-Backbone interact. energy: -0.712 local terms energy: -393.695326 where: bonds (distance) C4'-P energy: -72.761 bonds (distance) P-C4' energy: -74.737 flat angles C4'-P-C4' energy: -85.689 flat angles P-C4'-P energy: -52.004 tors. eta vs tors. theta energy: -108.505 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -1220.086651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.086651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.545765 (E_RNA) where: Base-Base interactions energy: -857.387 where: short stacking energy: -362.032 Base-Backbone interact. energy: -0.992 local terms energy: -362.167368 where: bonds (distance) C4'-P energy: -70.406 bonds (distance) P-C4' energy: -61.444 flat angles C4'-P-C4' energy: -83.826 flat angles P-C4'-P energy: -45.934 tors. eta vs tors. theta energy: -100.558 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -1152.369431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.369431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.956117 (E_RNA) where: Base-Base interactions energy: -795.681 where: short stacking energy: -340.049 Base-Backbone interact. energy: -0.383 local terms energy: -356.892532 where: bonds (distance) C4'-P energy: -64.645 bonds (distance) P-C4' energy: -69.791 flat angles C4'-P-C4' energy: -70.957 flat angles P-C4'-P energy: -61.544 tors. eta vs tors. theta energy: -89.956 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -1128.248853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.248853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.125588 (E_RNA) where: Base-Base interactions energy: -773.469 where: short stacking energy: -321.124 Base-Backbone interact. energy: -1.499 local terms energy: -354.157125 where: bonds (distance) C4'-P energy: -62.708 bonds (distance) P-C4' energy: -65.620 flat angles C4'-P-C4' energy: -80.350 flat angles P-C4'-P energy: -52.527 tors. eta vs tors. theta energy: -92.953 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -1123.098083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.098083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.668978 (E_RNA) where: Base-Base interactions energy: -749.743 where: short stacking energy: -323.089 Base-Backbone interact. energy: -1.607 local terms energy: -373.319423 where: bonds (distance) C4'-P energy: -73.953 bonds (distance) P-C4' energy: -70.316 flat angles C4'-P-C4' energy: -87.254 flat angles P-C4'-P energy: -50.671 tors. eta vs tors. theta energy: -91.127 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -1080.252931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.252931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.368883 (E_RNA) where: Base-Base interactions energy: -743.422 where: short stacking energy: -313.440 Base-Backbone interact. energy: 2.392 local terms energy: -340.338738 where: bonds (distance) C4'-P energy: -71.096 bonds (distance) P-C4' energy: -59.732 flat angles C4'-P-C4' energy: -65.878 flat angles P-C4'-P energy: -54.260 tors. eta vs tors. theta energy: -89.373 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -1051.379531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.379531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.541558 (E_RNA) where: Base-Base interactions energy: -746.034 where: short stacking energy: -304.733 Base-Backbone interact. energy: -2.622 local terms energy: -303.885644 where: bonds (distance) C4'-P energy: -55.302 bonds (distance) P-C4' energy: -57.901 flat angles C4'-P-C4' energy: -72.433 flat angles P-C4'-P energy: -38.571 tors. eta vs tors. theta energy: -79.680 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -966.737927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.737927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.930166 (E_RNA) where: Base-Base interactions energy: -702.963 where: short stacking energy: -294.518 Base-Backbone interact. energy: 2.801 local terms energy: -267.767862 where: bonds (distance) C4'-P energy: -56.775 bonds (distance) P-C4' energy: -39.425 flat angles C4'-P-C4' energy: -71.754 flat angles P-C4'-P energy: -33.343 tors. eta vs tors. theta energy: -66.471 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1370.441669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.441669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.961563 (E_RNA) where: Base-Base interactions energy: -933.855 where: short stacking energy: -426.505 Base-Backbone interact. energy: 1.904 local terms energy: -439.010470 where: bonds (distance) C4'-P energy: -77.249 bonds (distance) P-C4' energy: -71.938 flat angles C4'-P-C4' energy: -90.331 flat angles P-C4'-P energy: -70.021 tors. eta vs tors. theta energy: -129.471 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -1328.852219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.852219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.410981 (E_RNA) where: Base-Base interactions energy: -911.091 where: short stacking energy: -407.302 Base-Backbone interact. energy: -1.479 local terms energy: -416.840701 where: bonds (distance) C4'-P energy: -74.238 bonds (distance) P-C4' energy: -73.152 flat angles C4'-P-C4' energy: -84.459 flat angles P-C4'-P energy: -60.848 tors. eta vs tors. theta energy: -124.144 Dist. restrs. and SS energy: 0.559 (S_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: 59 Temperature: 1.000000 Total energy: -1258.425581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.425581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.212494 (E_RNA) where: Base-Base interactions energy: -860.717 where: short stacking energy: -380.770 Base-Backbone interact. energy: -0.761 local terms energy: -405.734667 where: bonds (distance) C4'-P energy: -80.438 bonds (distance) P-C4' energy: -69.679 flat angles C4'-P-C4' energy: -88.770 flat angles P-C4'-P energy: -51.445 tors. eta vs tors. theta energy: -115.402 Dist. restrs. and SS energy: 8.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -1221.366731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.366731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.365357 (E_RNA) where: Base-Base interactions energy: -832.721 where: short stacking energy: -362.809 Base-Backbone interact. energy: -0.677 local terms energy: -388.967065 where: bonds (distance) C4'-P energy: -67.258 bonds (distance) P-C4' energy: -72.595 flat angles C4'-P-C4' energy: -87.904 flat angles P-C4'-P energy: -58.733 tors. eta vs tors. theta energy: -102.477 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -1147.317949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.317949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.243373 (E_RNA) where: Base-Base interactions energy: -782.805 where: short stacking energy: -334.315 Base-Backbone interact. energy: -0.839 local terms energy: -364.599021 where: bonds (distance) C4'-P energy: -66.423 bonds (distance) P-C4' energy: -79.633 flat angles C4'-P-C4' energy: -79.085 flat angles P-C4'-P energy: -50.683 tors. eta vs tors. theta energy: -88.776 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -1178.624480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.624480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.216543 (E_RNA) where: Base-Base interactions energy: -815.092 where: short stacking energy: -327.145 Base-Backbone interact. energy: -0.573 local terms energy: -363.551593 where: bonds (distance) C4'-P energy: -62.745 bonds (distance) P-C4' energy: -66.480 flat angles C4'-P-C4' energy: -79.721 flat angles P-C4'-P energy: -59.015 tors. eta vs tors. theta energy: -95.591 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -1113.243096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.243096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.687213 (E_RNA) where: Base-Base interactions energy: -781.688 where: short stacking energy: -356.115 Base-Backbone interact. energy: 0.611 local terms energy: -333.609565 where: bonds (distance) C4'-P energy: -53.516 bonds (distance) P-C4' energy: -71.122 flat angles C4'-P-C4' energy: -59.296 flat angles P-C4'-P energy: -50.465 tors. eta vs tors. theta energy: -99.211 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -1085.529339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.529339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.721970 (E_RNA) where: Base-Base interactions energy: -752.456 where: short stacking energy: -315.000 Base-Backbone interact. energy: -0.959 local terms energy: -333.306318 where: bonds (distance) C4'-P energy: -67.801 bonds (distance) P-C4' energy: -73.259 flat angles C4'-P-C4' energy: -63.059 flat angles P-C4'-P energy: -37.295 tors. eta vs tors. theta energy: -91.893 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -1076.802541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.802541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.376549 (E_RNA) where: Base-Base interactions energy: -737.776 where: short stacking energy: -298.176 Base-Backbone interact. energy: 3.495 local terms energy: -343.095391 where: bonds (distance) C4'-P energy: -65.262 bonds (distance) P-C4' energy: -67.436 flat angles C4'-P-C4' energy: -70.630 flat angles P-C4'-P energy: -54.994 tors. eta vs tors. theta energy: -84.773 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -976.360778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.360778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.015548 (E_RNA) where: Base-Base interactions energy: -702.596 where: short stacking energy: -283.465 Base-Backbone interact. energy: 0.077 local terms energy: -275.496221 where: bonds (distance) C4'-P energy: -64.717 bonds (distance) P-C4' energy: -40.711 flat angles C4'-P-C4' energy: -64.460 flat angles P-C4'-P energy: -33.992 tors. eta vs tors. theta energy: -71.616 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1354.763275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.763275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.440095 (E_RNA) where: Base-Base interactions energy: -933.086 where: short stacking energy: -425.285 Base-Backbone interact. energy: -0.891 local terms energy: -421.462919 where: bonds (distance) C4'-P energy: -78.453 bonds (distance) P-C4' energy: -74.026 flat angles C4'-P-C4' energy: -83.045 flat angles P-C4'-P energy: -57.932 tors. eta vs tors. theta energy: -128.007 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -1333.017299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.017299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.523777 (E_RNA) where: Base-Base interactions energy: -920.851 where: short stacking energy: -410.801 Base-Backbone interact. energy: -0.040 local terms energy: -412.632146 where: bonds (distance) C4'-P energy: -70.671 bonds (distance) P-C4' energy: -69.253 flat angles C4'-P-C4' energy: -92.814 flat angles P-C4'-P energy: -59.599 tors. eta vs tors. theta energy: -120.295 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -1272.237725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.237725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.587050 (E_RNA) where: Base-Base interactions energy: -872.609 where: short stacking energy: -377.681 Base-Backbone interact. energy: 0.798 local terms energy: -400.775281 where: bonds (distance) C4'-P energy: -66.347 bonds (distance) P-C4' energy: -83.515 flat angles C4'-P-C4' energy: -83.147 flat angles P-C4'-P energy: -59.896 tors. eta vs tors. theta energy: -107.872 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -1235.659929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.659929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.315063 (E_RNA) where: Base-Base interactions energy: -854.381 where: short stacking energy: -378.302 Base-Backbone interact. energy: 0.145 local terms energy: -390.079639 where: bonds (distance) C4'-P energy: -71.147 bonds (distance) P-C4' energy: -68.040 flat angles C4'-P-C4' energy: -81.421 flat angles P-C4'-P energy: -56.414 tors. eta vs tors. theta energy: -113.058 Dist. restrs. and SS energy: 8.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -1198.462336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.462336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.281740 (E_RNA) where: Base-Base interactions energy: -818.784 where: short stacking energy: -352.126 Base-Backbone interact. energy: -0.145 local terms energy: -380.351945 where: bonds (distance) C4'-P energy: -68.524 bonds (distance) P-C4' energy: -76.805 flat angles C4'-P-C4' energy: -79.554 flat angles P-C4'-P energy: -54.699 tors. eta vs tors. theta energy: -100.769 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -1147.186582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.186582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.214963 (E_RNA) where: Base-Base interactions energy: -790.588 where: short stacking energy: -321.574 Base-Backbone interact. energy: 0.489 local terms energy: -358.115205 where: bonds (distance) C4'-P energy: -63.746 bonds (distance) P-C4' energy: -65.659 flat angles C4'-P-C4' energy: -79.910 flat angles P-C4'-P energy: -49.928 tors. eta vs tors. theta energy: -98.871 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -1140.165514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.165514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.677717 (E_RNA) where: Base-Base interactions energy: -782.742 where: short stacking energy: -330.771 Base-Backbone interact. energy: -1.689 local terms energy: -356.246377 where: bonds (distance) C4'-P energy: -63.152 bonds (distance) P-C4' energy: -61.103 flat angles C4'-P-C4' energy: -74.920 flat angles P-C4'-P energy: -60.036 tors. eta vs tors. theta energy: -97.035 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -1060.453471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.453471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.385262 (E_RNA) where: Base-Base interactions energy: -747.882 where: short stacking energy: -297.969 Base-Backbone interact. energy: -1.439 local terms energy: -312.064470 where: bonds (distance) C4'-P energy: -70.269 bonds (distance) P-C4' energy: -60.303 flat angles C4'-P-C4' energy: -68.913 flat angles P-C4'-P energy: -28.905 tors. eta vs tors. theta energy: -83.674 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -1082.230373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.230373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.711796 (E_RNA) where: Base-Base interactions energy: -755.883 where: short stacking energy: -327.311 Base-Backbone interact. energy: 1.902 local terms energy: -329.730671 where: bonds (distance) C4'-P energy: -68.510 bonds (distance) P-C4' energy: -64.238 flat angles C4'-P-C4' energy: -73.895 flat angles P-C4'-P energy: -36.522 tors. eta vs tors. theta energy: -86.565 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -976.758011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.758011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.856658 (E_RNA) where: Base-Base interactions energy: -678.975 where: short stacking energy: -277.220 Base-Backbone interact. energy: 0.578 local terms energy: -300.459358 where: bonds (distance) C4'-P energy: -44.945 bonds (distance) P-C4' energy: -78.022 flat angles C4'-P-C4' energy: -63.442 flat angles P-C4'-P energy: -41.330 tors. eta vs tors. theta energy: -72.720 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1374.614155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.614155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.781849 (E_RNA) where: Base-Base interactions energy: -945.250 where: short stacking energy: -421.126 Base-Backbone interact. energy: -1.251 local terms energy: -428.280887 where: bonds (distance) C4'-P energy: -73.066 bonds (distance) P-C4' energy: -80.084 flat angles C4'-P-C4' energy: -89.889 flat angles P-C4'-P energy: -59.477 tors. eta vs tors. theta energy: -125.764 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -1316.652854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.652854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.176856 (E_RNA) where: Base-Base interactions energy: -916.850 where: short stacking energy: -403.923 Base-Backbone interact. energy: -0.415 local terms energy: -400.911740 where: bonds (distance) C4'-P energy: -71.652 bonds (distance) P-C4' energy: -75.562 flat angles C4'-P-C4' energy: -82.713 flat angles P-C4'-P energy: -53.803 tors. eta vs tors. theta energy: -117.182 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -1261.069524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.069524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.784898 (E_RNA) where: Base-Base interactions energy: -866.740 where: short stacking energy: -377.405 Base-Backbone interact. energy: -1.359 local terms energy: -393.686376 where: bonds (distance) C4'-P energy: -76.927 bonds (distance) P-C4' energy: -66.295 flat angles C4'-P-C4' energy: -81.729 flat angles P-C4'-P energy: -58.570 tors. eta vs tors. theta energy: -110.165 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -1257.527376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.527376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.007506 (E_RNA) where: Base-Base interactions energy: -864.504 where: short stacking energy: -388.834 Base-Backbone interact. energy: -1.084 local terms energy: -392.420052 where: bonds (distance) C4'-P energy: -68.168 bonds (distance) P-C4' energy: -66.541 flat angles C4'-P-C4' energy: -84.312 flat angles P-C4'-P energy: -61.118 tors. eta vs tors. theta energy: -112.280 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -1198.994385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.994385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.841634 (E_RNA) where: Base-Base interactions energy: -833.605 where: short stacking energy: -337.393 Base-Backbone interact. energy: -0.331 local terms energy: -372.905943 where: bonds (distance) C4'-P energy: -56.867 bonds (distance) P-C4' energy: -76.469 flat angles C4'-P-C4' energy: -83.588 flat angles P-C4'-P energy: -55.713 tors. eta vs tors. theta energy: -100.270 Dist. restrs. and SS energy: 7.847 (S_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: 61 Temperature: 1.150000 Total energy: -1178.430319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.430319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.821529 (E_RNA) where: Base-Base interactions energy: -817.508 where: short stacking energy: -343.123 Base-Backbone interact. energy: -0.408 local terms energy: -361.905806 where: bonds (distance) C4'-P energy: -74.719 bonds (distance) P-C4' energy: -70.501 flat angles C4'-P-C4' energy: -79.481 flat angles P-C4'-P energy: -47.678 tors. eta vs tors. theta energy: -89.527 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -1129.555294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.555294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.095271 (E_RNA) where: Base-Base interactions energy: -779.452 where: short stacking energy: -344.396 Base-Backbone interact. energy: -3.392 local terms energy: -347.251621 where: bonds (distance) C4'-P energy: -60.270 bonds (distance) P-C4' energy: -54.638 flat angles C4'-P-C4' energy: -84.892 flat angles P-C4'-P energy: -47.453 tors. eta vs tors. theta energy: -99.998 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -1083.751488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.751488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.514847 (E_RNA) where: Base-Base interactions energy: -754.862 where: short stacking energy: -330.787 Base-Backbone interact. energy: -1.606 local terms energy: -328.046859 where: bonds (distance) C4'-P energy: -48.585 bonds (distance) P-C4' energy: -70.262 flat angles C4'-P-C4' energy: -81.990 flat angles P-C4'-P energy: -45.366 tors. eta vs tors. theta energy: -81.844 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -1079.647123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.647123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.701430 (E_RNA) where: Base-Base interactions energy: -747.809 where: short stacking energy: -306.799 Base-Backbone interact. energy: -0.659 local terms energy: -332.233156 where: bonds (distance) C4'-P energy: -59.530 bonds (distance) P-C4' energy: -74.920 flat angles C4'-P-C4' energy: -71.334 flat angles P-C4'-P energy: -46.859 tors. eta vs tors. theta energy: -79.591 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -991.759741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.759741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.841005 (E_RNA) where: Base-Base interactions energy: -682.477 where: short stacking energy: -274.575 Base-Backbone interact. energy: -0.364 local terms energy: -309.999998 where: bonds (distance) C4'-P energy: -52.637 bonds (distance) P-C4' energy: -77.641 flat angles C4'-P-C4' energy: -70.501 flat angles P-C4'-P energy: -36.104 tors. eta vs tors. theta energy: -73.116 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1359.193785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.193785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.523859 (E_RNA) where: Base-Base interactions energy: -928.826 where: short stacking energy: -410.044 Base-Backbone interact. energy: -0.583 local terms energy: -430.114331 where: bonds (distance) C4'-P energy: -70.601 bonds (distance) P-C4' energy: -75.898 flat angles C4'-P-C4' energy: -92.428 flat angles P-C4'-P energy: -64.257 tors. eta vs tors. theta energy: -126.930 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. 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: -1319.470271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.470271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.921681 (E_RNA) where: Base-Base interactions energy: -912.076 where: short stacking energy: -417.114 Base-Backbone interact. energy: 0.761 local terms energy: -408.607151 where: bonds (distance) C4'-P energy: -71.771 bonds (distance) P-C4' energy: -79.931 flat angles C4'-P-C4' energy: -81.818 flat angles P-C4'-P energy: -52.793 tors. eta vs tors. theta energy: -122.295 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -1262.603260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.603260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.099013 (E_RNA) where: Base-Base interactions energy: -865.704 where: short stacking energy: -373.166 Base-Backbone interact. energy: 3.316 local terms energy: -400.711107 where: bonds (distance) C4'-P energy: -68.263 bonds (distance) P-C4' energy: -74.129 flat angles C4'-P-C4' energy: -92.789 flat angles P-C4'-P energy: -54.866 tors. eta vs tors. theta energy: -110.665 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -1248.820400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.820400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.690662 (E_RNA) where: Base-Base interactions energy: -850.957 where: short stacking energy: -369.528 Base-Backbone interact. energy: -0.735 local terms energy: -397.998218 where: bonds (distance) C4'-P energy: -73.256 bonds (distance) P-C4' energy: -63.444 flat angles C4'-P-C4' energy: -86.496 flat angles P-C4'-P energy: -63.077 tors. eta vs tors. theta energy: -111.726 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -1192.061906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.061906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.681965 (E_RNA) where: Base-Base interactions energy: -829.169 where: short stacking energy: -355.773 Base-Backbone interact. energy: 0.501 local terms energy: -364.013791 where: bonds (distance) C4'-P energy: -60.444 bonds (distance) P-C4' energy: -57.698 flat angles C4'-P-C4' energy: -82.621 flat angles P-C4'-P energy: -57.445 tors. eta vs tors. theta energy: -105.805 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -1214.043109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.043109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.148554 (E_RNA) where: Base-Base interactions energy: -844.435 where: short stacking energy: -369.077 Base-Backbone interact. energy: -1.957 local terms energy: -374.757036 where: bonds (distance) C4'-P energy: -64.329 bonds (distance) P-C4' energy: -65.794 flat angles C4'-P-C4' energy: -82.212 flat angles P-C4'-P energy: -51.334 tors. eta vs tors. theta energy: -111.087 Dist. restrs. and SS energy: 7.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -1109.340853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.340853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.512765 (E_RNA) where: Base-Base interactions energy: -775.685 where: short stacking energy: -318.365 Base-Backbone interact. energy: -0.967 local terms energy: -332.861106 where: bonds (distance) C4'-P energy: -62.402 bonds (distance) P-C4' energy: -65.653 flat angles C4'-P-C4' energy: -83.840 flat angles P-C4'-P energy: -32.928 tors. eta vs tors. theta energy: -88.037 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -1095.288847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.288847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.747317 (E_RNA) where: Base-Base interactions energy: -764.281 where: short stacking energy: -315.348 Base-Backbone interact. energy: -1.300 local terms energy: -330.166286 where: bonds (distance) C4'-P energy: -57.869 bonds (distance) P-C4' energy: -57.513 flat angles C4'-P-C4' energy: -72.794 flat angles P-C4'-P energy: -48.582 tors. eta vs tors. theta energy: -93.408 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -981.102029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.102029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.112536 (E_RNA) where: Base-Base interactions energy: -683.680 where: short stacking energy: -272.698 Base-Backbone interact. energy: 1.022 local terms energy: -299.454485 where: bonds (distance) C4'-P energy: -63.456 bonds (distance) P-C4' energy: -53.153 flat angles C4'-P-C4' energy: -69.924 flat angles P-C4'-P energy: -48.161 tors. eta vs tors. theta energy: -64.761 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -1033.583373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.583373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.909241 (E_RNA) where: Base-Base interactions energy: -731.373 where: short stacking energy: -286.467 Base-Backbone interact. energy: -2.041 local terms energy: -301.495119 where: bonds (distance) C4'-P energy: -57.652 bonds (distance) P-C4' energy: -64.887 flat angles C4'-P-C4' energy: -72.316 flat angles P-C4'-P energy: -28.923 tors. eta vs tors. theta energy: -77.718 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1353.981987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.981987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.846322 (E_RNA) where: Base-Base interactions energy: -927.088 where: short stacking energy: -402.913 Base-Backbone interact. energy: -0.790 local terms energy: -426.968366 where: bonds (distance) C4'-P energy: -71.761 bonds (distance) P-C4' energy: -67.501 flat angles C4'-P-C4' energy: -97.181 flat angles P-C4'-P energy: -59.282 tors. eta vs tors. theta energy: -131.245 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -1323.869774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.869774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.863703 (E_RNA) where: Base-Base interactions energy: -902.636 where: short stacking energy: -399.731 Base-Backbone interact. energy: -1.640 local terms energy: -420.588380 where: bonds (distance) C4'-P energy: -71.400 bonds (distance) P-C4' energy: -76.915 flat angles C4'-P-C4' energy: -77.673 flat angles P-C4'-P energy: -67.544 tors. eta vs tors. theta energy: -127.057 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -1261.150661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.150661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.381672 (E_RNA) where: Base-Base interactions energy: -845.657 where: short stacking energy: -390.383 Base-Backbone interact. energy: 1.044 local terms energy: -417.768267 where: bonds (distance) C4'-P energy: -69.891 bonds (distance) P-C4' energy: -77.217 flat angles C4'-P-C4' energy: -86.240 flat angles P-C4'-P energy: -67.154 tors. eta vs tors. theta energy: -117.267 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -1199.232978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.232978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.920998 (E_RNA) where: Base-Base interactions energy: -824.108 where: short stacking energy: -369.840 Base-Backbone interact. energy: -1.505 local terms energy: -374.308500 where: bonds (distance) C4'-P energy: -68.084 bonds (distance) P-C4' energy: -68.840 flat angles C4'-P-C4' energy: -89.070 flat angles P-C4'-P energy: -48.609 tors. eta vs tors. theta energy: -99.705 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -1204.635224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.635224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.016220 (E_RNA) where: Base-Base interactions energy: -863.550 where: short stacking energy: -369.340 Base-Backbone interact. energy: 1.433 local terms energy: -343.899116 where: bonds (distance) C4'-P energy: -62.307 bonds (distance) P-C4' energy: -66.226 flat angles C4'-P-C4' energy: -67.166 flat angles P-C4'-P energy: -49.561 tors. eta vs tors. theta energy: -98.639 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -1149.065673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.065673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.758099 (E_RNA) where: Base-Base interactions energy: -798.313 where: short stacking energy: -339.010 Base-Backbone interact. energy: -1.384 local terms energy: -357.060370 where: bonds (distance) C4'-P energy: -67.841 bonds (distance) P-C4' energy: -68.926 flat angles C4'-P-C4' energy: -82.264 flat angles P-C4'-P energy: -41.847 tors. eta vs tors. theta energy: -96.182 Dist. restrs. and SS energy: 7.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -1122.761126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.761126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.737658 (E_RNA) where: Base-Base interactions energy: -781.610 where: short stacking energy: -326.534 Base-Backbone interact. energy: -1.348 local terms energy: -340.779980 where: bonds (distance) C4'-P energy: -61.348 bonds (distance) P-C4' energy: -72.090 flat angles C4'-P-C4' energy: -75.876 flat angles P-C4'-P energy: -40.130 tors. eta vs tors. theta energy: -91.336 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -1076.629378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.629378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.696160 (E_RNA) where: Base-Base interactions energy: -744.296 where: short stacking energy: -315.155 Base-Backbone interact. energy: 1.064 local terms energy: -334.464315 where: bonds (distance) C4'-P energy: -52.988 bonds (distance) P-C4' energy: -70.511 flat angles C4'-P-C4' energy: -71.350 flat angles P-C4'-P energy: -51.476 tors. eta vs tors. theta energy: -88.139 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -1008.883029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.883029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.823189 (E_RNA) where: Base-Base interactions energy: -707.022 where: short stacking energy: -293.151 Base-Backbone interact. energy: -0.935 local terms energy: -301.866181 where: bonds (distance) C4'-P energy: -55.550 bonds (distance) P-C4' energy: -64.449 flat angles C4'-P-C4' energy: -65.968 flat angles P-C4'-P energy: -43.766 tors. eta vs tors. theta energy: -72.133 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -1035.959891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.959891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.131250 (E_RNA) where: Base-Base interactions energy: -737.032 where: short stacking energy: -321.076 Base-Backbone interact. energy: -1.791 local terms energy: -298.308418 where: bonds (distance) C4'-P energy: -66.616 bonds (distance) P-C4' energy: -61.417 flat angles C4'-P-C4' energy: -53.879 flat angles P-C4'-P energy: -33.745 tors. eta vs tors. theta energy: -82.652 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1362.985609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.985609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.572105 (E_RNA) where: Base-Base interactions energy: -939.533 where: short stacking energy: -426.703 Base-Backbone interact. energy: -0.963 local terms energy: -423.075953 where: bonds (distance) C4'-P energy: -68.940 bonds (distance) P-C4' energy: -79.996 flat angles C4'-P-C4' energy: -89.251 flat angles P-C4'-P energy: -59.056 tors. eta vs tors. theta energy: -125.833 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -1330.898159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.898159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.333532 (E_RNA) where: Base-Base interactions energy: -926.441 where: short stacking energy: -403.860 Base-Backbone interact. energy: -3.469 local terms energy: -401.422867 where: bonds (distance) C4'-P energy: -72.890 bonds (distance) P-C4' energy: -71.333 flat angles C4'-P-C4' energy: -78.072 flat angles P-C4'-P energy: -58.849 tors. eta vs tors. theta energy: -120.279 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -1257.241825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.241825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.258358 (E_RNA) where: Base-Base interactions energy: -870.713 where: short stacking energy: -393.261 Base-Backbone interact. energy: -0.412 local terms energy: -387.133133 where: bonds (distance) C4'-P energy: -63.672 bonds (distance) P-C4' energy: -68.697 flat angles C4'-P-C4' energy: -84.971 flat angles P-C4'-P energy: -46.653 tors. eta vs tors. theta energy: -123.140 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -1178.479301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.479301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.016110 (E_RNA) where: Base-Base interactions energy: -805.315 where: short stacking energy: -346.267 Base-Backbone interact. energy: -1.119 local terms energy: -372.582144 where: bonds (distance) C4'-P energy: -70.727 bonds (distance) P-C4' energy: -70.889 flat angles C4'-P-C4' energy: -75.836 flat angles P-C4'-P energy: -58.542 tors. eta vs tors. theta energy: -96.589 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -1181.982146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.982146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.859470 (E_RNA) where: Base-Base interactions energy: -840.183 where: short stacking energy: -359.365 Base-Backbone interact. energy: 0.149 local terms energy: -342.825183 where: bonds (distance) C4'-P energy: -58.745 bonds (distance) P-C4' energy: -63.612 flat angles C4'-P-C4' energy: -80.359 flat angles P-C4'-P energy: -42.470 tors. eta vs tors. theta energy: -97.639 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -1144.874066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.874066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.523294 (E_RNA) where: Base-Base interactions energy: -782.641 where: short stacking energy: -322.763 Base-Backbone interact. energy: -0.876 local terms energy: -369.006743 where: bonds (distance) C4'-P energy: -74.485 bonds (distance) P-C4' energy: -74.482 flat angles C4'-P-C4' energy: -77.220 flat angles P-C4'-P energy: -46.439 tors. eta vs tors. theta energy: -96.380 Dist. restrs. and SS energy: 7.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -1141.620270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.620270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.412334 (E_RNA) where: Base-Base interactions energy: -782.189 where: short stacking energy: -337.748 Base-Backbone interact. energy: -1.701 local terms energy: -358.522450 where: bonds (distance) C4'-P energy: -69.516 bonds (distance) P-C4' energy: -68.827 flat angles C4'-P-C4' energy: -71.191 flat angles P-C4'-P energy: -55.279 tors. eta vs tors. theta energy: -93.710 Dist. restrs. and SS energy: 0.792 (S_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: 64 Temperature: 1.250000 Total energy: -1069.408038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.408038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.416673 (E_RNA) where: Base-Base interactions energy: -741.149 where: short stacking energy: -308.740 Base-Backbone interact. energy: -1.278 local terms energy: -327.989410 where: bonds (distance) C4'-P energy: -55.572 bonds (distance) P-C4' energy: -60.937 flat angles C4'-P-C4' energy: -80.730 flat angles P-C4'-P energy: -42.715 tors. eta vs tors. theta energy: -88.035 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -1039.916823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.916823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.442729 (E_RNA) where: Base-Base interactions energy: -736.677 where: short stacking energy: -307.033 Base-Backbone interact. energy: -1.067 local terms energy: -302.698783 where: bonds (distance) C4'-P energy: -61.409 bonds (distance) P-C4' energy: -52.794 flat angles C4'-P-C4' energy: -70.084 flat angles P-C4'-P energy: -41.848 tors. eta vs tors. theta energy: -76.563 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -1000.292964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.292964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.981652 (E_RNA) where: Base-Base interactions energy: -679.653 where: short stacking energy: -273.946 Base-Backbone interact. energy: -0.649 local terms energy: -321.679761 where: bonds (distance) C4'-P energy: -69.571 bonds (distance) P-C4' energy: -62.424 flat angles C4'-P-C4' energy: -72.393 flat angles P-C4'-P energy: -49.197 tors. eta vs tors. theta energy: -68.095 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1369.784183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.784183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.143035 (E_RNA) where: Base-Base interactions energy: -942.705 where: short stacking energy: -421.877 Base-Backbone interact. energy: -1.072 local terms energy: -426.366193 where: bonds (distance) C4'-P energy: -70.331 bonds (distance) P-C4' energy: -79.388 flat angles C4'-P-C4' energy: -88.294 flat angles P-C4'-P energy: -62.104 tors. eta vs tors. theta energy: -126.250 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -1338.013725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.013725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.840257 (E_RNA) where: Base-Base interactions energy: -910.823 where: short stacking energy: -399.668 Base-Backbone interact. energy: -0.453 local terms energy: -427.564523 where: bonds (distance) C4'-P energy: -80.907 bonds (distance) P-C4' energy: -74.173 flat angles C4'-P-C4' energy: -89.439 flat angles P-C4'-P energy: -63.609 tors. eta vs tors. theta energy: -119.437 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -1305.467127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.467127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.590417 (E_RNA) where: Base-Base interactions energy: -893.268 where: short stacking energy: -394.332 Base-Backbone interact. energy: 0.042 local terms energy: -413.364360 where: bonds (distance) C4'-P energy: -70.538 bonds (distance) P-C4' energy: -72.684 flat angles C4'-P-C4' energy: -92.757 flat angles P-C4'-P energy: -59.092 tors. eta vs tors. theta energy: -118.293 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -1238.140368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.140368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.840274 (E_RNA) where: Base-Base interactions energy: -844.532 where: short stacking energy: -387.117 Base-Backbone interact. energy: -1.602 local terms energy: -392.706908 where: bonds (distance) C4'-P energy: -65.284 bonds (distance) P-C4' energy: -73.849 flat angles C4'-P-C4' energy: -81.153 flat angles P-C4'-P energy: -62.278 tors. eta vs tors. theta energy: -110.143 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -1216.902070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.902070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.529305 (E_RNA) where: Base-Base interactions energy: -860.987 where: short stacking energy: -361.069 Base-Backbone interact. energy: -0.723 local terms energy: -355.819338 where: bonds (distance) C4'-P energy: -55.784 bonds (distance) P-C4' energy: -68.047 flat angles C4'-P-C4' energy: -79.021 flat angles P-C4'-P energy: -52.003 tors. eta vs tors. theta energy: -100.964 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -1166.768536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.768536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.211168 (E_RNA) where: Base-Base interactions energy: -813.257 where: short stacking energy: -337.315 Base-Backbone interact. energy: -0.817 local terms energy: -354.136402 where: bonds (distance) C4'-P energy: -77.026 bonds (distance) P-C4' energy: -57.004 flat angles C4'-P-C4' energy: -77.771 flat angles P-C4'-P energy: -53.514 tors. eta vs tors. theta energy: -88.820 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -1109.793956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.793956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.965619 (E_RNA) where: Base-Base interactions energy: -767.703 where: short stacking energy: -330.269 Base-Backbone interact. energy: -0.765 local terms energy: -350.497031 where: bonds (distance) C4'-P energy: -62.425 bonds (distance) P-C4' energy: -70.649 flat angles C4'-P-C4' energy: -68.522 flat angles P-C4'-P energy: -47.103 tors. eta vs tors. theta energy: -101.797 Dist. restrs. and SS energy: 9.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -1101.264196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.264196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.132643 (E_RNA) where: Base-Base interactions energy: -769.978 where: short stacking energy: -313.661 Base-Backbone interact. energy: -0.099 local terms energy: -332.055853 where: bonds (distance) C4'-P energy: -58.886 bonds (distance) P-C4' energy: -57.377 flat angles C4'-P-C4' energy: -75.204 flat angles P-C4'-P energy: -53.900 tors. eta vs tors. theta energy: -86.689 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -1042.041810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.041810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.354578 (E_RNA) where: Base-Base interactions energy: -719.347 where: short stacking energy: -302.553 Base-Backbone interact. energy: -0.267 local terms energy: -323.740216 where: bonds (distance) C4'-P energy: -66.586 bonds (distance) P-C4' energy: -55.160 flat angles C4'-P-C4' energy: -72.124 flat angles P-C4'-P energy: -51.965 tors. eta vs tors. theta energy: -77.905 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -1001.757801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.757801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.675462 (E_RNA) where: Base-Base interactions energy: -703.286 where: short stacking energy: -289.598 Base-Backbone interact. energy: -1.005 local terms energy: -299.385098 where: bonds (distance) C4'-P energy: -55.255 bonds (distance) P-C4' energy: -67.754 flat angles C4'-P-C4' energy: -63.063 flat angles P-C4'-P energy: -36.965 tors. eta vs tors. theta energy: -76.349 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1358.107784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.107784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.680471 (E_RNA) where: Base-Base interactions energy: -942.758 where: short stacking energy: -408.994 Base-Backbone interact. energy: 3.141 local terms energy: -419.063947 where: bonds (distance) C4'-P energy: -76.627 bonds (distance) P-C4' energy: -75.137 flat angles C4'-P-C4' energy: -88.731 flat angles P-C4'-P energy: -59.907 tors. eta vs tors. theta energy: -118.662 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -1346.621879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.621879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.488723 (E_RNA) where: Base-Base interactions energy: -939.361 where: short stacking energy: -427.452 Base-Backbone interact. energy: -1.552 local terms energy: -406.576176 where: bonds (distance) C4'-P energy: -53.391 bonds (distance) P-C4' energy: -81.759 flat angles C4'-P-C4' energy: -85.106 flat angles P-C4'-P energy: -54.925 tors. eta vs tors. theta energy: -131.396 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -1281.777045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.777045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.898280 (E_RNA) where: Base-Base interactions energy: -884.057 where: short stacking energy: -401.056 Base-Backbone interact. energy: -0.139 local terms energy: -398.702426 where: bonds (distance) C4'-P energy: -61.513 bonds (distance) P-C4' energy: -73.266 flat angles C4'-P-C4' energy: -91.650 flat angles P-C4'-P energy: -59.094 tors. eta vs tors. theta energy: -113.181 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -1242.069057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.069057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.811507 (E_RNA) where: Base-Base interactions energy: -850.995 where: short stacking energy: -359.964 Base-Backbone interact. energy: -2.649 local terms energy: -389.166996 where: bonds (distance) C4'-P energy: -76.615 bonds (distance) P-C4' energy: -72.269 flat angles C4'-P-C4' energy: -81.717 flat angles P-C4'-P energy: -57.841 tors. eta vs tors. theta energy: -100.724 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -1199.839021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.839021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.543878 (E_RNA) where: Base-Base interactions energy: -828.009 where: short stacking energy: -369.600 Base-Backbone interact. energy: -0.260 local terms energy: -372.275012 where: bonds (distance) C4'-P energy: -78.114 bonds (distance) P-C4' energy: -58.931 flat angles C4'-P-C4' energy: -79.845 flat angles P-C4'-P energy: -56.148 tors. eta vs tors. theta energy: -99.237 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -1187.226997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.226997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.253278 (E_RNA) where: Base-Base interactions energy: -819.826 where: short stacking energy: -336.021 Base-Backbone interact. energy: -0.903 local terms energy: -367.524133 where: bonds (distance) C4'-P energy: -74.003 bonds (distance) P-C4' energy: -58.007 flat angles C4'-P-C4' energy: -82.554 flat angles P-C4'-P energy: -47.668 tors. eta vs tors. theta energy: -105.292 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -1099.699926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.699926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.868536 (E_RNA) where: Base-Base interactions energy: -766.555 where: short stacking energy: -327.146 Base-Backbone interact. energy: -0.795 local terms energy: -333.517754 where: bonds (distance) C4'-P energy: -63.086 bonds (distance) P-C4' energy: -67.940 flat angles C4'-P-C4' energy: -62.988 flat angles P-C4'-P energy: -53.514 tors. eta vs tors. theta energy: -85.990 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -1074.908036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.908036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.930807 (E_RNA) where: Base-Base interactions energy: -741.074 where: short stacking energy: -327.871 Base-Backbone interact. energy: -1.261 local terms energy: -340.595370 where: bonds (distance) C4'-P energy: -54.229 bonds (distance) P-C4' energy: -67.857 flat angles C4'-P-C4' energy: -79.803 flat angles P-C4'-P energy: -43.616 tors. eta vs tors. theta energy: -95.090 Dist. restrs. and SS energy: 8.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -1026.713222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.713222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.309525 (E_RNA) where: Base-Base interactions energy: -712.411 where: short stacking energy: -298.752 Base-Backbone interact. energy: 0.125 local terms energy: -315.022791 where: bonds (distance) C4'-P energy: -57.253 bonds (distance) P-C4' energy: -64.857 flat angles C4'-P-C4' energy: -61.988 flat angles P-C4'-P energy: -51.017 tors. eta vs tors. theta energy: -79.908 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -976.563028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.563028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.820962 (E_RNA) where: Base-Base interactions energy: -677.442 where: short stacking energy: -253.108 Base-Backbone interact. energy: -0.148 local terms energy: -300.231201 where: bonds (distance) C4'-P energy: -56.527 bonds (distance) P-C4' energy: -62.460 flat angles C4'-P-C4' energy: -63.759 flat angles P-C4'-P energy: -44.424 tors. eta vs tors. theta energy: -73.061 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -1362.270940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.270940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.743184 (E_RNA) where: Base-Base interactions energy: -932.306 where: short stacking energy: -421.676 Base-Backbone interact. energy: 1.554 local terms energy: -431.991171 where: bonds (distance) C4'-P energy: -72.864 bonds (distance) P-C4' energy: -80.568 flat angles C4'-P-C4' energy: -86.723 flat angles P-C4'-P energy: -61.515 tors. eta vs tors. theta energy: -130.320 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -1350.881892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.881892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.080871 (E_RNA) where: Base-Base interactions energy: -932.896 where: short stacking energy: -418.655 Base-Backbone interact. energy: -0.895 local terms energy: -417.290305 where: bonds (distance) C4'-P energy: -57.465 bonds (distance) P-C4' energy: -72.869 flat angles C4'-P-C4' energy: -95.735 flat angles P-C4'-P energy: -60.141 tors. eta vs tors. theta energy: -131.081 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -1270.149553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.149553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.306029 (E_RNA) where: Base-Base interactions energy: -893.338 where: short stacking energy: -385.775 Base-Backbone interact. energy: 1.798 local terms energy: -378.766790 where: bonds (distance) C4'-P energy: -66.841 bonds (distance) P-C4' energy: -63.902 flat angles C4'-P-C4' energy: -83.257 flat angles P-C4'-P energy: -55.197 tors. eta vs tors. theta energy: -109.569 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -1251.398786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.398786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.514592 (E_RNA) where: Base-Base interactions energy: -857.013 where: short stacking energy: -373.112 Base-Backbone interact. energy: 0.157 local terms energy: -395.658825 where: bonds (distance) C4'-P energy: -65.893 bonds (distance) P-C4' energy: -74.729 flat angles C4'-P-C4' energy: -83.067 flat angles P-C4'-P energy: -61.351 tors. eta vs tors. theta energy: -110.619 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -1210.169855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.169855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.789962 (E_RNA) where: Base-Base interactions energy: -850.644 where: short stacking energy: -376.066 Base-Backbone interact. energy: -0.774 local terms energy: -359.371127 where: bonds (distance) C4'-P energy: -62.785 bonds (distance) P-C4' energy: -63.551 flat angles C4'-P-C4' energy: -72.686 flat angles P-C4'-P energy: -57.843 tors. eta vs tors. theta energy: -102.506 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -1126.547885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.547885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.526270 (E_RNA) where: Base-Base interactions energy: -784.647 where: short stacking energy: -314.353 Base-Backbone interact. energy: -0.148 local terms energy: -342.730925 where: bonds (distance) C4'-P energy: -66.635 bonds (distance) P-C4' energy: -60.454 flat angles C4'-P-C4' energy: -80.252 flat angles P-C4'-P energy: -46.657 tors. eta vs tors. theta energy: -88.732 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -1099.664007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.664007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.434984 (E_RNA) where: Base-Base interactions energy: -758.699 where: short stacking energy: -311.734 Base-Backbone interact. energy: -1.168 local terms energy: -340.568172 where: bonds (distance) C4'-P energy: -64.021 bonds (distance) P-C4' energy: -64.155 flat angles C4'-P-C4' energy: -77.891 flat angles P-C4'-P energy: -50.613 tors. eta vs tors. theta energy: -83.888 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -1057.985051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.985051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.547387 (E_RNA) where: Base-Base interactions energy: -745.550 where: short stacking energy: -303.542 Base-Backbone interact. energy: 0.268 local terms energy: -313.265833 where: bonds (distance) C4'-P energy: -66.665 bonds (distance) P-C4' energy: -56.913 flat angles C4'-P-C4' energy: -69.523 flat angles P-C4'-P energy: -34.461 tors. eta vs tors. theta energy: -85.704 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -1025.808455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.808455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.330544 (E_RNA) where: Base-Base interactions energy: -691.352 where: short stacking energy: -282.471 Base-Backbone interact. energy: -1.619 local terms energy: -340.359773 where: bonds (distance) C4'-P energy: -70.256 bonds (distance) P-C4' energy: -56.117 flat angles C4'-P-C4' energy: -71.996 flat angles P-C4'-P energy: -52.204 tors. eta vs tors. theta energy: -89.786 Dist. restrs. and SS energy: 7.522 (S_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: 67 Temperature: 1.350000 Total energy: -965.572852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.572852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.259348 (E_RNA) where: Base-Base interactions energy: -685.385 where: short stacking energy: -274.978 Base-Backbone interact. energy: -1.739 local terms energy: -288.135425 where: bonds (distance) C4'-P energy: -53.292 bonds (distance) P-C4' energy: -53.069 flat angles C4'-P-C4' energy: -68.090 flat angles P-C4'-P energy: -45.320 tors. eta vs tors. theta energy: -68.365 Dist. restrs. and SS energy: 9.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1356.150690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.150690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.517760 (E_RNA) where: Base-Base interactions energy: -940.811 where: short stacking energy: -432.133 Base-Backbone interact. energy: -2.260 local terms energy: -413.446369 where: bonds (distance) C4'-P energy: -77.137 bonds (distance) P-C4' energy: -69.494 flat angles C4'-P-C4' energy: -83.641 flat angles P-C4'-P energy: -51.591 tors. eta vs tors. theta energy: -131.584 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -1306.697219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.697219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.356543 (E_RNA) where: Base-Base interactions energy: -885.101 where: short stacking energy: -409.944 Base-Backbone interact. energy: -0.395 local terms energy: -421.860413 where: bonds (distance) C4'-P energy: -81.802 bonds (distance) P-C4' energy: -77.777 flat angles C4'-P-C4' energy: -89.421 flat angles P-C4'-P energy: -55.933 tors. eta vs tors. theta energy: -116.928 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -1280.834457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.834457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.259616 (E_RNA) where: Base-Base interactions energy: -877.063 where: short stacking energy: -374.081 Base-Backbone interact. energy: -0.103 local terms energy: -404.092969 where: bonds (distance) C4'-P energy: -84.760 bonds (distance) P-C4' energy: -72.975 flat angles C4'-P-C4' energy: -80.873 flat angles P-C4'-P energy: -61.075 tors. eta vs tors. theta energy: -104.410 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -1249.710493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.710493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.453742 (E_RNA) where: Base-Base interactions energy: -842.429 where: short stacking energy: -364.276 Base-Backbone interact. energy: -1.685 local terms energy: -406.339377 where: bonds (distance) C4'-P energy: -73.633 bonds (distance) P-C4' energy: -77.606 flat angles C4'-P-C4' energy: -89.468 flat angles P-C4'-P energy: -56.144 tors. eta vs tors. theta energy: -109.488 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -1193.166535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.166535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.728148 (E_RNA) where: Base-Base interactions energy: -834.422 where: short stacking energy: -363.376 Base-Backbone interact. energy: 1.449 local terms energy: -360.755321 where: bonds (distance) C4'-P energy: -63.753 bonds (distance) P-C4' energy: -64.595 flat angles C4'-P-C4' energy: -78.617 flat angles P-C4'-P energy: -53.629 tors. eta vs tors. theta energy: -100.162 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -1136.361233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.361233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.370469 (E_RNA) where: Base-Base interactions energy: -791.684 where: short stacking energy: -331.395 Base-Backbone interact. energy: -0.863 local terms energy: -344.824200 where: bonds (distance) C4'-P energy: -61.456 bonds (distance) P-C4' energy: -68.268 flat angles C4'-P-C4' energy: -74.325 flat angles P-C4'-P energy: -51.965 tors. eta vs tors. theta energy: -88.811 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -1101.280601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.280601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.869834 (E_RNA) where: Base-Base interactions energy: -774.641 where: short stacking energy: -340.124 Base-Backbone interact. energy: -0.477 local terms energy: -326.751867 where: bonds (distance) C4'-P energy: -64.300 bonds (distance) P-C4' energy: -59.114 flat angles C4'-P-C4' energy: -68.649 flat angles P-C4'-P energy: -47.415 tors. eta vs tors. theta energy: -87.274 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -1078.483218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.483218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.530734 (E_RNA) where: Base-Base interactions energy: -753.270 where: short stacking energy: -306.596 Base-Backbone interact. energy: 0.103 local terms energy: -327.364608 where: bonds (distance) C4'-P energy: -61.584 bonds (distance) P-C4' energy: -60.380 flat angles C4'-P-C4' energy: -77.078 flat angles P-C4'-P energy: -45.489 tors. eta vs tors. theta energy: -82.834 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -991.877952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.877952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.922087 (E_RNA) where: Base-Base interactions energy: -716.473 where: short stacking energy: -296.687 Base-Backbone interact. energy: -1.607 local terms energy: -277.841952 where: bonds (distance) C4'-P energy: -57.644 bonds (distance) P-C4' energy: -49.204 flat angles C4'-P-C4' energy: -70.322 flat angles P-C4'-P energy: -28.202 tors. eta vs tors. theta energy: -72.471 Dist. restrs. and SS energy: 4.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -1021.440618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.440618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.984290 (E_RNA) where: Base-Base interactions energy: -708.319 where: short stacking energy: -283.567 Base-Backbone interact. energy: -0.844 local terms energy: -320.821273 where: bonds (distance) C4'-P energy: -59.015 bonds (distance) P-C4' energy: -64.017 flat angles C4'-P-C4' energy: -69.574 flat angles P-C4'-P energy: -48.511 tors. eta vs tors. theta energy: -79.705 Dist. restrs. and SS energy: 8.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -1373.757823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.757823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.447656 (E_RNA) where: Base-Base interactions energy: -959.538 where: short stacking energy: -418.305 Base-Backbone interact. energy: -1.681 local terms energy: -413.228600 where: bonds (distance) C4'-P energy: -74.970 bonds (distance) P-C4' energy: -60.829 flat angles C4'-P-C4' energy: -86.816 flat angles P-C4'-P energy: -64.997 tors. eta vs tors. theta energy: -125.616 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -1329.889227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.889227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.091035 (E_RNA) where: Base-Base interactions energy: -911.666 where: short stacking energy: -403.751 Base-Backbone interact. energy: -0.168 local terms energy: -418.257243 where: bonds (distance) C4'-P energy: -77.080 bonds (distance) P-C4' energy: -65.134 flat angles C4'-P-C4' energy: -89.621 flat angles P-C4'-P energy: -61.028 tors. eta vs tors. theta energy: -125.393 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -1281.752301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.752301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.659775 (E_RNA) where: Base-Base interactions energy: -868.977 where: short stacking energy: -367.482 Base-Backbone interact. energy: -0.804 local terms energy: -412.878427 where: bonds (distance) C4'-P energy: -79.280 bonds (distance) P-C4' energy: -76.781 flat angles C4'-P-C4' energy: -79.211 flat angles P-C4'-P energy: -69.725 tors. eta vs tors. theta energy: -107.881 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -1234.413943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.413943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.767635 (E_RNA) where: Base-Base interactions energy: -842.024 where: short stacking energy: -367.001 Base-Backbone interact. energy: -0.723 local terms energy: -392.020044 where: bonds (distance) C4'-P energy: -75.185 bonds (distance) P-C4' energy: -69.633 flat angles C4'-P-C4' energy: -80.477 flat angles P-C4'-P energy: -55.969 tors. eta vs tors. theta energy: -110.756 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -1169.317528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.317528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.192822 (E_RNA) where: Base-Base interactions energy: -816.376 where: short stacking energy: -356.059 Base-Backbone interact. energy: -0.923 local terms energy: -352.893965 where: bonds (distance) C4'-P energy: -53.180 bonds (distance) P-C4' energy: -72.449 flat angles C4'-P-C4' energy: -72.221 flat angles P-C4'-P energy: -57.678 tors. eta vs tors. theta energy: -97.366 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -1115.674125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.674125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.237364 (E_RNA) where: Base-Base interactions energy: -761.508 where: short stacking energy: -325.351 Base-Backbone interact. energy: 0.432 local terms energy: -355.160878 where: bonds (distance) C4'-P energy: -72.819 bonds (distance) P-C4' energy: -65.183 flat angles C4'-P-C4' energy: -75.529 flat angles P-C4'-P energy: -44.692 tors. eta vs tors. theta energy: -96.938 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -1137.105666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.105666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.080855 (E_RNA) where: Base-Base interactions energy: -783.044 where: short stacking energy: -335.410 Base-Backbone interact. energy: -2.752 local terms energy: -352.285135 where: bonds (distance) C4'-P energy: -58.072 bonds (distance) P-C4' energy: -65.781 flat angles C4'-P-C4' energy: -82.787 flat angles P-C4'-P energy: -50.458 tors. eta vs tors. theta energy: -95.187 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -1084.559940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.559940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.530604 (E_RNA) where: Base-Base interactions energy: -765.653 where: short stacking energy: -314.629 Base-Backbone interact. energy: 0.499 local terms energy: -320.376377 where: bonds (distance) C4'-P energy: -49.671 bonds (distance) P-C4' energy: -70.718 flat angles C4'-P-C4' energy: -69.313 flat angles P-C4'-P energy: -47.235 tors. eta vs tors. theta energy: -83.440 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -1020.832281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.832281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.587855 (E_RNA) where: Base-Base interactions energy: -729.404 where: short stacking energy: -304.215 Base-Backbone interact. energy: -1.407 local terms energy: -291.776463 where: bonds (distance) C4'-P energy: -53.914 bonds (distance) P-C4' energy: -53.600 flat angles C4'-P-C4' energy: -61.785 flat angles P-C4'-P energy: -45.218 tors. eta vs tors. theta energy: -77.259 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -1002.865427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.865427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.392031 (E_RNA) where: Base-Base interactions energy: -686.170 where: short stacking energy: -281.655 Base-Backbone interact. energy: 1.852 local terms energy: -320.073858 where: bonds (distance) C4'-P energy: -62.234 bonds (distance) P-C4' energy: -63.999 flat angles C4'-P-C4' energy: -74.249 flat angles P-C4'-P energy: -48.299 tors. eta vs tors. theta energy: -71.293 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1357.738084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.738084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.226906 (E_RNA) where: Base-Base interactions energy: -915.082 where: short stacking energy: -422.669 Base-Backbone interact. energy: -1.762 local terms energy: -441.382754 where: bonds (distance) C4'-P energy: -83.008 bonds (distance) P-C4' energy: -74.634 flat angles C4'-P-C4' energy: -88.713 flat angles P-C4'-P energy: -63.842 tors. eta vs tors. theta energy: -131.185 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -1347.572255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.572255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.222818 (E_RNA) where: Base-Base interactions energy: -942.817 where: short stacking energy: -411.489 Base-Backbone interact. energy: -1.115 local terms energy: -404.290999 where: bonds (distance) C4'-P energy: -74.893 bonds (distance) P-C4' energy: -58.987 flat angles C4'-P-C4' energy: -90.140 flat angles P-C4'-P energy: -57.049 tors. eta vs tors. theta energy: -123.221 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -1278.970891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.970891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.418935 (E_RNA) where: Base-Base interactions energy: -880.778 where: short stacking energy: -390.750 Base-Backbone interact. energy: -0.666 local terms energy: -397.975128 where: bonds (distance) C4'-P energy: -67.878 bonds (distance) P-C4' energy: -76.470 flat angles C4'-P-C4' energy: -84.364 flat angles P-C4'-P energy: -60.585 tors. eta vs tors. theta energy: -108.678 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -1225.010207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.010207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.367431 (E_RNA) where: Base-Base interactions energy: -839.138 where: short stacking energy: -363.928 Base-Backbone interact. energy: -0.567 local terms energy: -385.662628 where: bonds (distance) C4'-P energy: -70.366 bonds (distance) P-C4' energy: -72.818 flat angles C4'-P-C4' energy: -80.786 flat angles P-C4'-P energy: -61.503 tors. eta vs tors. theta energy: -100.189 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -1188.613939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.613939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.070318 (E_RNA) where: Base-Base interactions energy: -808.040 where: short stacking energy: -339.433 Base-Backbone interact. energy: -0.496 local terms energy: -380.533862 where: bonds (distance) C4'-P energy: -73.975 bonds (distance) P-C4' energy: -73.968 flat angles C4'-P-C4' energy: -76.279 flat angles P-C4'-P energy: -58.487 tors. eta vs tors. theta energy: -97.824 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -1096.672069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.672069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.560424 (E_RNA) where: Base-Base interactions energy: -741.007 where: short stacking energy: -314.529 Base-Backbone interact. energy: -0.451 local terms energy: -356.102282 where: bonds (distance) C4'-P energy: -75.572 bonds (distance) P-C4' energy: -71.358 flat angles C4'-P-C4' energy: -76.582 flat angles P-C4'-P energy: -48.224 tors. eta vs tors. theta energy: -84.366 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -1128.134409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.134409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.159952 (E_RNA) where: Base-Base interactions energy: -778.590 where: short stacking energy: -334.875 Base-Backbone interact. energy: -1.185 local terms energy: -349.385854 where: bonds (distance) C4'-P energy: -57.030 bonds (distance) P-C4' energy: -72.657 flat angles C4'-P-C4' energy: -73.042 flat angles P-C4'-P energy: -50.718 tors. eta vs tors. theta energy: -95.939 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -1085.154812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.154812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.975541 (E_RNA) where: Base-Base interactions energy: -747.827 where: short stacking energy: -312.425 Base-Backbone interact. energy: -1.894 local terms energy: -337.254588 where: bonds (distance) C4'-P energy: -67.579 bonds (distance) P-C4' energy: -66.748 flat angles C4'-P-C4' energy: -74.432 flat angles P-C4'-P energy: -44.623 tors. eta vs tors. theta energy: -83.872 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -1008.925005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.925005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.039355 (E_RNA) where: Base-Base interactions energy: -706.805 where: short stacking energy: -304.215 Base-Backbone interact. energy: 5.110 local terms energy: -310.344213 where: bonds (distance) C4'-P energy: -56.046 bonds (distance) P-C4' energy: -62.704 flat angles C4'-P-C4' energy: -71.844 flat angles P-C4'-P energy: -36.712 tors. eta vs tors. theta energy: -83.038 Dist. restrs. and SS energy: 3.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -1019.703243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.703243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.565151 (E_RNA) where: Base-Base interactions energy: -723.650 where: short stacking energy: -287.995 Base-Backbone interact. energy: -0.416 local terms energy: -296.498741 where: bonds (distance) C4'-P energy: -51.291 bonds (distance) P-C4' energy: -54.895 flat angles C4'-P-C4' energy: -66.064 flat angles P-C4'-P energy: -49.650 tors. eta vs tors. theta energy: -74.597 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -1362.904599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.904599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.150365 (E_RNA) where: Base-Base interactions energy: -931.442 where: short stacking energy: -428.037 Base-Backbone interact. energy: -1.075 local terms energy: -431.632978 where: bonds (distance) C4'-P energy: -80.767 bonds (distance) P-C4' energy: -70.638 flat angles C4'-P-C4' energy: -87.412 flat angles P-C4'-P energy: -63.453 tors. eta vs tors. theta energy: -129.363 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -1347.140141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.140141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.565659 (E_RNA) where: Base-Base interactions energy: -942.603 where: short stacking energy: -417.054 Base-Backbone interact. energy: -0.612 local terms energy: -404.350581 where: bonds (distance) C4'-P energy: -73.443 bonds (distance) P-C4' energy: -69.246 flat angles C4'-P-C4' energy: -85.536 flat angles P-C4'-P energy: -51.878 tors. eta vs tors. theta energy: -124.248 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -1303.267653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.267653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.244147 (E_RNA) where: Base-Base interactions energy: -891.483 where: short stacking energy: -403.453 Base-Backbone interact. energy: -0.699 local terms energy: -412.062190 where: bonds (distance) C4'-P energy: -75.436 bonds (distance) P-C4' energy: -74.829 flat angles C4'-P-C4' energy: -81.304 flat angles P-C4'-P energy: -56.987 tors. eta vs tors. theta energy: -123.507 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -1241.307865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.307865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.042995 (E_RNA) where: Base-Base interactions energy: -844.277 where: short stacking energy: -381.500 Base-Backbone interact. energy: 0.612 local terms energy: -398.377974 where: bonds (distance) C4'-P energy: -74.311 bonds (distance) P-C4' energy: -77.951 flat angles C4'-P-C4' energy: -81.827 flat angles P-C4'-P energy: -46.029 tors. eta vs tors. theta energy: -118.261 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -1184.524483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.524483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.380514 (E_RNA) where: Base-Base interactions energy: -836.662 where: short stacking energy: -357.766 Base-Backbone interact. energy: -0.929 local terms energy: -347.789530 where: bonds (distance) C4'-P energy: -58.111 bonds (distance) P-C4' energy: -63.391 flat angles C4'-P-C4' energy: -76.833 flat angles P-C4'-P energy: -49.696 tors. eta vs tors. theta energy: -99.760 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -1143.618135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.618135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.396653 (E_RNA) where: Base-Base interactions energy: -799.894 where: short stacking energy: -349.317 Base-Backbone interact. energy: 0.365 local terms energy: -344.868015 where: bonds (distance) C4'-P energy: -62.732 bonds (distance) P-C4' energy: -69.419 flat angles C4'-P-C4' energy: -69.063 flat angles P-C4'-P energy: -47.661 tors. eta vs tors. theta energy: -95.993 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -1106.392966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.392966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.138154 (E_RNA) where: Base-Base interactions energy: -778.561 where: short stacking energy: -333.851 Base-Backbone interact. energy: -1.479 local terms energy: -327.097954 where: bonds (distance) C4'-P energy: -50.644 bonds (distance) P-C4' energy: -67.822 flat angles C4'-P-C4' energy: -69.758 flat angles P-C4'-P energy: -48.751 tors. eta vs tors. theta energy: -90.124 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -1098.385136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.385136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.301885 (E_RNA) where: Base-Base interactions energy: -780.998 where: short stacking energy: -329.083 Base-Backbone interact. energy: -0.499 local terms energy: -318.804167 where: bonds (distance) C4'-P energy: -59.059 bonds (distance) P-C4' energy: -64.930 flat angles C4'-P-C4' energy: -66.373 flat angles P-C4'-P energy: -40.850 tors. eta vs tors. theta energy: -87.592 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -1036.432360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.432360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.578961 (E_RNA) where: Base-Base interactions energy: -719.569 where: short stacking energy: -297.675 Base-Backbone interact. energy: -2.375 local terms energy: -315.635202 where: bonds (distance) C4'-P energy: -61.763 bonds (distance) P-C4' energy: -54.282 flat angles C4'-P-C4' energy: -72.031 flat angles P-C4'-P energy: -46.850 tors. eta vs tors. theta energy: -80.710 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -1015.827086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.827086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.353282 (E_RNA) where: Base-Base interactions energy: -716.099 where: short stacking energy: -293.950 Base-Backbone interact. energy: -0.150 local terms energy: -300.104407 where: bonds (distance) C4'-P energy: -61.356 bonds (distance) P-C4' energy: -51.224 flat angles C4'-P-C4' energy: -57.479 flat angles P-C4'-P energy: -49.438 tors. eta vs tors. theta energy: -80.608 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -1378.994643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.994643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.283429 (E_RNA) where: Base-Base interactions energy: -947.544 where: short stacking energy: -440.910 Base-Backbone interact. energy: 1.681 local terms energy: -433.420894 where: bonds (distance) C4'-P energy: -73.840 bonds (distance) P-C4' energy: -77.388 flat angles C4'-P-C4' energy: -93.529 flat angles P-C4'-P energy: -62.641 tors. eta vs tors. theta energy: -126.023 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -1376.980697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.980697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.337224 (E_RNA) where: Base-Base interactions energy: -958.346 where: short stacking energy: -431.649 Base-Backbone interact. energy: -1.204 local terms energy: -417.787583 where: bonds (distance) C4'-P energy: -69.114 bonds (distance) P-C4' energy: -67.913 flat angles C4'-P-C4' energy: -87.015 flat angles P-C4'-P energy: -62.408 tors. eta vs tors. theta energy: -131.338 Dist. restrs. and SS energy: 0.357 (S_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: 72 Temperature: 1.000000 Total energy: -1283.498299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.498299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.106571 (E_RNA) where: Base-Base interactions energy: -879.729 where: short stacking energy: -388.774 Base-Backbone interact. energy: -0.502 local terms energy: -403.876160 where: bonds (distance) C4'-P energy: -66.387 bonds (distance) P-C4' energy: -74.841 flat angles C4'-P-C4' energy: -88.432 flat angles P-C4'-P energy: -60.192 tors. eta vs tors. theta energy: -114.024 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -1223.754507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.754507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.675183 (E_RNA) where: Base-Base interactions energy: -850.217 where: short stacking energy: -366.301 Base-Backbone interact. energy: -0.578 local terms energy: -373.879433 where: bonds (distance) C4'-P energy: -56.754 bonds (distance) P-C4' energy: -78.248 flat angles C4'-P-C4' energy: -76.918 flat angles P-C4'-P energy: -50.854 tors. eta vs tors. theta energy: -111.106 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -1220.357989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.357989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.322823 (E_RNA) where: Base-Base interactions energy: -840.991 where: short stacking energy: -372.082 Base-Backbone interact. energy: -1.000 local terms energy: -379.331729 where: bonds (distance) C4'-P energy: -73.133 bonds (distance) P-C4' energy: -60.422 flat angles C4'-P-C4' energy: -74.981 flat angles P-C4'-P energy: -54.930 tors. eta vs tors. theta energy: -115.865 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -1109.981569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.981569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.813480 (E_RNA) where: Base-Base interactions energy: -764.771 where: short stacking energy: -311.632 Base-Backbone interact. energy: -1.958 local terms energy: -344.083947 where: bonds (distance) C4'-P energy: -66.780 bonds (distance) P-C4' energy: -58.671 flat angles C4'-P-C4' energy: -84.094 flat angles P-C4'-P energy: -49.825 tors. eta vs tors. theta energy: -84.714 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -1137.356810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.356810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.120459 (E_RNA) where: Base-Base interactions energy: -786.620 where: short stacking energy: -339.129 Base-Backbone interact. energy: 2.979 local terms energy: -354.479910 where: bonds (distance) C4'-P energy: -67.159 bonds (distance) P-C4' energy: -64.820 flat angles C4'-P-C4' energy: -78.601 flat angles P-C4'-P energy: -50.038 tors. eta vs tors. theta energy: -93.862 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -1088.885098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.885098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.206030 (E_RNA) where: Base-Base interactions energy: -769.057 where: short stacking energy: -319.659 Base-Backbone interact. energy: -1.558 local terms energy: -318.590761 where: bonds (distance) C4'-P energy: -52.345 bonds (distance) P-C4' energy: -61.229 flat angles C4'-P-C4' energy: -75.372 flat angles P-C4'-P energy: -53.909 tors. eta vs tors. theta energy: -75.735 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -1033.888104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.888104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.286359 (E_RNA) where: Base-Base interactions energy: -723.261 where: short stacking energy: -289.924 Base-Backbone interact. energy: -0.790 local terms energy: -311.235485 where: bonds (distance) C4'-P energy: -68.380 bonds (distance) P-C4' energy: -65.976 flat angles C4'-P-C4' energy: -53.361 flat angles P-C4'-P energy: -54.116 tors. eta vs tors. theta energy: -69.403 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -1013.489037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.489037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.631959 (E_RNA) where: Base-Base interactions energy: -682.704 where: short stacking energy: -279.760 Base-Backbone interact. energy: 1.463 local terms energy: -334.390444 where: bonds (distance) C4'-P energy: -65.487 bonds (distance) P-C4' energy: -67.378 flat angles C4'-P-C4' energy: -79.308 flat angles P-C4'-P energy: -40.588 tors. eta vs tors. theta energy: -81.629 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1380.463231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.463231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.795851 (E_RNA) where: Base-Base interactions energy: -933.367 where: short stacking energy: -434.642 Base-Backbone interact. energy: -2.319 local terms energy: -445.110313 where: bonds (distance) C4'-P energy: -75.532 bonds (distance) P-C4' energy: -80.459 flat angles C4'-P-C4' energy: -90.373 flat angles P-C4'-P energy: -67.625 tors. eta vs tors. theta energy: -131.121 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -1340.374185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.374185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.116691 (E_RNA) where: Base-Base interactions energy: -926.660 where: short stacking energy: -413.337 Base-Backbone interact. energy: -0.721 local terms energy: -413.735377 where: bonds (distance) C4'-P energy: -75.501 bonds (distance) P-C4' energy: -70.377 flat angles C4'-P-C4' energy: -83.513 flat angles P-C4'-P energy: -55.078 tors. eta vs tors. theta energy: -129.266 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -1278.453010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.453010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.283606 (E_RNA) where: Base-Base interactions energy: -873.232 where: short stacking energy: -359.365 Base-Backbone interact. energy: -0.525 local terms energy: -405.527133 where: bonds (distance) C4'-P energy: -71.442 bonds (distance) P-C4' energy: -79.489 flat angles C4'-P-C4' energy: -86.929 flat angles P-C4'-P energy: -57.101 tors. eta vs tors. theta energy: -110.566 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -1249.264953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.264953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.670682 (E_RNA) where: Base-Base interactions energy: -862.551 where: short stacking energy: -374.619 Base-Backbone interact. energy: -1.287 local terms energy: -385.833077 where: bonds (distance) C4'-P energy: -57.278 bonds (distance) P-C4' energy: -72.149 flat angles C4'-P-C4' energy: -83.676 flat angles P-C4'-P energy: -62.087 tors. eta vs tors. theta energy: -110.643 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -1154.278537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.278537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.285645 (E_RNA) where: Base-Base interactions energy: -807.408 where: short stacking energy: -343.048 Base-Backbone interact. energy: -0.935 local terms energy: -346.943191 where: bonds (distance) C4'-P energy: -59.534 bonds (distance) P-C4' energy: -73.056 flat angles C4'-P-C4' energy: -72.055 flat angles P-C4'-P energy: -45.702 tors. eta vs tors. theta energy: -96.595 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -1150.107221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.107221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.801695 (E_RNA) where: Base-Base interactions energy: -788.034 where: short stacking energy: -353.434 Base-Backbone interact. energy: -0.649 local terms energy: -362.118680 where: bonds (distance) C4'-P energy: -61.488 bonds (distance) P-C4' energy: -73.350 flat angles C4'-P-C4' energy: -72.580 flat angles P-C4'-P energy: -55.939 tors. eta vs tors. theta energy: -98.761 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -1110.596322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.596322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.385401 (E_RNA) where: Base-Base interactions energy: -778.327 where: short stacking energy: -333.559 Base-Backbone interact. energy: -0.701 local terms energy: -332.357078 where: bonds (distance) C4'-P energy: -58.162 bonds (distance) P-C4' energy: -65.493 flat angles C4'-P-C4' energy: -59.578 flat angles P-C4'-P energy: -53.274 tors. eta vs tors. theta energy: -95.851 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -1091.098183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.098183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.867093 (E_RNA) where: Base-Base interactions energy: -754.393 where: short stacking energy: -316.409 Base-Backbone interact. energy: 0.242 local terms energy: -337.715445 where: bonds (distance) C4'-P energy: -70.601 bonds (distance) P-C4' energy: -59.808 flat angles C4'-P-C4' energy: -73.064 flat angles P-C4'-P energy: -44.946 tors. eta vs tors. theta energy: -89.296 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -1043.208300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.208300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.654391 (E_RNA) where: Base-Base interactions energy: -710.166 where: short stacking energy: -283.746 Base-Backbone interact. energy: 2.678 local terms energy: -336.166323 where: bonds (distance) C4'-P energy: -58.907 bonds (distance) P-C4' energy: -78.762 flat angles C4'-P-C4' energy: -73.920 flat angles P-C4'-P energy: -53.673 tors. eta vs tors. theta energy: -70.904 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -1017.849034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.849034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.038344 (E_RNA) where: Base-Base interactions energy: -703.455 where: short stacking energy: -295.760 Base-Backbone interact. energy: -1.549 local terms energy: -315.034623 where: bonds (distance) C4'-P energy: -55.473 bonds (distance) P-C4' energy: -59.887 flat angles C4'-P-C4' energy: -72.487 flat angles P-C4'-P energy: -51.182 tors. eta vs tors. theta energy: -76.006 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1381.416046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.416046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.396740 (E_RNA) where: Base-Base interactions energy: -929.528 where: short stacking energy: -428.723 Base-Backbone interact. energy: -1.508 local terms energy: -451.360474 where: bonds (distance) C4'-P energy: -81.256 bonds (distance) P-C4' energy: -78.807 flat angles C4'-P-C4' energy: -86.028 flat angles P-C4'-P energy: -73.618 tors. eta vs tors. theta energy: -131.652 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -1327.997387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.997387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.338423 (E_RNA) where: Base-Base interactions energy: -918.768 where: short stacking energy: -423.478 Base-Backbone interact. energy: -0.649 local terms energy: -408.920779 where: bonds (distance) C4'-P energy: -67.492 bonds (distance) P-C4' energy: -69.247 flat angles C4'-P-C4' energy: -82.306 flat angles P-C4'-P energy: -71.252 tors. eta vs tors. theta energy: -118.624 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -1289.053591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.053591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.755964 (E_RNA) where: Base-Base interactions energy: -893.820 where: short stacking energy: -384.590 Base-Backbone interact. energy: -0.562 local terms energy: -396.374148 where: bonds (distance) C4'-P energy: -63.746 bonds (distance) P-C4' energy: -70.311 flat angles C4'-P-C4' energy: -84.996 flat angles P-C4'-P energy: -66.794 tors. eta vs tors. theta energy: -110.528 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -1246.366826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.366826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.770593 (E_RNA) where: Base-Base interactions energy: -860.561 where: short stacking energy: -396.873 Base-Backbone interact. energy: -1.657 local terms energy: -384.552279 where: bonds (distance) C4'-P energy: -52.526 bonds (distance) P-C4' energy: -73.065 flat angles C4'-P-C4' energy: -82.966 flat angles P-C4'-P energy: -55.245 tors. eta vs tors. theta energy: -120.751 Dist. restrs. and SS energy: 0.404 (S_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: 74 Temperature: 1.100000 Total energy: -1172.759717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.759717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.532772 (E_RNA) where: Base-Base interactions energy: -824.662 where: short stacking energy: -346.544 Base-Backbone interact. energy: 0.013 local terms energy: -348.883741 where: bonds (distance) C4'-P energy: -56.884 bonds (distance) P-C4' energy: -72.735 flat angles C4'-P-C4' energy: -75.240 flat angles P-C4'-P energy: -51.797 tors. eta vs tors. theta energy: -92.228 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -1146.079826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.079826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.932506 (E_RNA) where: Base-Base interactions energy: -792.159 where: short stacking energy: -308.936 Base-Backbone interact. energy: 1.184 local terms energy: -355.957617 where: bonds (distance) C4'-P energy: -70.513 bonds (distance) P-C4' energy: -71.769 flat angles C4'-P-C4' energy: -76.348 flat angles P-C4'-P energy: -53.524 tors. eta vs tors. theta energy: -83.804 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -1120.711250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.711250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.743973 (E_RNA) where: Base-Base interactions energy: -769.956 where: short stacking energy: -335.145 Base-Backbone interact. energy: -0.449 local terms energy: -351.338992 where: bonds (distance) C4'-P energy: -67.564 bonds (distance) P-C4' energy: -78.225 flat angles C4'-P-C4' energy: -72.579 flat angles P-C4'-P energy: -45.177 tors. eta vs tors. theta energy: -87.793 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -1092.339226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.339226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.029704 (E_RNA) where: Base-Base interactions energy: -764.675 where: short stacking energy: -321.646 Base-Backbone interact. energy: 1.342 local terms energy: -329.696293 where: bonds (distance) C4'-P energy: -67.515 bonds (distance) P-C4' energy: -68.910 flat angles C4'-P-C4' energy: -61.515 flat angles P-C4'-P energy: -50.512 tors. eta vs tors. theta energy: -81.245 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -1045.889014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.889014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.778895 (E_RNA) where: Base-Base interactions energy: -745.958 where: short stacking energy: -326.047 Base-Backbone interact. energy: 0.739 local terms energy: -301.559994 where: bonds (distance) C4'-P energy: -63.674 bonds (distance) P-C4' energy: -53.300 flat angles C4'-P-C4' energy: -69.028 flat angles P-C4'-P energy: -38.418 tors. eta vs tors. theta energy: -77.140 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -1008.904732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.904732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.919081 (E_RNA) where: Base-Base interactions energy: -682.501 where: short stacking energy: -280.461 Base-Backbone interact. energy: 2.009 local terms energy: -329.427726 where: bonds (distance) C4'-P energy: -66.668 bonds (distance) P-C4' energy: -78.523 flat angles C4'-P-C4' energy: -68.366 flat angles P-C4'-P energy: -46.071 tors. eta vs tors. theta energy: -69.800 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1387.867546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.867546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.206454 (E_RNA) where: Base-Base interactions energy: -954.266 where: short stacking energy: -428.954 Base-Backbone interact. energy: -3.922 local terms energy: -431.018176 where: bonds (distance) C4'-P energy: -72.593 bonds (distance) P-C4' energy: -66.351 flat angles C4'-P-C4' energy: -91.681 flat angles P-C4'-P energy: -69.689 tors. eta vs tors. theta energy: -130.704 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -1339.188981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.188981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.634708 (E_RNA) where: Base-Base interactions energy: -920.835 where: short stacking energy: -407.874 Base-Backbone interact. energy: -1.215 local terms energy: -417.584213 where: bonds (distance) C4'-P energy: -71.574 bonds (distance) P-C4' energy: -75.911 flat angles C4'-P-C4' energy: -84.545 flat angles P-C4'-P energy: -58.411 tors. eta vs tors. theta energy: -127.143 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -1302.896743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.896743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.608616 (E_RNA) where: Base-Base interactions energy: -895.549 where: short stacking energy: -393.330 Base-Backbone interact. energy: -1.276 local terms energy: -406.783923 where: bonds (distance) C4'-P energy: -67.641 bonds (distance) P-C4' energy: -74.138 flat angles C4'-P-C4' energy: -87.971 flat angles P-C4'-P energy: -61.271 tors. eta vs tors. theta energy: -115.763 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -1225.502735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.502735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.835912 (E_RNA) where: Base-Base interactions energy: -856.669 where: short stacking energy: -363.577 Base-Backbone interact. energy: 1.168 local terms energy: -371.334616 where: bonds (distance) C4'-P energy: -64.087 bonds (distance) P-C4' energy: -71.035 flat angles C4'-P-C4' energy: -79.281 flat angles P-C4'-P energy: -55.498 tors. eta vs tors. theta energy: -101.434 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -1174.582607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.582607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.102507 (E_RNA) where: Base-Base interactions energy: -808.728 where: short stacking energy: -353.095 Base-Backbone interact. energy: -0.646 local terms energy: -365.728472 where: bonds (distance) C4'-P energy: -69.845 bonds (distance) P-C4' energy: -62.576 flat angles C4'-P-C4' energy: -78.146 flat angles P-C4'-P energy: -56.926 tors. eta vs tors. theta energy: -98.235 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -1160.815876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.815876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.311069 (E_RNA) where: Base-Base interactions energy: -806.289 where: short stacking energy: -342.353 Base-Backbone interact. energy: -0.851 local terms energy: -354.170862 where: bonds (distance) C4'-P energy: -68.254 bonds (distance) P-C4' energy: -67.861 flat angles C4'-P-C4' energy: -76.690 flat angles P-C4'-P energy: -49.384 tors. eta vs tors. theta energy: -91.982 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -1133.682522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.682522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.535891 (E_RNA) where: Base-Base interactions energy: -787.267 where: short stacking energy: -325.164 Base-Backbone interact. energy: -1.440 local terms energy: -345.828865 where: bonds (distance) C4'-P energy: -63.511 bonds (distance) P-C4' energy: -68.022 flat angles C4'-P-C4' energy: -73.195 flat angles P-C4'-P energy: -53.884 tors. eta vs tors. theta energy: -87.217 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -1081.790593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.790593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.499039 (E_RNA) where: Base-Base interactions energy: -758.198 where: short stacking energy: -314.650 Base-Backbone interact. energy: -1.663 local terms energy: -322.637741 where: bonds (distance) C4'-P energy: -60.909 bonds (distance) P-C4' energy: -54.741 flat angles C4'-P-C4' energy: -67.138 flat angles P-C4'-P energy: -48.198 tors. eta vs tors. theta energy: -91.652 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -1035.565852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.565852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.615860 (E_RNA) where: Base-Base interactions energy: -732.625 where: short stacking energy: -307.220 Base-Backbone interact. energy: -1.148 local terms energy: -302.842728 where: bonds (distance) C4'-P energy: -58.238 bonds (distance) P-C4' energy: -49.945 flat angles C4'-P-C4' energy: -69.508 flat angles P-C4'-P energy: -50.474 tors. eta vs tors. theta energy: -74.678 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -1032.575679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.575679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.504052 (E_RNA) where: Base-Base interactions energy: -713.190 where: short stacking energy: -287.235 Base-Backbone interact. energy: 6.663 local terms energy: -326.976649 where: bonds (distance) C4'-P energy: -64.533 bonds (distance) P-C4' energy: -64.437 flat angles C4'-P-C4' energy: -62.351 flat angles P-C4'-P energy: -49.932 tors. eta vs tors. theta energy: -85.724 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1404.400406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.400406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.390524 (E_RNA) where: Base-Base interactions energy: -968.941 where: short stacking energy: -450.511 Base-Backbone interact. energy: -0.375 local terms energy: -436.075228 where: bonds (distance) C4'-P energy: -67.228 bonds (distance) P-C4' energy: -72.364 flat angles C4'-P-C4' energy: -95.568 flat angles P-C4'-P energy: -62.613 tors. eta vs tors. theta energy: -138.303 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -1352.656937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.656937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.964441 (E_RNA) where: Base-Base interactions energy: -916.118 where: short stacking energy: -431.610 Base-Backbone interact. energy: -0.382 local terms energy: -436.464162 where: bonds (distance) C4'-P energy: -65.849 bonds (distance) P-C4' energy: -81.886 flat angles C4'-P-C4' energy: -90.047 flat angles P-C4'-P energy: -64.578 tors. eta vs tors. theta energy: -134.103 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -1290.143307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.143307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.806843 (E_RNA) where: Base-Base interactions energy: -893.769 where: short stacking energy: -417.173 Base-Backbone interact. energy: -0.425 local terms energy: -396.612937 where: bonds (distance) C4'-P energy: -71.020 bonds (distance) P-C4' energy: -66.944 flat angles C4'-P-C4' energy: -79.938 flat angles P-C4'-P energy: -55.809 tors. eta vs tors. theta energy: -122.901 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -1233.905837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.905837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.481655 (E_RNA) where: Base-Base interactions energy: -856.156 where: short stacking energy: -379.331 Base-Backbone interact. energy: -0.508 local terms energy: -377.816738 where: bonds (distance) C4'-P energy: -77.947 bonds (distance) P-C4' energy: -62.262 flat angles C4'-P-C4' energy: -80.297 flat angles P-C4'-P energy: -47.355 tors. eta vs tors. theta energy: -109.955 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -1172.362079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.362079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.228044 (E_RNA) where: Base-Base interactions energy: -809.991 where: short stacking energy: -352.865 Base-Backbone interact. energy: -0.561 local terms energy: -362.676102 where: bonds (distance) C4'-P energy: -66.252 bonds (distance) P-C4' energy: -74.326 flat angles C4'-P-C4' energy: -72.284 flat angles P-C4'-P energy: -56.522 tors. eta vs tors. theta energy: -93.292 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -1186.621319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.621319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.385796 (E_RNA) where: Base-Base interactions energy: -830.388 where: short stacking energy: -343.955 Base-Backbone interact. energy: -1.417 local terms energy: -355.581491 where: bonds (distance) C4'-P energy: -67.454 bonds (distance) P-C4' energy: -58.032 flat angles C4'-P-C4' energy: -77.594 flat angles P-C4'-P energy: -55.417 tors. eta vs tors. theta energy: -97.085 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -1121.191726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.191726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.763980 (E_RNA) where: Base-Base interactions energy: -790.963 where: short stacking energy: -339.674 Base-Backbone interact. energy: -0.573 local terms energy: -330.227939 where: bonds (distance) C4'-P energy: -60.948 bonds (distance) P-C4' energy: -48.202 flat angles C4'-P-C4' energy: -82.296 flat angles P-C4'-P energy: -46.322 tors. eta vs tors. theta energy: -92.459 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -1076.935779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.935779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.151840 (E_RNA) where: Base-Base interactions energy: -731.921 where: short stacking energy: -309.843 Base-Backbone interact. energy: -0.949 local terms energy: -345.282478 where: bonds (distance) C4'-P energy: -67.168 bonds (distance) P-C4' energy: -72.154 flat angles C4'-P-C4' energy: -67.681 flat angles P-C4'-P energy: -50.461 tors. eta vs tors. theta energy: -87.819 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -1075.312798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.312798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.410761 (E_RNA) where: Base-Base interactions energy: -736.293 where: short stacking energy: -309.237 Base-Backbone interact. energy: -0.987 local terms energy: -339.130765 where: bonds (distance) C4'-P energy: -65.090 bonds (distance) P-C4' energy: -63.470 flat angles C4'-P-C4' energy: -73.549 flat angles P-C4'-P energy: -50.307 tors. eta vs tors. theta energy: -86.715 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -1046.842741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.842741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.103624 (E_RNA) where: Base-Base interactions energy: -755.793 where: short stacking energy: -309.100 Base-Backbone interact. energy: -1.288 local terms energy: -291.022208 where: bonds (distance) C4'-P energy: -63.369 bonds (distance) P-C4' energy: -43.829 flat angles C4'-P-C4' energy: -58.069 flat angles P-C4'-P energy: -37.211 tors. eta vs tors. theta energy: -88.545 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1408.517418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.517418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.191790 (E_RNA) where: Base-Base interactions energy: -958.700 where: short stacking energy: -438.226 Base-Backbone interact. energy: -0.579 local terms energy: -449.912580 where: bonds (distance) C4'-P energy: -75.785 bonds (distance) P-C4' energy: -76.543 flat angles C4'-P-C4' energy: -94.030 flat angles P-C4'-P energy: -67.366 tors. eta vs tors. theta energy: -136.189 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -1334.923779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.923779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.984149 (E_RNA) where: Base-Base interactions energy: -917.112 where: short stacking energy: -417.823 Base-Backbone interact. energy: -1.436 local terms energy: -417.435710 where: bonds (distance) C4'-P energy: -77.129 bonds (distance) P-C4' energy: -69.466 flat angles C4'-P-C4' energy: -88.385 flat angles P-C4'-P energy: -60.676 tors. eta vs tors. theta energy: -121.779 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -1318.643392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.643392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.516281 (E_RNA) where: Base-Base interactions energy: -911.557 where: short stacking energy: -397.061 Base-Backbone interact. energy: -0.085 local terms energy: -407.874007 where: bonds (distance) C4'-P energy: -75.714 bonds (distance) P-C4' energy: -69.381 flat angles C4'-P-C4' energy: -82.369 flat angles P-C4'-P energy: -56.544 tors. eta vs tors. theta energy: -123.865 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -1245.827148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.827148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.225128 (E_RNA) where: Base-Base interactions energy: -858.749 where: short stacking energy: -375.727 Base-Backbone interact. energy: 1.072 local terms energy: -389.548500 where: bonds (distance) C4'-P energy: -69.594 bonds (distance) P-C4' energy: -70.337 flat angles C4'-P-C4' energy: -82.960 flat angles P-C4'-P energy: -61.965 tors. eta vs tors. theta energy: -104.693 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -1186.490409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.490409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.208858 (E_RNA) where: Base-Base interactions energy: -824.382 where: short stacking energy: -343.902 Base-Backbone interact. energy: -1.271 local terms energy: -361.555451 where: bonds (distance) C4'-P energy: -72.465 bonds (distance) P-C4' energy: -56.092 flat angles C4'-P-C4' energy: -78.689 flat angles P-C4'-P energy: -58.838 tors. eta vs tors. theta energy: -95.472 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -1181.892454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.892454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.588282 (E_RNA) where: Base-Base interactions energy: -821.919 where: short stacking energy: -353.147 Base-Backbone interact. energy: -0.437 local terms energy: -360.233036 where: bonds (distance) C4'-P energy: -65.909 bonds (distance) P-C4' energy: -69.174 flat angles C4'-P-C4' energy: -76.430 flat angles P-C4'-P energy: -47.047 tors. eta vs tors. theta energy: -101.674 Dist. restrs. and SS energy: 0.696 (S_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: -1105.504825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.504825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.409075 (E_RNA) where: Base-Base interactions energy: -775.378 where: short stacking energy: -311.575 Base-Backbone interact. energy: 4.579 local terms energy: -335.610445 where: bonds (distance) C4'-P energy: -54.956 bonds (distance) P-C4' energy: -62.139 flat angles C4'-P-C4' energy: -76.181 flat angles P-C4'-P energy: -54.107 tors. eta vs tors. theta energy: -88.228 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -1087.187661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.187661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.271380 (E_RNA) where: Base-Base interactions energy: -758.729 where: short stacking energy: -314.412 Base-Backbone interact. energy: 1.354 local terms energy: -330.895793 where: bonds (distance) C4'-P energy: -59.482 bonds (distance) P-C4' energy: -64.079 flat angles C4'-P-C4' energy: -75.656 flat angles P-C4'-P energy: -48.331 tors. eta vs tors. theta energy: -83.348 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -1075.029259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.029259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.784236 (E_RNA) where: Base-Base interactions energy: -737.432 where: short stacking energy: -294.053 Base-Backbone interact. energy: -0.404 local terms energy: -337.948684 where: bonds (distance) C4'-P energy: -77.391 bonds (distance) P-C4' energy: -55.222 flat angles C4'-P-C4' energy: -73.614 flat angles P-C4'-P energy: -45.334 tors. eta vs tors. theta energy: -86.387 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -1054.873315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.873315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.343953 (E_RNA) where: Base-Base interactions energy: -750.819 where: short stacking energy: -306.544 Base-Backbone interact. energy: 0.828 local terms energy: -305.353117 where: bonds (distance) C4'-P energy: -46.429 bonds (distance) P-C4' energy: -53.494 flat angles C4'-P-C4' energy: -70.625 flat angles P-C4'-P energy: -44.170 tors. eta vs tors. theta energy: -90.635 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -1401.599426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.599426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.108766 (E_RNA) where: Base-Base interactions energy: -967.645 where: short stacking energy: -446.824 Base-Backbone interact. energy: -0.445 local terms energy: -434.019234 where: bonds (distance) C4'-P energy: -74.141 bonds (distance) P-C4' energy: -74.972 flat angles C4'-P-C4' energy: -86.075 flat angles P-C4'-P energy: -67.702 tors. eta vs tors. theta energy: -131.129 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -1320.149398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.149398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.804787 (E_RNA) where: Base-Base interactions energy: -908.628 where: short stacking energy: -404.268 Base-Backbone interact. energy: 0.467 local terms energy: -412.644274 where: bonds (distance) C4'-P energy: -75.067 bonds (distance) P-C4' energy: -73.743 flat angles C4'-P-C4' energy: -87.479 flat angles P-C4'-P energy: -55.489 tors. eta vs tors. theta energy: -120.866 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -1291.762611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.762611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.858699 (E_RNA) where: Base-Base interactions energy: -892.300 where: short stacking energy: -408.404 Base-Backbone interact. energy: 1.456 local terms energy: -402.014897 where: bonds (distance) C4'-P energy: -63.095 bonds (distance) P-C4' energy: -71.281 flat angles C4'-P-C4' energy: -83.609 flat angles P-C4'-P energy: -60.536 tors. eta vs tors. theta energy: -123.494 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -1208.728896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.728896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.751559 (E_RNA) where: Base-Base interactions energy: -827.648 where: short stacking energy: -349.209 Base-Backbone interact. energy: -0.547 local terms energy: -381.555793 where: bonds (distance) C4'-P energy: -81.206 bonds (distance) P-C4' energy: -65.731 flat angles C4'-P-C4' energy: -85.851 flat angles P-C4'-P energy: -48.139 tors. eta vs tors. theta energy: -100.629 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -1178.534803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.534803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.812446 (E_RNA) where: Base-Base interactions energy: -810.563 where: short stacking energy: -364.341 Base-Backbone interact. energy: -0.299 local terms energy: -368.950928 where: bonds (distance) C4'-P energy: -63.955 bonds (distance) P-C4' energy: -67.755 flat angles C4'-P-C4' energy: -82.293 flat angles P-C4'-P energy: -56.908 tors. eta vs tors. theta energy: -98.040 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -1141.775106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.775106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.285536 (E_RNA) where: Base-Base interactions energy: -793.602 where: short stacking energy: -321.190 Base-Backbone interact. energy: -1.384 local terms energy: -348.299378 where: bonds (distance) C4'-P energy: -69.016 bonds (distance) P-C4' energy: -71.728 flat angles C4'-P-C4' energy: -62.307 flat angles P-C4'-P energy: -52.571 tors. eta vs tors. theta energy: -92.678 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -1084.229276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.229276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.166704 (E_RNA) where: Base-Base interactions energy: -746.788 where: short stacking energy: -315.426 Base-Backbone interact. energy: 7.080 local terms energy: -345.458869 where: bonds (distance) C4'-P energy: -73.383 bonds (distance) P-C4' energy: -64.520 flat angles C4'-P-C4' energy: -66.415 flat angles P-C4'-P energy: -48.451 tors. eta vs tors. theta energy: -92.689 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -1066.292957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.292957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.181060 (E_RNA) where: Base-Base interactions energy: -732.202 where: short stacking energy: -304.827 Base-Backbone interact. energy: -0.637 local terms energy: -334.342374 where: bonds (distance) C4'-P energy: -71.300 bonds (distance) P-C4' energy: -75.129 flat angles C4'-P-C4' energy: -66.002 flat angles P-C4'-P energy: -44.342 tors. eta vs tors. theta energy: -77.569 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -1058.809473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.809473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.451984 (E_RNA) where: Base-Base interactions energy: -733.339 where: short stacking energy: -314.627 Base-Backbone interact. energy: -1.090 local terms energy: -326.022458 where: bonds (distance) C4'-P energy: -68.729 bonds (distance) P-C4' energy: -52.129 flat angles C4'-P-C4' energy: -78.510 flat angles P-C4'-P energy: -39.291 tors. eta vs tors. theta energy: -87.364 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -1032.663137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.663137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.109369 (E_RNA) where: Base-Base interactions energy: -728.122 where: short stacking energy: -287.535 Base-Backbone interact. energy: 0.075 local terms energy: -306.062612 where: bonds (distance) C4'-P energy: -60.846 bonds (distance) P-C4' energy: -57.219 flat angles C4'-P-C4' energy: -68.901 flat angles P-C4'-P energy: -39.169 tors. eta vs tors. theta energy: -79.927 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1392.448731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.448731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.172937 (E_RNA) where: Base-Base interactions energy: -958.136 where: short stacking energy: -430.826 Base-Backbone interact. energy: -0.230 local terms energy: -434.806655 where: bonds (distance) C4'-P energy: -74.706 bonds (distance) P-C4' energy: -81.487 flat angles C4'-P-C4' energy: -83.723 flat angles P-C4'-P energy: -59.503 tors. eta vs tors. theta energy: -135.388 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1324.946842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.946842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.210635 (E_RNA) where: Base-Base interactions energy: -905.056 where: short stacking energy: -401.657 Base-Backbone interact. energy: -0.571 local terms energy: -419.584165 where: bonds (distance) C4'-P energy: -73.685 bonds (distance) P-C4' energy: -75.570 flat angles C4'-P-C4' energy: -84.814 flat angles P-C4'-P energy: -55.557 tors. eta vs tors. theta energy: -129.958 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -1293.082054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.082054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.701636 (E_RNA) where: Base-Base interactions energy: -906.667 where: short stacking energy: -401.850 Base-Backbone interact. energy: -1.511 local terms energy: -385.523304 where: bonds (distance) C4'-P energy: -63.272 bonds (distance) P-C4' energy: -64.532 flat angles C4'-P-C4' energy: -82.334 flat angles P-C4'-P energy: -68.081 tors. eta vs tors. theta energy: -107.305 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -1236.859506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.859506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.528186 (E_RNA) where: Base-Base interactions energy: -846.084 where: short stacking energy: -375.745 Base-Backbone interact. energy: -0.056 local terms energy: -391.387914 where: bonds (distance) C4'-P energy: -70.866 bonds (distance) P-C4' energy: -67.358 flat angles C4'-P-C4' energy: -86.319 flat angles P-C4'-P energy: -59.249 tors. eta vs tors. theta energy: -107.596 Dist. restrs. and SS energy: 0.669 (S_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: 79 Temperature: 1.100000 Total energy: -1226.582416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.582416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.516376 (E_RNA) where: Base-Base interactions energy: -833.910 where: short stacking energy: -373.531 Base-Backbone interact. energy: -0.475 local terms energy: -393.131477 where: bonds (distance) C4'-P energy: -71.777 bonds (distance) P-C4' energy: -72.376 flat angles C4'-P-C4' energy: -79.252 flat angles P-C4'-P energy: -63.383 tors. eta vs tors. theta energy: -106.343 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -1168.687681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.687681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.244816 (E_RNA) where: Base-Base interactions energy: -810.961 where: short stacking energy: -346.147 Base-Backbone interact. energy: -0.446 local terms energy: -357.838156 where: bonds (distance) C4'-P energy: -59.285 bonds (distance) P-C4' energy: -64.346 flat angles C4'-P-C4' energy: -74.538 flat angles P-C4'-P energy: -61.502 tors. eta vs tors. theta energy: -98.166 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -1122.275414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.275414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.108458 (E_RNA) where: Base-Base interactions energy: -785.524 where: short stacking energy: -338.834 Base-Backbone interact. energy: -0.609 local terms energy: -336.975850 where: bonds (distance) C4'-P energy: -61.236 bonds (distance) P-C4' energy: -55.028 flat angles C4'-P-C4' energy: -77.664 flat angles P-C4'-P energy: -50.199 tors. eta vs tors. theta energy: -92.848 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -1098.188647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.188647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.440249 (E_RNA) where: Base-Base interactions energy: -751.881 where: short stacking energy: -307.512 Base-Backbone interact. energy: -2.185 local terms energy: -345.373560 where: bonds (distance) C4'-P energy: -64.182 bonds (distance) P-C4' energy: -68.381 flat angles C4'-P-C4' energy: -73.943 flat angles P-C4'-P energy: -52.447 tors. eta vs tors. theta energy: -86.420 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -1064.324994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.324994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.789712 (E_RNA) where: Base-Base interactions energy: -743.725 where: short stacking energy: -307.839 Base-Backbone interact. energy: -1.276 local terms energy: -319.788302 where: bonds (distance) C4'-P energy: -59.024 bonds (distance) P-C4' energy: -56.855 flat angles C4'-P-C4' energy: -72.507 flat angles P-C4'-P energy: -44.044 tors. eta vs tors. theta energy: -87.359 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -1025.357558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.357558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.813863 (E_RNA) where: Base-Base interactions energy: -716.315 where: short stacking energy: -288.967 Base-Backbone interact. energy: -0.333 local terms energy: -309.165412 where: bonds (distance) C4'-P energy: -65.792 bonds (distance) P-C4' energy: -48.051 flat angles C4'-P-C4' energy: -69.240 flat angles P-C4'-P energy: -42.022 tors. eta vs tors. theta energy: -84.060 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -1389.331819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.331819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.648327 (E_RNA) where: Base-Base interactions energy: -940.769 where: short stacking energy: -430.926 Base-Backbone interact. energy: -0.094 local terms energy: -448.785434 where: bonds (distance) C4'-P energy: -85.215 bonds (distance) P-C4' energy: -79.543 flat angles C4'-P-C4' energy: -90.535 flat angles P-C4'-P energy: -58.848 tors. eta vs tors. theta energy: -134.644 Dist. restrs. and SS energy: 0.317 (S_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: 80 Temperature: 0.950000 Total energy: -1329.842393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.842393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.624928 (E_RNA) where: Base-Base interactions energy: -914.420 where: short stacking energy: -392.414 Base-Backbone interact. energy: -2.240 local terms energy: -413.964767 where: bonds (distance) C4'-P energy: -71.184 bonds (distance) P-C4' energy: -81.491 flat angles C4'-P-C4' energy: -82.628 flat angles P-C4'-P energy: -62.017 tors. eta vs tors. theta energy: -116.644 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -1318.915129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.915129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.156147 (E_RNA) where: Base-Base interactions energy: -886.464 where: short stacking energy: -407.554 Base-Backbone interact. energy: -0.861 local terms energy: -432.831477 where: bonds (distance) C4'-P energy: -82.402 bonds (distance) P-C4' energy: -77.018 flat angles C4'-P-C4' energy: -89.371 flat angles P-C4'-P energy: -57.549 tors. eta vs tors. theta energy: -126.490 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -1212.277867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.277867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.773762 (E_RNA) where: Base-Base interactions energy: -839.313 where: short stacking energy: -378.617 Base-Backbone interact. energy: -2.130 local terms energy: -371.330350 where: bonds (distance) C4'-P energy: -66.016 bonds (distance) P-C4' energy: -62.588 flat angles C4'-P-C4' energy: -83.667 flat angles P-C4'-P energy: -54.941 tors. eta vs tors. theta energy: -104.119 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -1211.473047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.473047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.444063 (E_RNA) where: Base-Base interactions energy: -835.222 where: short stacking energy: -371.454 Base-Backbone interact. energy: -1.926 local terms energy: -375.295660 where: bonds (distance) C4'-P energy: -57.601 bonds (distance) P-C4' energy: -71.240 flat angles C4'-P-C4' energy: -78.515 flat angles P-C4'-P energy: -61.717 tors. eta vs tors. theta energy: -106.222 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -1162.320649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.320649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.228525 (E_RNA) where: Base-Base interactions energy: -791.445 where: short stacking energy: -351.163 Base-Backbone interact. energy: -0.310 local terms energy: -371.473350 where: bonds (distance) C4'-P energy: -57.977 bonds (distance) P-C4' energy: -76.244 flat angles C4'-P-C4' energy: -88.144 flat angles P-C4'-P energy: -53.087 tors. eta vs tors. theta energy: -96.021 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -1137.345106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.345106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.532219 (E_RNA) where: Base-Base interactions energy: -787.251 where: short stacking energy: -319.139 Base-Backbone interact. energy: -0.780 local terms energy: -350.501180 where: bonds (distance) C4'-P energy: -69.971 bonds (distance) P-C4' energy: -73.446 flat angles C4'-P-C4' energy: -70.814 flat angles P-C4'-P energy: -47.897 tors. eta vs tors. theta energy: -88.373 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -1088.316713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.316713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.778532 (E_RNA) where: Base-Base interactions energy: -759.562 where: short stacking energy: -305.190 Base-Backbone interact. energy: 2.823 local terms energy: -332.039057 where: bonds (distance) C4'-P energy: -55.890 bonds (distance) P-C4' energy: -69.878 flat angles C4'-P-C4' energy: -76.786 flat angles P-C4'-P energy: -47.638 tors. eta vs tors. theta energy: -81.847 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -1036.134114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.134114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.150402 (E_RNA) where: Base-Base interactions energy: -718.690 where: short stacking energy: -294.626 Base-Backbone interact. energy: 0.665 local terms energy: -319.125426 where: bonds (distance) C4'-P energy: -66.116 bonds (distance) P-C4' energy: -59.126 flat angles C4'-P-C4' energy: -70.868 flat angles P-C4'-P energy: -45.364 tors. eta vs tors. theta energy: -77.651 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -1034.764497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.764497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.687783 (E_RNA) where: Base-Base interactions energy: -741.734 where: short stacking energy: -296.847 Base-Backbone interact. energy: -2.202 local terms energy: -291.751605 where: bonds (distance) C4'-P energy: -48.293 bonds (distance) P-C4' energy: -53.777 flat angles C4'-P-C4' energy: -78.561 flat angles P-C4'-P energy: -38.360 tors. eta vs tors. theta energy: -72.760 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1393.995447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.995447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.781647 (E_RNA) where: Base-Base interactions energy: -947.545 where: short stacking energy: -448.436 Base-Backbone interact. energy: -1.572 local terms energy: -445.665326 where: bonds (distance) C4'-P energy: -83.961 bonds (distance) P-C4' energy: -75.281 flat angles C4'-P-C4' energy: -86.300 flat angles P-C4'-P energy: -62.553 tors. eta vs tors. theta energy: -137.571 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -1358.524210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.524210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.029519 (E_RNA) where: Base-Base interactions energy: -918.681 where: short stacking energy: -409.258 Base-Backbone interact. energy: -1.539 local terms energy: -438.809115 where: bonds (distance) C4'-P energy: -69.052 bonds (distance) P-C4' energy: -81.984 flat angles C4'-P-C4' energy: -92.422 flat angles P-C4'-P energy: -70.730 tors. eta vs tors. theta energy: -124.620 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -1278.351714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.351714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.773101 (E_RNA) where: Base-Base interactions energy: -877.222 where: short stacking energy: -395.435 Base-Backbone interact. energy: 4.752 local terms energy: -406.302565 where: bonds (distance) C4'-P energy: -73.259 bonds (distance) P-C4' energy: -74.439 flat angles C4'-P-C4' energy: -89.250 flat angles P-C4'-P energy: -55.924 tors. eta vs tors. theta energy: -113.431 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -1252.932749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.932749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.765938 (E_RNA) where: Base-Base interactions energy: -863.648 where: short stacking energy: -387.763 Base-Backbone interact. energy: -0.925 local terms energy: -389.192863 where: bonds (distance) C4'-P energy: -65.443 bonds (distance) P-C4' energy: -64.032 flat angles C4'-P-C4' energy: -86.880 flat angles P-C4'-P energy: -58.338 tors. eta vs tors. theta energy: -114.500 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -1181.331778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.331778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.052178 (E_RNA) where: Base-Base interactions energy: -799.997 where: short stacking energy: -345.115 Base-Backbone interact. energy: -2.035 local terms energy: -380.019936 where: bonds (distance) C4'-P energy: -74.309 bonds (distance) P-C4' energy: -65.985 flat angles C4'-P-C4' energy: -85.285 flat angles P-C4'-P energy: -63.234 tors. eta vs tors. theta energy: -91.207 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -1168.368316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.368316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.507761 (E_RNA) where: Base-Base interactions energy: -820.502 where: short stacking energy: -359.406 Base-Backbone interact. energy: -1.040 local terms energy: -347.966024 where: bonds (distance) C4'-P energy: -56.743 bonds (distance) P-C4' energy: -57.768 flat angles C4'-P-C4' energy: -79.234 flat angles P-C4'-P energy: -53.163 tors. eta vs tors. theta energy: -101.059 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -1124.413295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.413295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.245992 (E_RNA) where: Base-Base interactions energy: -771.422 where: short stacking energy: -334.306 Base-Backbone interact. energy: -2.006 local terms energy: -351.818015 where: bonds (distance) C4'-P energy: -62.587 bonds (distance) P-C4' energy: -70.295 flat angles C4'-P-C4' energy: -78.943 flat angles P-C4'-P energy: -47.411 tors. eta vs tors. theta energy: -92.583 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -1083.110200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.110200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.384906 (E_RNA) where: Base-Base interactions energy: -751.202 where: short stacking energy: -314.740 Base-Backbone interact. energy: -0.515 local terms energy: -331.667726 where: bonds (distance) C4'-P energy: -58.846 bonds (distance) P-C4' energy: -73.797 flat angles C4'-P-C4' energy: -70.877 flat angles P-C4'-P energy: -42.907 tors. eta vs tors. theta energy: -85.240 Dist. restrs. and SS energy: 0.275 (S_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: 81 Temperature: 1.300000 Total energy: -1040.827946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.827946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.162978 (E_RNA) where: Base-Base interactions energy: -716.664 where: short stacking energy: -299.231 Base-Backbone interact. energy: -0.289 local terms energy: -325.209981 where: bonds (distance) C4'-P energy: -60.601 bonds (distance) P-C4' energy: -54.092 flat angles C4'-P-C4' energy: -74.988 flat angles P-C4'-P energy: -59.779 tors. eta vs tors. theta energy: -75.750 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -1044.623930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.623930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.629750 (E_RNA) where: Base-Base interactions energy: -721.148 where: short stacking energy: -288.876 Base-Backbone interact. energy: -1.315 local terms energy: -323.166923 where: bonds (distance) C4'-P energy: -52.488 bonds (distance) P-C4' energy: -70.744 flat angles C4'-P-C4' energy: -65.184 flat angles P-C4'-P energy: -44.962 tors. eta vs tors. theta energy: -89.790 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1408.163173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.163173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.771327 (E_RNA) where: Base-Base interactions energy: -971.378 where: short stacking energy: -459.297 Base-Backbone interact. energy: -0.313 local terms energy: -437.080819 where: bonds (distance) C4'-P energy: -77.666 bonds (distance) P-C4' energy: -77.282 flat angles C4'-P-C4' energy: -80.262 flat angles P-C4'-P energy: -62.462 tors. eta vs tors. theta energy: -139.410 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -1346.350485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.350485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.614183 (E_RNA) where: Base-Base interactions energy: -941.427 where: short stacking energy: -408.265 Base-Backbone interact. energy: -1.353 local terms energy: -403.834217 where: bonds (distance) C4'-P energy: -77.780 bonds (distance) P-C4' energy: -63.279 flat angles C4'-P-C4' energy: -82.296 flat angles P-C4'-P energy: -60.126 tors. eta vs tors. theta energy: -120.354 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -1299.019151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.019151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.409502 (E_RNA) where: Base-Base interactions energy: -897.269 where: short stacking energy: -400.048 Base-Backbone interact. energy: -0.020 local terms energy: -403.120687 where: bonds (distance) C4'-P energy: -57.935 bonds (distance) P-C4' energy: -74.451 flat angles C4'-P-C4' energy: -91.929 flat angles P-C4'-P energy: -58.198 tors. eta vs tors. theta energy: -120.608 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -1250.787016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.787016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.858195 (E_RNA) where: Base-Base interactions energy: -844.182 where: short stacking energy: -374.771 Base-Backbone interact. energy: -0.353 local terms energy: -407.323002 where: bonds (distance) C4'-P energy: -75.939 bonds (distance) P-C4' energy: -77.415 flat angles C4'-P-C4' energy: -79.954 flat angles P-C4'-P energy: -61.951 tors. eta vs tors. theta energy: -112.064 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -1185.629897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.629897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.261208 (E_RNA) where: Base-Base interactions energy: -802.098 where: short stacking energy: -342.641 Base-Backbone interact. energy: -0.841 local terms energy: -383.322945 where: bonds (distance) C4'-P energy: -70.805 bonds (distance) P-C4' energy: -75.378 flat angles C4'-P-C4' energy: -82.734 flat angles P-C4'-P energy: -46.011 tors. eta vs tors. theta energy: -108.396 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -1155.854049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.854049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.972643 (E_RNA) where: Base-Base interactions energy: -820.374 where: short stacking energy: -340.585 Base-Backbone interact. energy: 0.439 local terms energy: -337.037862 where: bonds (distance) C4'-P energy: -49.582 bonds (distance) P-C4' energy: -74.423 flat angles C4'-P-C4' energy: -68.968 flat angles P-C4'-P energy: -55.678 tors. eta vs tors. theta energy: -88.387 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -1129.536972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.536972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.270350 (E_RNA) where: Base-Base interactions energy: -794.760 where: short stacking energy: -350.216 Base-Backbone interact. energy: 1.995 local terms energy: -337.505673 where: bonds (distance) C4'-P energy: -56.681 bonds (distance) P-C4' energy: -67.434 flat angles C4'-P-C4' energy: -70.801 flat angles P-C4'-P energy: -49.378 tors. eta vs tors. theta energy: -93.211 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -1097.023821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.023821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.379946 (E_RNA) where: Base-Base interactions energy: -746.346 where: short stacking energy: -313.635 Base-Backbone interact. energy: -2.244 local terms energy: -349.789658 where: bonds (distance) C4'-P energy: -64.757 bonds (distance) P-C4' energy: -69.831 flat angles C4'-P-C4' energy: -75.838 flat angles P-C4'-P energy: -53.030 tors. eta vs tors. theta energy: -86.332 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -1041.472537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.472537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.947445 (E_RNA) where: Base-Base interactions energy: -725.537 where: short stacking energy: -284.154 Base-Backbone interact. energy: -1.853 local terms energy: -315.557410 where: bonds (distance) C4'-P energy: -62.118 bonds (distance) P-C4' energy: -55.988 flat angles C4'-P-C4' energy: -70.867 flat angles P-C4'-P energy: -55.139 tors. eta vs tors. theta energy: -71.446 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -1013.053183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.053183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.975977 (E_RNA) where: Base-Base interactions energy: -708.742 where: short stacking energy: -290.115 Base-Backbone interact. energy: -2.124 local terms energy: -303.109351 where: bonds (distance) C4'-P energy: -51.063 bonds (distance) P-C4' energy: -66.375 flat angles C4'-P-C4' energy: -61.693 flat angles P-C4'-P energy: -37.154 tors. eta vs tors. theta energy: -86.825 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -1391.080569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.080569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.395905 (E_RNA) where: Base-Base interactions energy: -963.562 where: short stacking energy: -449.837 Base-Backbone interact. energy: -0.622 local terms energy: -428.211782 where: bonds (distance) C4'-P energy: -78.816 bonds (distance) P-C4' energy: -75.638 flat angles C4'-P-C4' energy: -85.248 flat angles P-C4'-P energy: -50.892 tors. eta vs tors. theta energy: -137.618 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -1334.555523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.555523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.276844 (E_RNA) where: Base-Base interactions energy: -921.759 where: short stacking energy: -412.776 Base-Backbone interact. energy: -1.033 local terms energy: -412.484507 where: bonds (distance) C4'-P energy: -77.334 bonds (distance) P-C4' energy: -74.791 flat angles C4'-P-C4' energy: -95.079 flat angles P-C4'-P energy: -40.606 tors. eta vs tors. theta energy: -124.675 Dist. restrs. and SS energy: 0.721 (S_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: -1269.927960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.927960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.883687 (E_RNA) where: Base-Base interactions energy: -882.494 where: short stacking energy: -395.874 Base-Backbone interact. energy: -0.882 local terms energy: -387.507306 where: bonds (distance) C4'-P energy: -67.158 bonds (distance) P-C4' energy: -62.426 flat angles C4'-P-C4' energy: -83.048 flat angles P-C4'-P energy: -55.147 tors. eta vs tors. theta energy: -119.728 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -1272.254349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.254349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.070019 (E_RNA) where: Base-Base interactions energy: -874.428 where: short stacking energy: -389.994 Base-Backbone interact. energy: -0.561 local terms energy: -398.080662 where: bonds (distance) C4'-P energy: -57.373 bonds (distance) P-C4' energy: -76.052 flat angles C4'-P-C4' energy: -86.741 flat angles P-C4'-P energy: -63.356 tors. eta vs tors. theta energy: -114.559 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -1222.766103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.766103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.956503 (E_RNA) where: Base-Base interactions energy: -849.774 where: short stacking energy: -350.057 Base-Backbone interact. energy: -0.576 local terms energy: -373.606782 where: bonds (distance) C4'-P energy: -71.075 bonds (distance) P-C4' energy: -62.375 flat angles C4'-P-C4' energy: -76.942 flat angles P-C4'-P energy: -62.111 tors. eta vs tors. theta energy: -101.105 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -1171.577546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.577546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.518809 (E_RNA) where: Base-Base interactions energy: -798.793 where: short stacking energy: -349.628 Base-Backbone interact. energy: -1.325 local terms energy: -372.400944 where: bonds (distance) C4'-P energy: -70.493 bonds (distance) P-C4' energy: -78.301 flat angles C4'-P-C4' energy: -77.341 flat angles P-C4'-P energy: -53.116 tors. eta vs tors. theta energy: -93.150 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -1094.427090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.427090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.855357 (E_RNA) where: Base-Base interactions energy: -753.632 where: short stacking energy: -317.121 Base-Backbone interact. energy: -2.298 local terms energy: -338.925137 where: bonds (distance) C4'-P energy: -58.294 bonds (distance) P-C4' energy: -70.447 flat angles C4'-P-C4' energy: -63.667 flat angles P-C4'-P energy: -59.089 tors. eta vs tors. theta energy: -87.429 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -1089.067377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.067377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.790466 (E_RNA) where: Base-Base interactions energy: -754.622 where: short stacking energy: -317.133 Base-Backbone interact. energy: 4.619 local terms energy: -339.787649 where: bonds (distance) C4'-P energy: -64.548 bonds (distance) P-C4' energy: -70.496 flat angles C4'-P-C4' energy: -72.463 flat angles P-C4'-P energy: -44.887 tors. eta vs tors. theta energy: -87.395 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -1054.793557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.793557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.307399 (E_RNA) where: Base-Base interactions energy: -732.988 where: short stacking energy: -312.974 Base-Backbone interact. energy: -0.879 local terms energy: -322.440324 where: bonds (distance) C4'-P energy: -49.783 bonds (distance) P-C4' energy: -70.710 flat angles C4'-P-C4' energy: -72.405 flat angles P-C4'-P energy: -39.619 tors. eta vs tors. theta energy: -89.924 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -1045.107374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.107374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.082436 (E_RNA) where: Base-Base interactions energy: -712.991 where: short stacking energy: -299.091 Base-Backbone interact. energy: -0.901 local terms energy: -332.190579 where: bonds (distance) C4'-P energy: -53.027 bonds (distance) P-C4' energy: -58.255 flat angles C4'-P-C4' energy: -75.807 flat angles P-C4'-P energy: -56.583 tors. eta vs tors. theta energy: -88.518 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -1366.415790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.415790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.634407 (E_RNA) where: Base-Base interactions energy: -933.270 where: short stacking energy: -416.178 Base-Backbone interact. energy: -1.012 local terms energy: -432.352132 where: bonds (distance) C4'-P energy: -71.206 bonds (distance) P-C4' energy: -75.114 flat angles C4'-P-C4' energy: -94.654 flat angles P-C4'-P energy: -64.890 tors. eta vs tors. theta energy: -126.487 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -1343.355752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.355752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.668020 (E_RNA) where: Base-Base interactions energy: -923.751 where: short stacking energy: -422.992 Base-Backbone interact. energy: -0.418 local terms energy: -420.499598 where: bonds (distance) C4'-P energy: -71.480 bonds (distance) P-C4' energy: -69.370 flat angles C4'-P-C4' energy: -87.728 flat angles P-C4'-P energy: -69.053 tors. eta vs tors. theta energy: -122.869 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -1270.036381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.036381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.503912 (E_RNA) where: Base-Base interactions energy: -861.148 where: short stacking energy: -376.541 Base-Backbone interact. energy: -1.430 local terms energy: -407.926524 where: bonds (distance) C4'-P energy: -69.928 bonds (distance) P-C4' energy: -84.431 flat angles C4'-P-C4' energy: -79.494 flat angles P-C4'-P energy: -67.833 tors. eta vs tors. theta energy: -106.240 Dist. restrs. and SS energy: 0.468 (S_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: 84 Temperature: 1.050000 Total energy: -1263.471336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.471336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.343263 (E_RNA) where: Base-Base interactions energy: -870.285 where: short stacking energy: -393.075 Base-Backbone interact. energy: -0.700 local terms energy: -393.358395 where: bonds (distance) C4'-P energy: -65.862 bonds (distance) P-C4' energy: -74.799 flat angles C4'-P-C4' energy: -78.961 flat angles P-C4'-P energy: -56.395 tors. eta vs tors. theta energy: -117.342 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -1194.399344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.399344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.066017 (E_RNA) where: Base-Base interactions energy: -828.421 where: short stacking energy: -374.849 Base-Backbone interact. energy: -0.585 local terms energy: -366.059856 where: bonds (distance) C4'-P energy: -69.120 bonds (distance) P-C4' energy: -62.784 flat angles C4'-P-C4' energy: -72.644 flat angles P-C4'-P energy: -51.866 tors. eta vs tors. theta energy: -109.645 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -1149.769046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.769046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.580209 (E_RNA) where: Base-Base interactions energy: -795.749 where: short stacking energy: -352.323 Base-Backbone interact. energy: -0.667 local terms energy: -354.163998 where: bonds (distance) C4'-P energy: -57.987 bonds (distance) P-C4' energy: -69.877 flat angles C4'-P-C4' energy: -69.042 flat angles P-C4'-P energy: -54.610 tors. eta vs tors. theta energy: -102.649 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -1107.891712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.891712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.836760 (E_RNA) where: Base-Base interactions energy: -767.962 where: short stacking energy: -305.024 Base-Backbone interact. energy: -0.717 local terms energy: -340.157878 where: bonds (distance) C4'-P energy: -54.083 bonds (distance) P-C4' energy: -66.065 flat angles C4'-P-C4' energy: -78.721 flat angles P-C4'-P energy: -54.587 tors. eta vs tors. theta energy: -86.701 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -1071.059258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.059258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.343568 (E_RNA) where: Base-Base interactions energy: -751.063 where: short stacking energy: -335.995 Base-Backbone interact. energy: -0.102 local terms energy: -321.178946 where: bonds (distance) C4'-P energy: -63.207 bonds (distance) P-C4' energy: -70.204 flat angles C4'-P-C4' energy: -70.149 flat angles P-C4'-P energy: -32.101 tors. eta vs tors. theta energy: -85.517 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -1028.601867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.601867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.407646 (E_RNA) where: Base-Base interactions energy: -726.181 where: short stacking energy: -289.731 Base-Backbone interact. energy: 0.205 local terms energy: -303.431885 where: bonds (distance) C4'-P energy: -63.693 bonds (distance) P-C4' energy: -59.639 flat angles C4'-P-C4' energy: -69.959 flat angles P-C4'-P energy: -38.732 tors. eta vs tors. theta energy: -71.409 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -979.014647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.014647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.098741 (E_RNA) where: Base-Base interactions energy: -695.556 where: short stacking energy: -264.421 Base-Backbone interact. energy: -0.787 local terms energy: -283.755578 where: bonds (distance) C4'-P energy: -59.338 bonds (distance) P-C4' energy: -49.513 flat angles C4'-P-C4' energy: -66.959 flat angles P-C4'-P energy: -33.128 tors. eta vs tors. theta energy: -74.817 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -1383.371093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.371093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.863935 (E_RNA) where: Base-Base interactions energy: -935.071 where: short stacking energy: -436.474 Base-Backbone interact. energy: -2.382 local terms energy: -446.410773 where: bonds (distance) C4'-P energy: -76.605 bonds (distance) P-C4' energy: -75.206 flat angles C4'-P-C4' energy: -90.372 flat angles P-C4'-P energy: -67.191 tors. eta vs tors. theta energy: -137.037 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -1341.216385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.216385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.594711 (E_RNA) where: Base-Base interactions energy: -911.231 where: short stacking energy: -415.408 Base-Backbone interact. energy: -0.594 local terms energy: -429.769634 where: bonds (distance) C4'-P energy: -72.689 bonds (distance) P-C4' energy: -72.232 flat angles C4'-P-C4' energy: -87.222 flat angles P-C4'-P energy: -65.051 tors. eta vs tors. theta energy: -132.575 Dist. restrs. and SS energy: 0.378 (S_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: 85 Temperature: 1.000000 Total energy: -1269.512090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.512090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.870779 (E_RNA) where: Base-Base interactions energy: -867.997 where: short stacking energy: -385.773 Base-Backbone interact. energy: -0.114 local terms energy: -401.760154 where: bonds (distance) C4'-P energy: -70.444 bonds (distance) P-C4' energy: -79.850 flat angles C4'-P-C4' energy: -87.103 flat angles P-C4'-P energy: -56.944 tors. eta vs tors. theta energy: -107.419 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -1248.681500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.681500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.108724 (E_RNA) where: Base-Base interactions energy: -866.861 where: short stacking energy: -373.503 Base-Backbone interact. energy: -1.947 local terms energy: -380.301195 where: bonds (distance) C4'-P energy: -69.311 bonds (distance) P-C4' energy: -60.208 flat angles C4'-P-C4' energy: -79.622 flat angles P-C4'-P energy: -56.136 tors. eta vs tors. theta energy: -115.025 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -1184.337844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.337844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.741454 (E_RNA) where: Base-Base interactions energy: -807.871 where: short stacking energy: -350.050 Base-Backbone interact. energy: 0.678 local terms energy: -378.548028 where: bonds (distance) C4'-P energy: -71.687 bonds (distance) P-C4' energy: -80.653 flat angles C4'-P-C4' energy: -76.476 flat angles P-C4'-P energy: -55.002 tors. eta vs tors. theta energy: -94.731 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -1131.188369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.188369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.366227 (E_RNA) where: Base-Base interactions energy: -778.656 where: short stacking energy: -336.271 Base-Backbone interact. energy: -1.426 local terms energy: -352.284238 where: bonds (distance) C4'-P energy: -64.858 bonds (distance) P-C4' energy: -77.457 flat angles C4'-P-C4' energy: -64.150 flat angles P-C4'-P energy: -56.224 tors. eta vs tors. theta energy: -89.595 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -1121.228607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.228607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.041549 (E_RNA) where: Base-Base interactions energy: -792.287 where: short stacking energy: -329.936 Base-Backbone interact. energy: 1.779 local terms energy: -331.534317 where: bonds (distance) C4'-P energy: -56.622 bonds (distance) P-C4' energy: -64.663 flat angles C4'-P-C4' energy: -68.029 flat angles P-C4'-P energy: -54.402 tors. eta vs tors. theta energy: -87.819 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -1066.525370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.525370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.937134 (E_RNA) where: Base-Base interactions energy: -730.209 where: short stacking energy: -296.604 Base-Backbone interact. energy: 1.237 local terms energy: -338.964731 where: bonds (distance) C4'-P energy: -64.930 bonds (distance) P-C4' energy: -66.128 flat angles C4'-P-C4' energy: -69.542 flat angles P-C4'-P energy: -56.289 tors. eta vs tors. theta energy: -82.076 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -1048.513118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.513118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.617328 (E_RNA) where: Base-Base interactions energy: -709.723 where: short stacking energy: -290.042 Base-Backbone interact. energy: 1.984 local terms energy: -342.878529 where: bonds (distance) C4'-P energy: -63.684 bonds (distance) P-C4' energy: -68.006 flat angles C4'-P-C4' energy: -76.911 flat angles P-C4'-P energy: -52.611 tors. eta vs tors. theta energy: -81.666 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -1014.782155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.782155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.521851 (E_RNA) where: Base-Base interactions energy: -718.127 where: short stacking energy: -299.656 Base-Backbone interact. energy: -0.939 local terms energy: -296.456264 where: bonds (distance) C4'-P energy: -63.601 bonds (distance) P-C4' energy: -44.216 flat angles C4'-P-C4' energy: -66.830 flat angles P-C4'-P energy: -45.051 tors. eta vs tors. theta energy: -76.758 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1368.738219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.738219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.945378 (E_RNA) where: Base-Base interactions energy: -937.056 where: short stacking energy: -431.236 Base-Backbone interact. energy: 0.039 local terms energy: -431.928955 where: bonds (distance) C4'-P energy: -76.347 bonds (distance) P-C4' energy: -75.034 flat angles C4'-P-C4' energy: -90.489 flat angles P-C4'-P energy: -63.980 tors. eta vs tors. theta energy: -126.079 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -1346.891302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.891302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.440434 (E_RNA) where: Base-Base interactions energy: -910.365 where: short stacking energy: -407.160 Base-Backbone interact. energy: -0.963 local terms energy: -436.113013 where: bonds (distance) C4'-P energy: -63.676 bonds (distance) P-C4' energy: -82.254 flat angles C4'-P-C4' energy: -93.357 flat angles P-C4'-P energy: -70.693 tors. eta vs tors. theta energy: -126.133 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -1290.107621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.107621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.418762 (E_RNA) where: Base-Base interactions energy: -874.966 where: short stacking energy: -391.747 Base-Backbone interact. energy: -0.317 local terms energy: -415.135883 where: bonds (distance) C4'-P energy: -70.718 bonds (distance) P-C4' energy: -85.369 flat angles C4'-P-C4' energy: -82.960 flat angles P-C4'-P energy: -62.015 tors. eta vs tors. theta energy: -114.073 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -1256.547386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.547386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.307600 (E_RNA) where: Base-Base interactions energy: -864.794 where: short stacking energy: -389.507 Base-Backbone interact. energy: 0.665 local terms energy: -393.178678 where: bonds (distance) C4'-P energy: -69.118 bonds (distance) P-C4' energy: -77.017 flat angles C4'-P-C4' energy: -81.846 flat angles P-C4'-P energy: -53.408 tors. eta vs tors. theta energy: -111.790 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -1198.423450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.423450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.704144 (E_RNA) where: Base-Base interactions energy: -822.439 where: short stacking energy: -357.412 Base-Backbone interact. energy: -1.064 local terms energy: -376.200579 where: bonds (distance) C4'-P energy: -55.078 bonds (distance) P-C4' energy: -78.164 flat angles C4'-P-C4' energy: -79.293 flat angles P-C4'-P energy: -58.019 tors. eta vs tors. theta energy: -105.647 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -1128.865916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.865916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.572954 (E_RNA) where: Base-Base interactions energy: -769.962 where: short stacking energy: -326.008 Base-Backbone interact. energy: -0.178 local terms energy: -359.432831 where: bonds (distance) C4'-P energy: -65.418 bonds (distance) P-C4' energy: -68.451 flat angles C4'-P-C4' energy: -82.600 flat angles P-C4'-P energy: -48.449 tors. eta vs tors. theta energy: -94.515 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -1104.703114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.703114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.717649 (E_RNA) where: Base-Base interactions energy: -774.418 where: short stacking energy: -305.658 Base-Backbone interact. energy: 2.094 local terms energy: -333.394174 where: bonds (distance) C4'-P energy: -60.185 bonds (distance) P-C4' energy: -72.355 flat angles C4'-P-C4' energy: -67.628 flat angles P-C4'-P energy: -51.061 tors. eta vs tors. theta energy: -82.165 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -1066.841025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.841025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.490455 (E_RNA) where: Base-Base interactions energy: -736.238 where: short stacking energy: -312.787 Base-Backbone interact. energy: -0.259 local terms energy: -330.993909 where: bonds (distance) C4'-P energy: -61.886 bonds (distance) P-C4' energy: -69.687 flat angles C4'-P-C4' energy: -61.857 flat angles P-C4'-P energy: -55.201 tors. eta vs tors. theta energy: -82.364 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -1051.349743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.349743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.262144 (E_RNA) where: Base-Base interactions energy: -717.793 where: short stacking energy: -289.382 Base-Backbone interact. energy: -1.313 local terms energy: -333.156434 where: bonds (distance) C4'-P energy: -69.179 bonds (distance) P-C4' energy: -67.203 flat angles C4'-P-C4' energy: -66.541 flat angles P-C4'-P energy: -51.176 tors. eta vs tors. theta energy: -79.057 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -1007.721332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.721332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.965049 (E_RNA) where: Base-Base interactions energy: -706.560 where: short stacking energy: -297.463 Base-Backbone interact. energy: -0.125 local terms energy: -303.280163 where: bonds (distance) C4'-P energy: -56.007 bonds (distance) P-C4' energy: -60.454 flat angles C4'-P-C4' energy: -68.467 flat angles P-C4'-P energy: -49.562 tors. eta vs tors. theta energy: -68.790 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1375.708949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.708949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.231976 (E_RNA) where: Base-Base interactions energy: -950.641 where: short stacking energy: -418.824 Base-Backbone interact. energy: -1.279 local terms energy: -424.312509 where: bonds (distance) C4'-P energy: -72.877 bonds (distance) P-C4' energy: -80.048 flat angles C4'-P-C4' energy: -85.683 flat angles P-C4'-P energy: -61.430 tors. eta vs tors. theta energy: -124.274 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -1324.597254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.597254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.243680 (E_RNA) where: Base-Base interactions energy: -904.657 where: short stacking energy: -405.807 Base-Backbone interact. energy: -0.168 local terms energy: -420.418491 where: bonds (distance) C4'-P energy: -75.535 bonds (distance) P-C4' energy: -80.474 flat angles C4'-P-C4' energy: -86.865 flat angles P-C4'-P energy: -58.178 tors. eta vs tors. theta energy: -119.367 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -1284.915633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.915633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.567267 (E_RNA) where: Base-Base interactions energy: -875.657 where: short stacking energy: -382.834 Base-Backbone interact. energy: -0.979 local terms energy: -408.932128 where: bonds (distance) C4'-P energy: -63.550 bonds (distance) P-C4' energy: -90.777 flat angles C4'-P-C4' energy: -84.229 flat angles P-C4'-P energy: -58.163 tors. eta vs tors. theta energy: -112.213 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -1266.230396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.230396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.566084 (E_RNA) where: Base-Base interactions energy: -863.403 where: short stacking energy: -379.657 Base-Backbone interact. energy: -0.853 local terms energy: -402.310597 where: bonds (distance) C4'-P energy: -75.622 bonds (distance) P-C4' energy: -74.792 flat angles C4'-P-C4' energy: -85.447 flat angles P-C4'-P energy: -57.700 tors. eta vs tors. theta energy: -108.749 Dist. restrs. and SS energy: 0.336 (S_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: 87 Temperature: 1.100000 Total energy: -1187.756231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.756231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.071758 (E_RNA) where: Base-Base interactions energy: -814.714 where: short stacking energy: -348.241 Base-Backbone interact. energy: -0.160 local terms energy: -373.197983 where: bonds (distance) C4'-P energy: -68.987 bonds (distance) P-C4' energy: -78.520 flat angles C4'-P-C4' energy: -77.204 flat angles P-C4'-P energy: -47.416 tors. eta vs tors. theta energy: -101.070 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -1133.216311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.216311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.704598 (E_RNA) where: Base-Base interactions energy: -786.476 where: short stacking energy: -340.623 Base-Backbone interact. energy: 0.932 local terms energy: -348.161244 where: bonds (distance) C4'-P energy: -56.142 bonds (distance) P-C4' energy: -72.153 flat angles C4'-P-C4' energy: -68.274 flat angles P-C4'-P energy: -52.382 tors. eta vs tors. theta energy: -99.209 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -1134.612509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.612509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.427039 (E_RNA) where: Base-Base interactions energy: -769.999 where: short stacking energy: -321.444 Base-Backbone interact. energy: -0.841 local terms energy: -364.587601 where: bonds (distance) C4'-P energy: -70.039 bonds (distance) P-C4' energy: -63.175 flat angles C4'-P-C4' energy: -81.201 flat angles P-C4'-P energy: -54.903 tors. eta vs tors. theta energy: -95.269 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -1096.321284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.321284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.161558 (E_RNA) where: Base-Base interactions energy: -763.332 where: short stacking energy: -302.305 Base-Backbone interact. energy: -0.432 local terms energy: -333.397888 where: bonds (distance) C4'-P energy: -61.287 bonds (distance) P-C4' energy: -61.614 flat angles C4'-P-C4' energy: -75.396 flat angles P-C4'-P energy: -58.824 tors. eta vs tors. theta energy: -76.278 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -1043.247498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.247498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.051100 (E_RNA) where: Base-Base interactions energy: -724.710 where: short stacking energy: -317.927 Base-Backbone interact. energy: -0.765 local terms energy: -318.576496 where: bonds (distance) C4'-P energy: -48.462 bonds (distance) P-C4' energy: -50.651 flat angles C4'-P-C4' energy: -83.937 flat angles P-C4'-P energy: -43.107 tors. eta vs tors. theta energy: -92.420 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -1005.049989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.049989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.929341 (E_RNA) where: Base-Base interactions energy: -718.517 where: short stacking energy: -310.694 Base-Backbone interact. energy: -0.826 local terms energy: -287.586225 where: bonds (distance) C4'-P energy: -66.950 bonds (distance) P-C4' energy: -47.273 flat angles C4'-P-C4' energy: -68.070 flat angles P-C4'-P energy: -32.488 tors. eta vs tors. theta energy: -72.806 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1358.163684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.163684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.284374 (E_RNA) where: Base-Base interactions energy: -952.015 where: short stacking energy: -410.823 Base-Backbone interact. energy: -0.278 local terms energy: -405.991193 where: bonds (distance) C4'-P energy: -68.960 bonds (distance) P-C4' energy: -74.422 flat angles C4'-P-C4' energy: -85.454 flat angles P-C4'-P energy: -56.825 tors. eta vs tors. theta energy: -120.331 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -1316.273708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.273708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.732928 (E_RNA) where: Base-Base interactions energy: -914.270 where: short stacking energy: -410.676 Base-Backbone interact. energy: -0.349 local terms energy: -402.113900 where: bonds (distance) C4'-P energy: -74.080 bonds (distance) P-C4' energy: -65.972 flat angles C4'-P-C4' energy: -87.726 flat angles P-C4'-P energy: -59.169 tors. eta vs tors. theta energy: -115.167 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -1281.388311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.388311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.722652 (E_RNA) where: Base-Base interactions energy: -888.074 where: short stacking energy: -381.029 Base-Backbone interact. energy: -0.730 local terms energy: -392.918758 where: bonds (distance) C4'-P energy: -68.532 bonds (distance) P-C4' energy: -79.856 flat angles C4'-P-C4' energy: -83.688 flat angles P-C4'-P energy: -53.851 tors. eta vs tors. theta energy: -106.992 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -1207.929528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.929528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.769836 (E_RNA) where: Base-Base interactions energy: -830.477 where: short stacking energy: -350.949 Base-Backbone interact. energy: -0.534 local terms energy: -377.758761 where: bonds (distance) C4'-P energy: -72.382 bonds (distance) P-C4' energy: -74.708 flat angles C4'-P-C4' energy: -80.501 flat angles P-C4'-P energy: -53.502 tors. eta vs tors. theta energy: -96.666 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -1183.237497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.237497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.205576 (E_RNA) where: Base-Base interactions energy: -808.829 where: short stacking energy: -346.590 Base-Backbone interact. energy: -1.447 local terms energy: -373.929604 where: bonds (distance) C4'-P energy: -70.650 bonds (distance) P-C4' energy: -84.188 flat angles C4'-P-C4' energy: -68.893 flat angles P-C4'-P energy: -53.957 tors. eta vs tors. theta energy: -96.241 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -1154.126060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.126060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.015992 (E_RNA) where: Base-Base interactions energy: -797.724 where: short stacking energy: -340.396 Base-Backbone interact. energy: -0.231 local terms energy: -357.060994 where: bonds (distance) C4'-P energy: -63.530 bonds (distance) P-C4' energy: -66.559 flat angles C4'-P-C4' energy: -72.281 flat angles P-C4'-P energy: -52.751 tors. eta vs tors. theta energy: -101.939 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -1122.257264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.257264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.126691 (E_RNA) where: Base-Base interactions energy: -780.953 where: short stacking energy: -322.477 Base-Backbone interact. energy: 0.827 local terms energy: -344.000440 where: bonds (distance) C4'-P energy: -66.892 bonds (distance) P-C4' energy: -64.111 flat angles C4'-P-C4' energy: -75.145 flat angles P-C4'-P energy: -49.523 tors. eta vs tors. theta energy: -88.330 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -1076.269637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.269637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.857687 (E_RNA) where: Base-Base interactions energy: -750.923 where: short stacking energy: -314.257 Base-Backbone interact. energy: 0.157 local terms energy: -327.091378 where: bonds (distance) C4'-P energy: -56.022 bonds (distance) P-C4' energy: -61.113 flat angles C4'-P-C4' energy: -78.120 flat angles P-C4'-P energy: -48.831 tors. eta vs tors. theta energy: -83.006 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -1040.187740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.187740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.452260 (E_RNA) where: Base-Base interactions energy: -720.179 where: short stacking energy: -292.556 Base-Backbone interact. energy: 1.467 local terms energy: -323.739568 where: bonds (distance) C4'-P energy: -56.270 bonds (distance) P-C4' energy: -69.074 flat angles C4'-P-C4' energy: -70.036 flat angles P-C4'-P energy: -48.823 tors. eta vs tors. theta energy: -79.537 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -1009.474023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.474023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.299780 (E_RNA) where: Base-Base interactions energy: -719.874 where: short stacking energy: -301.841 Base-Backbone interact. energy: -1.702 local terms energy: -288.724341 where: bonds (distance) C4'-P energy: -41.432 bonds (distance) P-C4' energy: -62.269 flat angles C4'-P-C4' energy: -65.692 flat angles P-C4'-P energy: -41.408 tors. eta vs tors. theta energy: -77.924 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -1363.770246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.770246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.267361 (E_RNA) where: Base-Base interactions energy: -931.629 where: short stacking energy: -410.866 Base-Backbone interact. energy: -0.368 local terms energy: -432.270668 where: bonds (distance) C4'-P energy: -79.834 bonds (distance) P-C4' energy: -78.012 flat angles C4'-P-C4' energy: -85.038 flat angles P-C4'-P energy: -66.274 tors. eta vs tors. theta energy: -123.112 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -1319.075045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.075045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.507004 (E_RNA) where: Base-Base interactions energy: -906.586 where: short stacking energy: -414.444 Base-Backbone interact. energy: -0.506 local terms energy: -412.414912 where: bonds (distance) C4'-P energy: -76.464 bonds (distance) P-C4' energy: -60.056 flat angles C4'-P-C4' energy: -88.596 flat angles P-C4'-P energy: -64.848 tors. eta vs tors. theta energy: -122.451 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -1299.043797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.043797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.029313 (E_RNA) where: Base-Base interactions energy: -896.027 where: short stacking energy: -405.124 Base-Backbone interact. energy: -0.791 local terms energy: -403.211249 where: bonds (distance) C4'-P energy: -69.289 bonds (distance) P-C4' energy: -71.247 flat angles C4'-P-C4' energy: -82.015 flat angles P-C4'-P energy: -63.239 tors. eta vs tors. theta energy: -117.422 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -1241.369457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.369457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.891798 (E_RNA) where: Base-Base interactions energy: -852.323 where: short stacking energy: -385.146 Base-Backbone interact. energy: -1.169 local terms energy: -388.399491 where: bonds (distance) C4'-P energy: -58.220 bonds (distance) P-C4' energy: -70.719 flat angles C4'-P-C4' energy: -83.353 flat angles P-C4'-P energy: -57.235 tors. eta vs tors. theta energy: -118.871 Dist. restrs. and SS energy: 0.522 (S_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: 89 Temperature: 1.100000 Total energy: -1200.181870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.181870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.634151 (E_RNA) where: Base-Base interactions energy: -813.285 where: short stacking energy: -352.585 Base-Backbone interact. energy: 0.607 local terms energy: -388.955960 where: bonds (distance) C4'-P energy: -79.808 bonds (distance) P-C4' energy: -72.472 flat angles C4'-P-C4' energy: -84.308 flat angles P-C4'-P energy: -49.794 tors. eta vs tors. theta energy: -102.574 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -1162.434787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.434787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.013107 (E_RNA) where: Base-Base interactions energy: -788.623 where: short stacking energy: -332.775 Base-Backbone interact. energy: 4.156 local terms energy: -378.545877 where: bonds (distance) C4'-P energy: -76.822 bonds (distance) P-C4' energy: -65.650 flat angles C4'-P-C4' energy: -79.971 flat angles P-C4'-P energy: -59.222 tors. eta vs tors. theta energy: -96.881 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -1143.525781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.525781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.613273 (E_RNA) where: Base-Base interactions energy: -781.485 where: short stacking energy: -308.574 Base-Backbone interact. energy: -0.323 local terms energy: -361.805807 where: bonds (distance) C4'-P energy: -67.562 bonds (distance) P-C4' energy: -68.717 flat angles C4'-P-C4' energy: -76.503 flat angles P-C4'-P energy: -53.926 tors. eta vs tors. theta energy: -95.097 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -1083.056344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.056344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.796432 (E_RNA) where: Base-Base interactions energy: -759.479 where: short stacking energy: -310.090 Base-Backbone interact. energy: 1.556 local terms energy: -325.874240 where: bonds (distance) C4'-P energy: -49.334 bonds (distance) P-C4' energy: -64.292 flat angles C4'-P-C4' energy: -85.271 flat angles P-C4'-P energy: -37.310 tors. eta vs tors. theta energy: -89.667 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -1091.230578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.230578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.143783 (E_RNA) where: Base-Base interactions energy: -752.222 where: short stacking energy: -318.285 Base-Backbone interact. energy: 1.945 local terms energy: -341.867142 where: bonds (distance) C4'-P energy: -62.126 bonds (distance) P-C4' energy: -66.139 flat angles C4'-P-C4' energy: -73.996 flat angles P-C4'-P energy: -44.462 tors. eta vs tors. theta energy: -95.144 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -1015.178642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.178642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.443787 (E_RNA) where: Base-Base interactions energy: -713.026 where: short stacking energy: -290.103 Base-Backbone interact. energy: -1.526 local terms energy: -301.891697 where: bonds (distance) C4'-P energy: -48.714 bonds (distance) P-C4' energy: -57.021 flat angles C4'-P-C4' energy: -71.769 flat angles P-C4'-P energy: -40.914 tors. eta vs tors. theta energy: -83.474 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -1368.538832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.538832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.001281 (E_RNA) where: Base-Base interactions energy: -944.699 where: short stacking energy: -442.082 Base-Backbone interact. energy: 3.481 local terms energy: -427.783636 where: bonds (distance) C4'-P energy: -75.309 bonds (distance) P-C4' energy: -72.180 flat angles C4'-P-C4' energy: -84.663 flat angles P-C4'-P energy: -62.409 tors. eta vs tors. theta energy: -133.222 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -1328.990477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.990477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.561364 (E_RNA) where: Base-Base interactions energy: -919.639 where: short stacking energy: -398.068 Base-Backbone interact. energy: -0.683 local terms energy: -409.239391 where: bonds (distance) C4'-P energy: -71.352 bonds (distance) P-C4' energy: -68.979 flat angles C4'-P-C4' energy: -87.386 flat angles P-C4'-P energy: -63.798 tors. eta vs tors. theta energy: -117.726 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. 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: -1312.155305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.155305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.319171 (E_RNA) where: Base-Base interactions energy: -906.598 where: short stacking energy: -383.230 Base-Backbone interact. energy: -0.975 local terms energy: -405.746706 where: bonds (distance) C4'-P energy: -77.733 bonds (distance) P-C4' energy: -65.772 flat angles C4'-P-C4' energy: -86.860 flat angles P-C4'-P energy: -60.007 tors. eta vs tors. theta energy: -115.375 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -1265.384344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.384344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.753217 (E_RNA) where: Base-Base interactions energy: -890.278 where: short stacking energy: -404.789 Base-Backbone interact. energy: -0.500 local terms energy: -374.974633 where: bonds (distance) C4'-P energy: -58.847 bonds (distance) P-C4' energy: -68.270 flat angles C4'-P-C4' energy: -84.776 flat angles P-C4'-P energy: -55.420 tors. eta vs tors. theta energy: -107.661 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -1202.853513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.853513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.305807 (E_RNA) where: Base-Base interactions energy: -815.754 where: short stacking energy: -365.260 Base-Backbone interact. energy: -0.718 local terms energy: -386.834348 where: bonds (distance) C4'-P energy: -64.663 bonds (distance) P-C4' energy: -73.003 flat angles C4'-P-C4' energy: -87.235 flat angles P-C4'-P energy: -59.435 tors. eta vs tors. theta energy: -102.498 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -1146.519787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.519787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.103775 (E_RNA) where: Base-Base interactions energy: -806.451 where: short stacking energy: -354.786 Base-Backbone interact. energy: -0.696 local terms energy: -340.956976 where: bonds (distance) C4'-P energy: -46.980 bonds (distance) P-C4' energy: -63.914 flat angles C4'-P-C4' energy: -78.777 flat angles P-C4'-P energy: -49.045 tors. eta vs tors. theta energy: -102.241 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -1110.560607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.560607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.839914 (E_RNA) where: Base-Base interactions energy: -774.295 where: short stacking energy: -316.312 Base-Backbone interact. energy: -1.859 local terms energy: -335.685779 where: bonds (distance) C4'-P energy: -65.034 bonds (distance) P-C4' energy: -76.802 flat angles C4'-P-C4' energy: -73.565 flat angles P-C4'-P energy: -40.482 tors. eta vs tors. theta energy: -79.802 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -1097.986273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.986273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.029538 (E_RNA) where: Base-Base interactions energy: -753.017 where: short stacking energy: -322.675 Base-Backbone interact. energy: -0.427 local terms energy: -345.584810 where: bonds (distance) C4'-P energy: -69.081 bonds (distance) P-C4' energy: -70.689 flat angles C4'-P-C4' energy: -70.684 flat angles P-C4'-P energy: -50.566 tors. eta vs tors. theta energy: -84.565 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -1065.765014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.765014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.002949 (E_RNA) where: Base-Base interactions energy: -766.992 where: short stacking energy: -325.808 Base-Backbone interact. energy: -0.783 local terms energy: -299.228520 where: bonds (distance) C4'-P energy: -52.853 bonds (distance) P-C4' energy: -50.725 flat angles C4'-P-C4' energy: -63.047 flat angles P-C4'-P energy: -44.447 tors. eta vs tors. theta energy: -88.157 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -1033.410228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.410228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.336262 (E_RNA) where: Base-Base interactions energy: -716.512 where: short stacking energy: -299.753 Base-Backbone interact. energy: 1.267 local terms energy: -320.091378 where: bonds (distance) C4'-P energy: -59.706 bonds (distance) P-C4' energy: -62.498 flat angles C4'-P-C4' energy: -74.489 flat angles P-C4'-P energy: -37.723 tors. eta vs tors. theta energy: -85.674 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -1341.927831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.927831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.236862 (E_RNA) where: Base-Base interactions energy: -924.471 where: short stacking energy: -422.548 Base-Backbone interact. energy: -0.824 local terms energy: -416.941443 where: bonds (distance) C4'-P energy: -79.027 bonds (distance) P-C4' energy: -69.293 flat angles C4'-P-C4' energy: -79.901 flat angles P-C4'-P energy: -62.259 tors. eta vs tors. theta energy: -126.461 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -1324.083899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.083899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.645467 (E_RNA) where: Base-Base interactions energy: -901.849 where: short stacking energy: -412.174 Base-Backbone interact. energy: -2.618 local terms energy: -420.178612 where: bonds (distance) C4'-P energy: -80.094 bonds (distance) P-C4' energy: -64.767 flat angles C4'-P-C4' energy: -89.506 flat angles P-C4'-P energy: -60.459 tors. eta vs tors. theta energy: -125.353 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -1298.291470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.291470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.976750 (E_RNA) where: Base-Base interactions energy: -884.015 where: short stacking energy: -385.451 Base-Backbone interact. energy: -1.206 local terms energy: -414.756005 where: bonds (distance) C4'-P energy: -74.433 bonds (distance) P-C4' energy: -75.779 flat angles C4'-P-C4' energy: -91.730 flat angles P-C4'-P energy: -52.080 tors. eta vs tors. theta energy: -120.734 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -1244.321067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.321067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.553301 (E_RNA) where: Base-Base interactions energy: -858.475 where: short stacking energy: -371.201 Base-Backbone interact. energy: -0.259 local terms energy: -385.819304 where: bonds (distance) C4'-P energy: -76.287 bonds (distance) P-C4' energy: -72.190 flat angles C4'-P-C4' energy: -80.859 flat angles P-C4'-P energy: -54.609 tors. eta vs tors. theta energy: -101.874 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -1218.445686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.445686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.111903 (E_RNA) where: Base-Base interactions energy: -849.377 where: short stacking energy: -346.911 Base-Backbone interact. energy: -2.448 local terms energy: -368.287381 where: bonds (distance) C4'-P energy: -63.502 bonds (distance) P-C4' energy: -68.957 flat angles C4'-P-C4' energy: -82.808 flat angles P-C4'-P energy: -41.545 tors. eta vs tors. theta energy: -111.475 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -1168.799483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.799483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.465492 (E_RNA) where: Base-Base interactions energy: -796.982 where: short stacking energy: -346.577 Base-Backbone interact. energy: -0.362 local terms energy: -372.121435 where: bonds (distance) C4'-P energy: -67.989 bonds (distance) P-C4' energy: -73.101 flat angles C4'-P-C4' energy: -81.924 flat angles P-C4'-P energy: -50.296 tors. eta vs tors. theta energy: -98.812 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -1119.534842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.534842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.949138 (E_RNA) where: Base-Base interactions energy: -773.564 where: short stacking energy: -336.659 Base-Backbone interact. energy: -0.991 local terms energy: -345.394470 where: bonds (distance) C4'-P energy: -65.812 bonds (distance) P-C4' energy: -61.455 flat angles C4'-P-C4' energy: -77.920 flat angles P-C4'-P energy: -52.333 tors. eta vs tors. theta energy: -87.875 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -1075.169520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.169520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.501384 (E_RNA) where: Base-Base interactions energy: -741.184 where: short stacking energy: -316.273 Base-Backbone interact. energy: 0.098 local terms energy: -335.415856 where: bonds (distance) C4'-P energy: -61.038 bonds (distance) P-C4' energy: -69.295 flat angles C4'-P-C4' energy: -74.124 flat angles P-C4'-P energy: -46.730 tors. eta vs tors. theta energy: -84.229 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -1047.789266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.789266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.149085 (E_RNA) where: Base-Base interactions energy: -737.265 where: short stacking energy: -296.664 Base-Backbone interact. energy: 0.739 local terms energy: -312.623335 where: bonds (distance) C4'-P energy: -46.193 bonds (distance) P-C4' energy: -54.287 flat angles C4'-P-C4' energy: -69.924 flat angles P-C4'-P energy: -50.055 tors. eta vs tors. theta energy: -92.165 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -1013.788227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.788227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.266315 (E_RNA) where: Base-Base interactions energy: -705.141 where: short stacking energy: -294.397 Base-Backbone interact. energy: -1.656 local terms energy: -308.469704 where: bonds (distance) C4'-P energy: -56.285 bonds (distance) P-C4' energy: -64.086 flat angles C4'-P-C4' energy: -71.102 flat angles P-C4'-P energy: -37.638 tors. eta vs tors. theta energy: -79.358 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1354.350233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.350233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.767970 (E_RNA) where: Base-Base interactions energy: -919.475 where: short stacking energy: -407.789 Base-Backbone interact. energy: -3.188 local terms energy: -432.105337 where: bonds (distance) C4'-P energy: -78.283 bonds (distance) P-C4' energy: -67.290 flat angles C4'-P-C4' energy: -94.777 flat angles P-C4'-P energy: -71.426 tors. eta vs tors. theta energy: -120.329 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -1307.931317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.931317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.063845 (E_RNA) where: Base-Base interactions energy: -891.395 where: short stacking energy: -422.464 Base-Backbone interact. energy: 0.089 local terms energy: -417.757722 where: bonds (distance) C4'-P energy: -69.911 bonds (distance) P-C4' energy: -68.735 flat angles C4'-P-C4' energy: -88.763 flat angles P-C4'-P energy: -60.850 tors. eta vs tors. theta energy: -129.499 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -1330.359025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.359025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.083410 (E_RNA) where: Base-Base interactions energy: -933.764 where: short stacking energy: -408.991 Base-Backbone interact. energy: 1.719 local terms energy: -400.038953 where: bonds (distance) C4'-P energy: -69.154 bonds (distance) P-C4' energy: -63.019 flat angles C4'-P-C4' energy: -84.646 flat angles P-C4'-P energy: -53.207 tors. eta vs tors. theta energy: -130.014 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -1205.035647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.035647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.076475 (E_RNA) where: Base-Base interactions energy: -832.504 where: short stacking energy: -377.155 Base-Backbone interact. energy: -1.666 local terms energy: -371.905925 where: bonds (distance) C4'-P energy: -68.143 bonds (distance) P-C4' energy: -67.649 flat angles C4'-P-C4' energy: -80.027 flat angles P-C4'-P energy: -54.346 tors. eta vs tors. theta energy: -101.741 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -1198.683541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.683541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.634152 (E_RNA) where: Base-Base interactions energy: -818.945 where: short stacking energy: -353.892 Base-Backbone interact. energy: -2.222 local terms energy: -378.467613 where: bonds (distance) C4'-P energy: -62.239 bonds (distance) P-C4' energy: -68.616 flat angles C4'-P-C4' energy: -81.488 flat angles P-C4'-P energy: -57.580 tors. eta vs tors. theta energy: -108.545 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -1153.783201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.783201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.644083 (E_RNA) where: Base-Base interactions energy: -806.344 where: short stacking energy: -350.051 Base-Backbone interact. energy: -0.476 local terms energy: -347.823302 where: bonds (distance) C4'-P energy: -62.843 bonds (distance) P-C4' energy: -66.240 flat angles C4'-P-C4' energy: -84.372 flat angles P-C4'-P energy: -28.179 tors. eta vs tors. theta energy: -106.189 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -1126.305410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.305410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.971523 (E_RNA) where: Base-Base interactions energy: -786.285 where: short stacking energy: -336.599 Base-Backbone interact. energy: -0.670 local terms energy: -340.016468 where: bonds (distance) C4'-P energy: -61.097 bonds (distance) P-C4' energy: -62.826 flat angles C4'-P-C4' energy: -70.419 flat angles P-C4'-P energy: -53.893 tors. eta vs tors. theta energy: -91.781 Dist. restrs. and SS energy: 0.666 (S_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: 92 Temperature: 1.250000 Total energy: -1059.305779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.305779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.096264 (E_RNA) where: Base-Base interactions energy: -732.228 where: short stacking energy: -311.431 Base-Backbone interact. energy: -1.019 local terms energy: -326.849894 where: bonds (distance) C4'-P energy: -54.266 bonds (distance) P-C4' energy: -68.089 flat angles C4'-P-C4' energy: -69.820 flat angles P-C4'-P energy: -50.047 tors. eta vs tors. theta energy: -84.627 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -1048.284854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.284854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.695260 (E_RNA) where: Base-Base interactions energy: -736.275 where: short stacking energy: -295.036 Base-Backbone interact. energy: -1.331 local terms energy: -311.089269 where: bonds (distance) C4'-P energy: -53.992 bonds (distance) P-C4' energy: -55.736 flat angles C4'-P-C4' energy: -71.329 flat angles P-C4'-P energy: -47.531 tors. eta vs tors. theta energy: -82.501 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -1047.408781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.408781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.450600 (E_RNA) where: Base-Base interactions energy: -724.038 where: short stacking energy: -295.225 Base-Backbone interact. energy: 2.149 local terms energy: -326.562030 where: bonds (distance) C4'-P energy: -58.258 bonds (distance) P-C4' energy: -62.501 flat angles C4'-P-C4' energy: -70.958 flat angles P-C4'-P energy: -48.861 tors. eta vs tors. theta energy: -85.984 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1360.839263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.839263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.601907 (E_RNA) where: Base-Base interactions energy: -928.219 where: short stacking energy: -423.026 Base-Backbone interact. energy: -1.350 local terms energy: -432.033252 where: bonds (distance) C4'-P energy: -78.588 bonds (distance) P-C4' energy: -77.191 flat angles C4'-P-C4' energy: -87.138 flat angles P-C4'-P energy: -63.881 tors. eta vs tors. theta energy: -125.234 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -1357.334000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.334000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.775135 (E_RNA) where: Base-Base interactions energy: -921.296 where: short stacking energy: -416.251 Base-Backbone interact. energy: -0.657 local terms energy: -435.821506 where: bonds (distance) C4'-P energy: -81.342 bonds (distance) P-C4' energy: -68.450 flat angles C4'-P-C4' energy: -85.241 flat angles P-C4'-P energy: -66.435 tors. eta vs tors. theta energy: -134.355 Dist. restrs. and SS energy: 0.441 (S_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: 93 Temperature: 1.000000 Total energy: -1269.442447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.442447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.072288 (E_RNA) where: Base-Base interactions energy: -890.312 where: short stacking energy: -384.041 Base-Backbone interact. energy: -0.696 local terms energy: -379.063818 where: bonds (distance) C4'-P energy: -70.661 bonds (distance) P-C4' energy: -61.868 flat angles C4'-P-C4' energy: -86.204 flat angles P-C4'-P energy: -52.358 tors. eta vs tors. theta energy: -107.972 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -1223.255601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.255601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.947829 (E_RNA) where: Base-Base interactions energy: -845.822 where: short stacking energy: -370.412 Base-Backbone interact. energy: -2.253 local terms energy: -375.873323 where: bonds (distance) C4'-P energy: -68.598 bonds (distance) P-C4' energy: -78.235 flat angles C4'-P-C4' energy: -82.307 flat angles P-C4'-P energy: -47.641 tors. eta vs tors. theta energy: -99.093 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -1192.114192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.114192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.717028 (E_RNA) where: Base-Base interactions energy: -844.815 where: short stacking energy: -360.241 Base-Backbone interact. energy: 2.900 local terms energy: -350.801606 where: bonds (distance) C4'-P energy: -63.865 bonds (distance) P-C4' energy: -68.363 flat angles C4'-P-C4' energy: -71.548 flat angles P-C4'-P energy: -56.153 tors. eta vs tors. theta energy: -90.873 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -1169.895499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.895499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.608697 (E_RNA) where: Base-Base interactions energy: -799.192 where: short stacking energy: -364.694 Base-Backbone interact. energy: -0.642 local terms energy: -370.774639 where: bonds (distance) C4'-P energy: -66.182 bonds (distance) P-C4' energy: -66.825 flat angles C4'-P-C4' energy: -79.514 flat angles P-C4'-P energy: -53.203 tors. eta vs tors. theta energy: -105.052 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -1137.761658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.761658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.402357 (E_RNA) where: Base-Base interactions energy: -785.062 where: short stacking energy: -335.794 Base-Backbone interact. energy: 0.387 local terms energy: -353.727874 where: bonds (distance) C4'-P energy: -63.867 bonds (distance) P-C4' energy: -51.835 flat angles C4'-P-C4' energy: -78.820 flat angles P-C4'-P energy: -58.085 tors. eta vs tors. theta energy: -101.121 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -1111.609805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.609805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.631127 (E_RNA) where: Base-Base interactions energy: -769.956 where: short stacking energy: -329.387 Base-Backbone interact. energy: 1.121 local terms energy: -343.795552 where: bonds (distance) C4'-P energy: -70.880 bonds (distance) P-C4' energy: -64.539 flat angles C4'-P-C4' energy: -79.583 flat angles P-C4'-P energy: -43.900 tors. eta vs tors. theta energy: -84.894 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -1058.394704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.394704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.091762 (E_RNA) where: Base-Base interactions energy: -716.703 where: short stacking energy: -296.130 Base-Backbone interact. energy: 1.170 local terms energy: -343.558701 where: bonds (distance) C4'-P energy: -67.971 bonds (distance) P-C4' energy: -62.858 flat angles C4'-P-C4' energy: -74.039 flat angles P-C4'-P energy: -53.297 tors. eta vs tors. theta energy: -85.393 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -1032.352401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.352401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.736105 (E_RNA) where: Base-Base interactions energy: -720.668 where: short stacking energy: -291.281 Base-Backbone interact. energy: -0.260 local terms energy: -312.808334 where: bonds (distance) C4'-P energy: -53.483 bonds (distance) P-C4' energy: -40.383 flat angles C4'-P-C4' energy: -81.699 flat angles P-C4'-P energy: -51.798 tors. eta vs tors. theta energy: -85.445 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1379.452321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.452321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.008808 (E_RNA) where: Base-Base interactions energy: -952.404 where: short stacking energy: -427.315 Base-Backbone interact. energy: -1.399 local terms energy: -426.205996 where: bonds (distance) C4'-P energy: -74.071 bonds (distance) P-C4' energy: -76.243 flat angles C4'-P-C4' energy: -92.416 flat angles P-C4'-P energy: -59.658 tors. eta vs tors. theta energy: -123.818 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -1348.204819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.204819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.712647 (E_RNA) where: Base-Base interactions energy: -946.985 where: short stacking energy: -421.716 Base-Backbone interact. energy: 0.090 local terms energy: -401.817182 where: bonds (distance) C4'-P energy: -70.139 bonds (distance) P-C4' energy: -66.533 flat angles C4'-P-C4' energy: -79.412 flat angles P-C4'-P energy: -65.541 tors. eta vs tors. theta energy: -120.192 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -1278.932913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.932913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.939374 (E_RNA) where: Base-Base interactions energy: -877.892 where: short stacking energy: -385.358 Base-Backbone interact. energy: -1.038 local terms energy: -401.009133 where: bonds (distance) C4'-P energy: -69.040 bonds (distance) P-C4' energy: -80.685 flat angles C4'-P-C4' energy: -91.937 flat angles P-C4'-P energy: -49.491 tors. eta vs tors. theta energy: -109.856 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -1227.348788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.348788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.093003 (E_RNA) where: Base-Base interactions energy: -853.529 where: short stacking energy: -392.811 Base-Backbone interact. energy: -0.129 local terms energy: -374.435134 where: bonds (distance) C4'-P energy: -60.468 bonds (distance) P-C4' energy: -74.788 flat angles C4'-P-C4' energy: -81.777 flat angles P-C4'-P energy: -51.004 tors. eta vs tors. theta energy: -106.398 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -1232.102801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.102801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.232762 (E_RNA) where: Base-Base interactions energy: -861.377 where: short stacking energy: -374.492 Base-Backbone interact. energy: -2.103 local terms energy: -369.752191 where: bonds (distance) C4'-P energy: -64.456 bonds (distance) P-C4' energy: -67.656 flat angles C4'-P-C4' energy: -74.525 flat angles P-C4'-P energy: -58.293 tors. eta vs tors. theta energy: -104.822 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -1173.198611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.198611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.006748 (E_RNA) where: Base-Base interactions energy: -831.074 where: short stacking energy: -356.436 Base-Backbone interact. energy: -0.820 local terms energy: -342.112930 where: bonds (distance) C4'-P energy: -54.736 bonds (distance) P-C4' energy: -61.203 flat angles C4'-P-C4' energy: -80.605 flat angles P-C4'-P energy: -40.471 tors. eta vs tors. theta energy: -105.099 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -1146.105775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.105775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.690289 (E_RNA) where: Base-Base interactions energy: -803.537 where: short stacking energy: -346.448 Base-Backbone interact. energy: 0.062 local terms energy: -344.215921 where: bonds (distance) C4'-P energy: -61.021 bonds (distance) P-C4' energy: -74.909 flat angles C4'-P-C4' energy: -65.434 flat angles P-C4'-P energy: -44.739 tors. eta vs tors. theta energy: -98.113 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -1087.394732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.394732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.478963 (E_RNA) where: Base-Base interactions energy: -746.592 where: short stacking energy: -305.899 Base-Backbone interact. energy: 1.777 local terms energy: -343.663504 where: bonds (distance) C4'-P energy: -66.280 bonds (distance) P-C4' energy: -71.486 flat angles C4'-P-C4' energy: -77.001 flat angles P-C4'-P energy: -45.241 tors. eta vs tors. theta energy: -83.654 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -1034.304061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.304061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.870099 (E_RNA) where: Base-Base interactions energy: -708.080 where: short stacking energy: -280.580 Base-Backbone interact. energy: 0.660 local terms energy: -328.450619 where: bonds (distance) C4'-P energy: -66.789 bonds (distance) P-C4' energy: -67.257 flat angles C4'-P-C4' energy: -72.442 flat angles P-C4'-P energy: -42.932 tors. eta vs tors. theta energy: -79.032 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -998.316060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.316060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.438252 (E_RNA) where: Base-Base interactions energy: -692.445 where: short stacking energy: -279.980 Base-Backbone interact. energy: 0.265 local terms energy: -307.258747 where: bonds (distance) C4'-P energy: -52.445 bonds (distance) P-C4' energy: -66.912 flat angles C4'-P-C4' energy: -55.069 flat angles P-C4'-P energy: -56.109 tors. eta vs tors. theta energy: -76.724 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1376.353356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.353356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.812354 (E_RNA) where: Base-Base interactions energy: -938.768 where: short stacking energy: -416.295 Base-Backbone interact. energy: -0.477 local terms energy: -438.568091 where: bonds (distance) C4'-P energy: -76.511 bonds (distance) P-C4' energy: -77.145 flat angles C4'-P-C4' energy: -88.083 flat angles P-C4'-P energy: -71.744 tors. eta vs tors. theta energy: -125.085 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -1335.335284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.335284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.236228 (E_RNA) where: Base-Base interactions energy: -922.094 where: short stacking energy: -411.806 Base-Backbone interact. energy: 1.228 local terms energy: -415.370098 where: bonds (distance) C4'-P energy: -69.880 bonds (distance) P-C4' energy: -64.786 flat angles C4'-P-C4' energy: -92.978 flat angles P-C4'-P energy: -65.643 tors. eta vs tors. theta energy: -122.084 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -1259.334532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.334532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.344109 (E_RNA) where: Base-Base interactions energy: -850.565 where: short stacking energy: -363.527 Base-Backbone interact. energy: -0.991 local terms energy: -408.788026 where: bonds (distance) C4'-P energy: -80.970 bonds (distance) P-C4' energy: -78.827 flat angles C4'-P-C4' energy: -89.572 flat angles P-C4'-P energy: -61.059 tors. eta vs tors. theta energy: -98.360 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -1237.719214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.719214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.100388 (E_RNA) where: Base-Base interactions energy: -844.681 where: short stacking energy: -373.723 Base-Backbone interact. energy: 0.631 local terms energy: -395.051258 where: bonds (distance) C4'-P energy: -70.847 bonds (distance) P-C4' energy: -70.371 flat angles C4'-P-C4' energy: -80.944 flat angles P-C4'-P energy: -60.906 tors. eta vs tors. theta energy: -111.983 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -1166.944692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.944692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.487546 (E_RNA) where: Base-Base interactions energy: -790.924 where: short stacking energy: -333.014 Base-Backbone interact. energy: 0.146 local terms energy: -377.709852 where: bonds (distance) C4'-P energy: -77.420 bonds (distance) P-C4' energy: -78.233 flat angles C4'-P-C4' energy: -82.156 flat angles P-C4'-P energy: -50.674 tors. eta vs tors. theta energy: -89.226 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -1158.732130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.732130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.930694 (E_RNA) where: Base-Base interactions energy: -794.727 where: short stacking energy: -347.818 Base-Backbone interact. energy: 0.478 local terms energy: -365.681918 where: bonds (distance) C4'-P energy: -70.990 bonds (distance) P-C4' energy: -70.593 flat angles C4'-P-C4' energy: -68.931 flat angles P-C4'-P energy: -57.018 tors. eta vs tors. theta energy: -98.149 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -1140.669153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.669153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.523561 (E_RNA) where: Base-Base interactions energy: -803.553 where: short stacking energy: -339.796 Base-Backbone interact. energy: -0.262 local terms energy: -338.708562 where: bonds (distance) C4'-P energy: -75.104 bonds (distance) P-C4' energy: -58.055 flat angles C4'-P-C4' energy: -64.510 flat angles P-C4'-P energy: -43.824 tors. eta vs tors. theta energy: -97.217 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -1072.722289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.722289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.514015 (E_RNA) where: Base-Base interactions energy: -757.398 where: short stacking energy: -317.855 Base-Backbone interact. energy: 0.719 local terms energy: -316.835601 where: bonds (distance) C4'-P energy: -71.016 bonds (distance) P-C4' energy: -53.671 flat angles C4'-P-C4' energy: -72.201 flat angles P-C4'-P energy: -35.460 tors. eta vs tors. theta energy: -84.487 Dist. restrs. and SS energy: 0.792 (S_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: -1047.810646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.810646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.499364 (E_RNA) where: Base-Base interactions energy: -724.837 where: short stacking energy: -294.721 Base-Backbone interact. energy: -0.465 local terms energy: -323.197169 where: bonds (distance) C4'-P energy: -60.791 bonds (distance) P-C4' energy: -53.861 flat angles C4'-P-C4' energy: -80.896 flat angles P-C4'-P energy: -48.666 tors. eta vs tors. theta energy: -78.983 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -1008.517759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.517759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.253588 (E_RNA) where: Base-Base interactions energy: -714.191 where: short stacking energy: -284.187 Base-Backbone interact. energy: -1.250 local terms energy: -293.812758 where: bonds (distance) C4'-P energy: -49.848 bonds (distance) P-C4' energy: -53.787 flat angles C4'-P-C4' energy: -72.234 flat angles P-C4'-P energy: -46.840 tors. eta vs tors. theta energy: -71.103 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1394.121828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.121828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.100429 (E_RNA) where: Base-Base interactions energy: -950.307 where: short stacking energy: -432.132 Base-Backbone interact. energy: -2.158 local terms energy: -442.635412 where: bonds (distance) C4'-P energy: -76.610 bonds (distance) P-C4' energy: -77.165 flat angles C4'-P-C4' energy: -91.599 flat angles P-C4'-P energy: -65.669 tors. eta vs tors. theta energy: -131.591 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -1340.095467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.095467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.646603 (E_RNA) where: Base-Base interactions energy: -912.142 where: short stacking energy: -428.046 Base-Backbone interact. energy: 0.128 local terms energy: -430.633027 where: bonds (distance) C4'-P energy: -63.635 bonds (distance) P-C4' energy: -75.753 flat angles C4'-P-C4' energy: -93.238 flat angles P-C4'-P energy: -69.457 tors. eta vs tors. theta energy: -128.550 Dist. restrs. and SS energy: 2.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -1271.288257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.288257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.643759 (E_RNA) where: Base-Base interactions energy: -872.498 where: short stacking energy: -396.420 Base-Backbone interact. energy: -1.195 local terms energy: -397.950796 where: bonds (distance) C4'-P energy: -76.504 bonds (distance) P-C4' energy: -71.654 flat angles C4'-P-C4' energy: -79.903 flat angles P-C4'-P energy: -58.586 tors. eta vs tors. theta energy: -111.303 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -1250.509329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.509329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.618692 (E_RNA) where: Base-Base interactions energy: -863.303 where: short stacking energy: -385.505 Base-Backbone interact. energy: -2.615 local terms energy: -385.700550 where: bonds (distance) C4'-P energy: -62.635 bonds (distance) P-C4' energy: -61.357 flat angles C4'-P-C4' energy: -84.876 flat angles P-C4'-P energy: -58.438 tors. eta vs tors. theta energy: -118.394 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -1181.476905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.476905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.035484 (E_RNA) where: Base-Base interactions energy: -827.437 where: short stacking energy: -358.946 Base-Backbone interact. energy: -0.135 local terms energy: -354.463049 where: bonds (distance) C4'-P energy: -63.434 bonds (distance) P-C4' energy: -72.153 flat angles C4'-P-C4' energy: -77.331 flat angles P-C4'-P energy: -46.380 tors. eta vs tors. theta energy: -95.166 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -1159.924243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.924243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.321678 (E_RNA) where: Base-Base interactions energy: -813.061 where: short stacking energy: -343.012 Base-Backbone interact. energy: -0.231 local terms energy: -348.029591 where: bonds (distance) C4'-P energy: -64.056 bonds (distance) P-C4' energy: -55.583 flat angles C4'-P-C4' energy: -79.208 flat angles P-C4'-P energy: -48.729 tors. eta vs tors. theta energy: -100.453 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -1125.978014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.978014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.629441 (E_RNA) where: Base-Base interactions energy: -802.337 where: short stacking energy: -331.830 Base-Backbone interact. energy: 2.995 local terms energy: -327.287395 where: bonds (distance) C4'-P energy: -70.569 bonds (distance) P-C4' energy: -48.933 flat angles C4'-P-C4' energy: -66.248 flat angles P-C4'-P energy: -54.609 tors. eta vs tors. theta energy: -86.929 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -1079.657514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.657514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.841150 (E_RNA) where: Base-Base interactions energy: -745.200 where: short stacking energy: -309.312 Base-Backbone interact. energy: -0.958 local terms energy: -334.683240 where: bonds (distance) C4'-P energy: -55.037 bonds (distance) P-C4' energy: -73.610 flat angles C4'-P-C4' energy: -74.708 flat angles P-C4'-P energy: -47.818 tors. eta vs tors. theta energy: -83.510 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -1058.558430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.558430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.905889 (E_RNA) where: Base-Base interactions energy: -728.703 where: short stacking energy: -299.343 Base-Backbone interact. energy: -1.915 local terms energy: -329.287818 where: bonds (distance) C4'-P energy: -50.385 bonds (distance) P-C4' energy: -69.470 flat angles C4'-P-C4' energy: -74.735 flat angles P-C4'-P energy: -44.088 tors. eta vs tors. theta energy: -90.610 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -1019.751758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.751758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.793039 (E_RNA) where: Base-Base interactions energy: -707.503 where: short stacking energy: -304.948 Base-Backbone interact. energy: 0.410 local terms energy: -313.699183 where: bonds (distance) C4'-P energy: -55.773 bonds (distance) P-C4' energy: -58.495 flat angles C4'-P-C4' energy: -71.761 flat angles P-C4'-P energy: -52.386 tors. eta vs tors. theta energy: -75.284 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1381.642660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.642660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.305893 (E_RNA) where: Base-Base interactions energy: -955.490 where: short stacking energy: -429.053 Base-Backbone interact. energy: -0.355 local terms energy: -426.460833 where: bonds (distance) C4'-P energy: -68.632 bonds (distance) P-C4' energy: -77.264 flat angles C4'-P-C4' energy: -93.309 flat angles P-C4'-P energy: -65.502 tors. eta vs tors. theta energy: -121.753 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -1350.397929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.397929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.877484 (E_RNA) where: Base-Base interactions energy: -917.685 where: short stacking energy: -405.559 Base-Backbone interact. energy: -1.438 local terms energy: -433.754704 where: bonds (distance) C4'-P energy: -81.127 bonds (distance) P-C4' energy: -77.888 flat angles C4'-P-C4' energy: -83.690 flat angles P-C4'-P energy: -65.682 tors. eta vs tors. theta energy: -125.367 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -1261.013971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.013971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.481950 (E_RNA) where: Base-Base interactions energy: -869.313 where: short stacking energy: -393.736 Base-Backbone interact. energy: -1.234 local terms energy: -390.934370 where: bonds (distance) C4'-P energy: -65.113 bonds (distance) P-C4' energy: -77.059 flat angles C4'-P-C4' energy: -86.969 flat angles P-C4'-P energy: -54.172 tors. eta vs tors. theta energy: -107.621 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -1274.247442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.247442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.738892 (E_RNA) where: Base-Base interactions energy: -882.608 where: short stacking energy: -401.676 Base-Backbone interact. energy: -0.363 local terms energy: -391.768149 where: bonds (distance) C4'-P energy: -71.589 bonds (distance) P-C4' energy: -59.069 flat angles C4'-P-C4' energy: -77.121 flat angles P-C4'-P energy: -59.150 tors. eta vs tors. theta energy: -124.840 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -1167.895690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.895690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.207695 (E_RNA) where: Base-Base interactions energy: -811.242 where: short stacking energy: -344.023 Base-Backbone interact. energy: -0.444 local terms energy: -356.521794 where: bonds (distance) C4'-P energy: -63.168 bonds (distance) P-C4' energy: -55.781 flat angles C4'-P-C4' energy: -86.564 flat angles P-C4'-P energy: -59.321 tors. eta vs tors. theta energy: -91.687 Dist. restrs. and SS energy: 0.312 (S_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: 97 Temperature: 1.150000 Total energy: -1183.785694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.785694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.147439 (E_RNA) where: Base-Base interactions energy: -809.713 where: short stacking energy: -351.198 Base-Backbone interact. energy: -2.084 local terms energy: -372.350576 where: bonds (distance) C4'-P energy: -65.081 bonds (distance) P-C4' energy: -72.941 flat angles C4'-P-C4' energy: -71.574 flat angles P-C4'-P energy: -56.649 tors. eta vs tors. theta energy: -106.106 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -1125.717491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.717491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.986667 (E_RNA) where: Base-Base interactions energy: -775.191 where: short stacking energy: -325.624 Base-Backbone interact. energy: 0.256 local terms energy: -352.050994 where: bonds (distance) C4'-P energy: -66.586 bonds (distance) P-C4' energy: -53.126 flat angles C4'-P-C4' energy: -80.772 flat angles P-C4'-P energy: -54.837 tors. eta vs tors. theta energy: -96.730 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -1115.617844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.617844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.003116 (E_RNA) where: Base-Base interactions energy: -752.270 where: short stacking energy: -319.402 Base-Backbone interact. energy: -1.954 local terms energy: -361.779810 where: bonds (distance) C4'-P energy: -75.288 bonds (distance) P-C4' energy: -64.980 flat angles C4'-P-C4' energy: -76.449 flat angles P-C4'-P energy: -45.494 tors. eta vs tors. theta energy: -99.569 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -1062.726431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.726431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.403534 (E_RNA) where: Base-Base interactions energy: -712.101 where: short stacking energy: -279.353 Base-Backbone interact. energy: 0.398 local terms energy: -351.701113 where: bonds (distance) C4'-P energy: -75.322 bonds (distance) P-C4' energy: -75.393 flat angles C4'-P-C4' energy: -74.534 flat angles P-C4'-P energy: -49.375 tors. eta vs tors. theta energy: -77.077 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -1038.435802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.435802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.792845 (E_RNA) where: Base-Base interactions energy: -716.375 where: short stacking energy: -294.183 Base-Backbone interact. energy: -2.268 local terms energy: -321.149200 where: bonds (distance) C4'-P energy: -64.998 bonds (distance) P-C4' energy: -57.133 flat angles C4'-P-C4' energy: -70.180 flat angles P-C4'-P energy: -46.427 tors. eta vs tors. theta energy: -82.411 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1368.309919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.309919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.528000 (E_RNA) where: Base-Base interactions energy: -940.868 where: short stacking energy: -417.152 Base-Backbone interact. energy: -1.621 local terms energy: -427.038832 where: bonds (distance) C4'-P energy: -84.639 bonds (distance) P-C4' energy: -70.594 flat angles C4'-P-C4' energy: -86.778 flat angles P-C4'-P energy: -63.695 tors. eta vs tors. theta energy: -121.333 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -1344.067162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.067162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.410314 (E_RNA) where: Base-Base interactions energy: -912.280 where: short stacking energy: -423.396 Base-Backbone interact. energy: -1.130 local terms energy: -431.000476 where: bonds (distance) C4'-P energy: -79.459 bonds (distance) P-C4' energy: -61.681 flat angles C4'-P-C4' energy: -92.473 flat angles P-C4'-P energy: -65.133 tors. eta vs tors. theta energy: -132.255 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -1288.521598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.521598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.706788 (E_RNA) where: Base-Base interactions energy: -877.261 where: short stacking energy: -393.217 Base-Backbone interact. energy: -0.811 local terms energy: -411.634014 where: bonds (distance) C4'-P energy: -76.391 bonds (distance) P-C4' energy: -64.321 flat angles C4'-P-C4' energy: -83.308 flat angles P-C4'-P energy: -64.982 tors. eta vs tors. theta energy: -122.631 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -1234.518284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.518284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.892441 (E_RNA) where: Base-Base interactions energy: -846.336 where: short stacking energy: -361.786 Base-Backbone interact. energy: -0.941 local terms energy: -387.615774 where: bonds (distance) C4'-P energy: -70.189 bonds (distance) P-C4' energy: -66.564 flat angles C4'-P-C4' energy: -84.424 flat angles P-C4'-P energy: -61.306 tors. eta vs tors. theta energy: -105.133 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -1178.968697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.968697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.663468 (E_RNA) where: Base-Base interactions energy: -813.410 where: short stacking energy: -357.768 Base-Backbone interact. energy: -0.298 local terms energy: -366.955724 where: bonds (distance) C4'-P energy: -71.962 bonds (distance) P-C4' energy: -66.863 flat angles C4'-P-C4' energy: -75.596 flat angles P-C4'-P energy: -53.295 tors. eta vs tors. theta energy: -99.239 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -1134.570243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.570243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.499101 (E_RNA) where: Base-Base interactions energy: -793.838 where: short stacking energy: -345.428 Base-Backbone interact. energy: 0.608 local terms energy: -342.268907 where: bonds (distance) C4'-P energy: -66.870 bonds (distance) P-C4' energy: -74.537 flat angles C4'-P-C4' energy: -66.947 flat angles P-C4'-P energy: -44.700 tors. eta vs tors. theta energy: -89.215 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -1123.446676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.446676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.870258 (E_RNA) where: Base-Base interactions energy: -791.755 where: short stacking energy: -337.743 Base-Backbone interact. energy: -0.102 local terms energy: -332.013747 where: bonds (distance) C4'-P energy: -48.802 bonds (distance) P-C4' energy: -61.959 flat angles C4'-P-C4' energy: -72.932 flat angles P-C4'-P energy: -53.847 tors. eta vs tors. theta energy: -94.474 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -1109.375006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.375006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.413451 (E_RNA) where: Base-Base interactions energy: -775.843 where: short stacking energy: -314.709 Base-Backbone interact. energy: -0.537 local terms energy: -334.033498 where: bonds (distance) C4'-P energy: -71.893 bonds (distance) P-C4' energy: -73.245 flat angles C4'-P-C4' energy: -58.157 flat angles P-C4'-P energy: -42.763 tors. eta vs tors. theta energy: -87.976 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -1049.931660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.931660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.640471 (E_RNA) where: Base-Base interactions energy: -747.875 where: short stacking energy: -301.838 Base-Backbone interact. energy: -1.949 local terms energy: -300.816211 where: bonds (distance) C4'-P energy: -58.696 bonds (distance) P-C4' energy: -62.684 flat angles C4'-P-C4' energy: -65.185 flat angles P-C4'-P energy: -38.728 tors. eta vs tors. theta energy: -75.524 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -1022.195739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.195739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.247938 (E_RNA) where: Base-Base interactions energy: -738.323 where: short stacking energy: -294.340 Base-Backbone interact. energy: -1.356 local terms energy: -283.569479 where: bonds (distance) C4'-P energy: -64.808 bonds (distance) P-C4' energy: -60.373 flat angles C4'-P-C4' energy: -59.131 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -73.729 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1356.157590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.157590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.326423 (E_RNA) where: Base-Base interactions energy: -942.654 where: short stacking energy: -402.339 Base-Backbone interact. energy: 0.076 local terms energy: -414.748406 where: bonds (distance) C4'-P energy: -78.143 bonds (distance) P-C4' energy: -84.783 flat angles C4'-P-C4' energy: -84.871 flat angles P-C4'-P energy: -56.798 tors. eta vs tors. theta energy: -110.154 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -1347.263709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.263709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.970967 (E_RNA) where: Base-Base interactions energy: -924.250 where: short stacking energy: -414.162 Base-Backbone interact. energy: -0.590 local terms energy: -423.130450 where: bonds (distance) C4'-P energy: -75.318 bonds (distance) P-C4' energy: -78.180 flat angles C4'-P-C4' energy: -87.225 flat angles P-C4'-P energy: -62.291 tors. eta vs tors. theta energy: -120.116 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -1294.051826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.051826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.087450 (E_RNA) where: Base-Base interactions energy: -897.025 where: short stacking energy: -399.328 Base-Backbone interact. energy: -1.648 local terms energy: -396.414543 where: bonds (distance) C4'-P energy: -67.809 bonds (distance) P-C4' energy: -70.508 flat angles C4'-P-C4' energy: -81.117 flat angles P-C4'-P energy: -56.936 tors. eta vs tors. theta energy: -120.044 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -1218.840814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.840814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.399539 (E_RNA) where: Base-Base interactions energy: -831.277 where: short stacking energy: -371.750 Base-Backbone interact. energy: 0.214 local terms energy: -388.335930 where: bonds (distance) C4'-P energy: -75.481 bonds (distance) P-C4' energy: -70.477 flat angles C4'-P-C4' energy: -79.178 flat angles P-C4'-P energy: -55.516 tors. eta vs tors. theta energy: -107.684 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -1186.602643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.602643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.548012 (E_RNA) where: Base-Base interactions energy: -799.410 where: short stacking energy: -336.623 Base-Backbone interact. energy: -1.040 local terms energy: -387.097687 where: bonds (distance) C4'-P energy: -57.538 bonds (distance) P-C4' energy: -78.245 flat angles C4'-P-C4' energy: -86.719 flat angles P-C4'-P energy: -59.925 tors. eta vs tors. theta energy: -104.671 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -1123.217383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.217383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.960918 (E_RNA) where: Base-Base interactions energy: -772.516 where: short stacking energy: -329.158 Base-Backbone interact. energy: -0.634 local terms energy: -351.810555 where: bonds (distance) C4'-P energy: -59.242 bonds (distance) P-C4' energy: -69.306 flat angles C4'-P-C4' energy: -76.103 flat angles P-C4'-P energy: -55.395 tors. eta vs tors. theta energy: -91.764 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -1138.983258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.983258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.367038 (E_RNA) where: Base-Base interactions energy: -808.931 where: short stacking energy: -338.569 Base-Backbone interact. energy: -0.550 local terms energy: -329.886037 where: bonds (distance) C4'-P energy: -52.892 bonds (distance) P-C4' energy: -68.617 flat angles C4'-P-C4' energy: -73.573 flat angles P-C4'-P energy: -47.038 tors. eta vs tors. theta energy: -87.766 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -1101.639284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.639284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.580078 (E_RNA) where: Base-Base interactions energy: -770.588 where: short stacking energy: -316.756 Base-Backbone interact. energy: -2.658 local terms energy: -329.334349 where: bonds (distance) C4'-P energy: -60.002 bonds (distance) P-C4' energy: -65.994 flat angles C4'-P-C4' energy: -77.377 flat angles P-C4'-P energy: -38.597 tors. eta vs tors. theta energy: -87.365 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -1072.681516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.681516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.120075 (E_RNA) where: Base-Base interactions energy: -732.966 where: short stacking energy: -315.506 Base-Backbone interact. energy: -1.439 local terms energy: -339.714931 where: bonds (distance) C4'-P energy: -68.367 bonds (distance) P-C4' energy: -58.864 flat angles C4'-P-C4' energy: -81.001 flat angles P-C4'-P energy: -41.134 tors. eta vs tors. theta energy: -90.349 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -1027.437974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.437974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.405669 (E_RNA) where: Base-Base interactions energy: -727.801 where: short stacking energy: -310.259 Base-Backbone interact. energy: 1.655 local terms energy: -302.259702 where: bonds (distance) C4'-P energy: -53.623 bonds (distance) P-C4' energy: -55.137 flat angles C4'-P-C4' energy: -76.925 flat angles P-C4'-P energy: -43.664 tors. eta vs tors. theta energy: -72.910 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1340.345238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.345238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.120497 (E_RNA) where: Base-Base interactions energy: -935.945 where: short stacking energy: -381.163 Base-Backbone interact. energy: -2.373 local terms energy: -402.802790 where: bonds (distance) C4'-P energy: -80.466 bonds (distance) P-C4' energy: -71.063 flat angles C4'-P-C4' energy: -83.354 flat angles P-C4'-P energy: -60.580 tors. eta vs tors. theta energy: -107.340 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -1322.286054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.286054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.030859 (E_RNA) where: Base-Base interactions energy: -910.295 where: short stacking energy: -420.121 Base-Backbone interact. energy: -0.984 local terms energy: -411.752494 where: bonds (distance) C4'-P energy: -62.750 bonds (distance) P-C4' energy: -72.841 flat angles C4'-P-C4' energy: -86.522 flat angles P-C4'-P energy: -62.435 tors. eta vs tors. theta energy: -127.205 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -1299.804609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.804609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.614798 (E_RNA) where: Base-Base interactions energy: -896.649 where: short stacking energy: -396.896 Base-Backbone interact. energy: -0.880 local terms energy: -403.086348 where: bonds (distance) C4'-P energy: -73.585 bonds (distance) P-C4' energy: -67.954 flat angles C4'-P-C4' energy: -85.776 flat angles P-C4'-P energy: -57.602 tors. eta vs tors. theta energy: -118.170 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -1241.680492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.680492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.801790 (E_RNA) where: Base-Base interactions energy: -841.231 where: short stacking energy: -356.218 Base-Backbone interact. energy: 0.764 local terms energy: -402.334481 where: bonds (distance) C4'-P energy: -76.551 bonds (distance) P-C4' energy: -72.903 flat angles C4'-P-C4' energy: -84.681 flat angles P-C4'-P energy: -61.337 tors. eta vs tors. theta energy: -106.862 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -1179.500035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.500035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.306666 (E_RNA) where: Base-Base interactions energy: -809.725 where: short stacking energy: -352.596 Base-Backbone interact. energy: -0.218 local terms energy: -370.362872 where: bonds (distance) C4'-P energy: -61.090 bonds (distance) P-C4' energy: -65.019 flat angles C4'-P-C4' energy: -81.234 flat angles P-C4'-P energy: -54.981 tors. eta vs tors. theta energy: -108.038 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -1119.664816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.664816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.105884 (E_RNA) where: Base-Base interactions energy: -766.880 where: short stacking energy: -323.498 Base-Backbone interact. energy: -1.718 local terms energy: -351.508055 where: bonds (distance) C4'-P energy: -55.835 bonds (distance) P-C4' energy: -64.211 flat angles C4'-P-C4' energy: -84.373 flat angles P-C4'-P energy: -53.041 tors. eta vs tors. theta energy: -94.047 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -1088.498137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.498137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.059994 (E_RNA) where: Base-Base interactions energy: -756.103 where: short stacking energy: -303.634 Base-Backbone interact. energy: 2.549 local terms energy: -335.505986 where: bonds (distance) C4'-P energy: -47.215 bonds (distance) P-C4' energy: -75.321 flat angles C4'-P-C4' energy: -80.546 flat angles P-C4'-P energy: -50.344 tors. eta vs tors. theta energy: -82.080 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -1093.643739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.643739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.456282 (E_RNA) where: Base-Base interactions energy: -741.796 where: short stacking energy: -308.029 Base-Backbone interact. energy: -0.839 local terms energy: -351.822183 where: bonds (distance) C4'-P energy: -69.411 bonds (distance) P-C4' energy: -69.859 flat angles C4'-P-C4' energy: -76.411 flat angles P-C4'-P energy: -48.717 tors. eta vs tors. theta energy: -87.424 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -1028.495263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.495263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.001769 (E_RNA) where: Base-Base interactions energy: -684.741 where: short stacking energy: -266.517 Base-Backbone interact. energy: 2.870 local terms energy: -348.130624 where: bonds (distance) C4'-P energy: -71.562 bonds (distance) P-C4' energy: -77.413 flat angles C4'-P-C4' energy: -76.870 flat angles P-C4'-P energy: -53.087 tors. eta vs tors. theta energy: -69.198 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -1031.494806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.494806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.751234 (E_RNA) where: Base-Base interactions energy: -730.028 where: short stacking energy: -297.755 Base-Backbone interact. energy: 1.557 local terms energy: -304.280043 where: bonds (distance) C4'-P energy: -60.612 bonds (distance) P-C4' energy: -58.595 flat angles C4'-P-C4' energy: -71.453 flat angles P-C4'-P energy: -45.301 tors. eta vs tors. theta energy: -68.319 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1344.655575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.655575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.326683 (E_RNA) where: Base-Base interactions energy: -942.652 where: short stacking energy: -413.402 Base-Backbone interact. energy: -0.521 local terms energy: -402.154443 where: bonds (distance) C4'-P energy: -76.676 bonds (distance) P-C4' energy: -72.894 flat angles C4'-P-C4' energy: -83.785 flat angles P-C4'-P energy: -54.625 tors. eta vs tors. theta energy: -114.174 Dist. restrs. and SS energy: 0.671 (S_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: 101 Temperature: 0.950000 Total energy: -1323.060603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.060603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.577501 (E_RNA) where: Base-Base interactions energy: -890.806 where: short stacking energy: -405.751 Base-Backbone interact. energy: -1.228 local terms energy: -431.543462 where: bonds (distance) C4'-P energy: -78.373 bonds (distance) P-C4' energy: -78.638 flat angles C4'-P-C4' energy: -85.695 flat angles P-C4'-P energy: -60.874 tors. eta vs tors. theta energy: -127.964 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -1292.025126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.025126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.618017 (E_RNA) where: Base-Base interactions energy: -894.821 where: short stacking energy: -384.437 Base-Backbone interact. energy: -0.520 local terms energy: -399.276895 where: bonds (distance) C4'-P energy: -67.610 bonds (distance) P-C4' energy: -73.509 flat angles C4'-P-C4' energy: -84.302 flat angles P-C4'-P energy: -66.546 tors. eta vs tors. theta energy: -107.310 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -1241.238609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.238609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.589601 (E_RNA) where: Base-Base interactions energy: -843.435 where: short stacking energy: -360.321 Base-Backbone interact. energy: -0.713 local terms energy: -397.442003 where: bonds (distance) C4'-P energy: -75.921 bonds (distance) P-C4' energy: -66.412 flat angles C4'-P-C4' energy: -78.407 flat angles P-C4'-P energy: -58.975 tors. eta vs tors. theta energy: -117.728 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -1186.437296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.437296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.070897 (E_RNA) where: Base-Base interactions energy: -793.480 where: short stacking energy: -339.597 Base-Backbone interact. energy: -0.829 local terms energy: -392.761492 where: bonds (distance) C4'-P energy: -79.721 bonds (distance) P-C4' energy: -79.557 flat angles C4'-P-C4' energy: -78.287 flat angles P-C4'-P energy: -50.468 tors. eta vs tors. theta energy: -104.729 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -1115.600525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.600525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.363516 (E_RNA) where: Base-Base interactions energy: -776.638 where: short stacking energy: -326.655 Base-Backbone interact. energy: -2.803 local terms energy: -337.922686 where: bonds (distance) C4'-P energy: -46.526 bonds (distance) P-C4' energy: -73.958 flat angles C4'-P-C4' energy: -78.186 flat angles P-C4'-P energy: -52.484 tors. eta vs tors. theta energy: -86.768 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -1112.112870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.112870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.377645 (E_RNA) where: Base-Base interactions energy: -778.122 where: short stacking energy: -331.901 Base-Backbone interact. energy: -1.481 local terms energy: -334.774233 where: bonds (distance) C4'-P energy: -57.805 bonds (distance) P-C4' energy: -59.491 flat angles C4'-P-C4' energy: -76.173 flat angles P-C4'-P energy: -52.752 tors. eta vs tors. theta energy: -88.554 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -1072.223774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.223774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.346561 (E_RNA) where: Base-Base interactions energy: -755.029 where: short stacking energy: -319.404 Base-Backbone interact. energy: 5.415 local terms energy: -323.732372 where: bonds (distance) C4'-P energy: -57.031 bonds (distance) P-C4' energy: -76.747 flat angles C4'-P-C4' energy: -73.534 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -90.254 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -1044.405178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.405178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.495476 (E_RNA) where: Base-Base interactions energy: -725.093 where: short stacking energy: -305.165 Base-Backbone interact. energy: 0.779 local terms energy: -321.182098 where: bonds (distance) C4'-P energy: -67.044 bonds (distance) P-C4' energy: -62.014 flat angles C4'-P-C4' energy: -71.017 flat angles P-C4'-P energy: -40.847 tors. eta vs tors. theta energy: -80.260 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -1055.363188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.363188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.412287 (E_RNA) where: Base-Base interactions energy: -735.282 where: short stacking energy: -299.376 Base-Backbone interact. energy: -1.327 local terms energy: -319.803378 where: bonds (distance) C4'-P energy: -52.124 bonds (distance) P-C4' energy: -63.578 flat angles C4'-P-C4' energy: -74.020 flat angles P-C4'-P energy: -54.220 tors. eta vs tors. theta energy: -75.861 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1342.662525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.662525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.542266 (E_RNA) where: Base-Base interactions energy: -930.911 where: short stacking energy: -404.588 Base-Backbone interact. energy: -0.163 local terms energy: -412.468773 where: bonds (distance) C4'-P energy: -72.876 bonds (distance) P-C4' energy: -77.154 flat angles C4'-P-C4' energy: -90.086 flat angles P-C4'-P energy: -57.888 tors. eta vs tors. theta energy: -114.465 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -1311.902862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.902862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.300213 (E_RNA) where: Base-Base interactions energy: -880.180 where: short stacking energy: -383.614 Base-Backbone interact. energy: -0.751 local terms energy: -431.369272 where: bonds (distance) C4'-P energy: -80.472 bonds (distance) P-C4' energy: -74.375 flat angles C4'-P-C4' energy: -91.121 flat angles P-C4'-P energy: -67.892 tors. eta vs tors. theta energy: -117.509 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -1293.754497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.754497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.017555 (E_RNA) where: Base-Base interactions energy: -878.338 where: short stacking energy: -399.127 Base-Backbone interact. energy: -1.680 local terms energy: -414.999836 where: bonds (distance) C4'-P energy: -80.129 bonds (distance) P-C4' energy: -71.675 flat angles C4'-P-C4' energy: -85.506 flat angles P-C4'-P energy: -61.168 tors. eta vs tors. theta energy: -116.521 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -1234.164508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.164508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.510526 (E_RNA) where: Base-Base interactions energy: -841.940 where: short stacking energy: -374.713 Base-Backbone interact. energy: 0.374 local terms energy: -392.944321 where: bonds (distance) C4'-P energy: -57.937 bonds (distance) P-C4' energy: -79.478 flat angles C4'-P-C4' energy: -83.102 flat angles P-C4'-P energy: -57.753 tors. eta vs tors. theta energy: -114.674 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -1173.837682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.837682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.874947 (E_RNA) where: Base-Base interactions energy: -796.237 where: short stacking energy: -338.508 Base-Backbone interact. energy: -0.748 local terms energy: -377.889949 where: bonds (distance) C4'-P energy: -75.324 bonds (distance) P-C4' energy: -70.713 flat angles C4'-P-C4' energy: -81.981 flat angles P-C4'-P energy: -55.770 tors. eta vs tors. theta energy: -94.103 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -1129.170695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.170695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.535566 (E_RNA) where: Base-Base interactions energy: -795.868 where: short stacking energy: -342.077 Base-Backbone interact. energy: -0.896 local terms energy: -332.771760 where: bonds (distance) C4'-P energy: -70.285 bonds (distance) P-C4' energy: -62.925 flat angles C4'-P-C4' energy: -57.179 flat angles P-C4'-P energy: -49.586 tors. eta vs tors. theta energy: -92.797 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -1098.125486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.125486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.515870 (E_RNA) where: Base-Base interactions energy: -776.213 where: short stacking energy: -320.633 Base-Backbone interact. energy: -0.388 local terms energy: -321.914547 where: bonds (distance) C4'-P energy: -57.218 bonds (distance) P-C4' energy: -55.998 flat angles C4'-P-C4' energy: -74.326 flat angles P-C4'-P energy: -55.472 tors. eta vs tors. theta energy: -78.901 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -1097.335619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.335619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.198726 (E_RNA) where: Base-Base interactions energy: -754.946 where: short stacking energy: -308.104 Base-Backbone interact. energy: -1.333 local terms energy: -341.919288 where: bonds (distance) C4'-P energy: -65.218 bonds (distance) P-C4' energy: -71.005 flat angles C4'-P-C4' energy: -75.692 flat angles P-C4'-P energy: -50.245 tors. eta vs tors. theta energy: -79.760 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -1060.216929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.216929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.468749 (E_RNA) where: Base-Base interactions energy: -727.059 where: short stacking energy: -300.645 Base-Backbone interact. energy: -1.685 local terms energy: -332.725093 where: bonds (distance) C4'-P energy: -73.328 bonds (distance) P-C4' energy: -57.138 flat angles C4'-P-C4' energy: -75.428 flat angles P-C4'-P energy: -43.657 tors. eta vs tors. theta energy: -83.175 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -1044.190234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.190234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.958767 (E_RNA) where: Base-Base interactions energy: -718.762 where: short stacking energy: -297.200 Base-Backbone interact. energy: -0.958 local terms energy: -325.239020 where: bonds (distance) C4'-P energy: -69.612 bonds (distance) P-C4' energy: -66.789 flat angles C4'-P-C4' energy: -67.860 flat angles P-C4'-P energy: -41.510 tors. eta vs tors. theta energy: -79.469 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1369.376188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.376188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.887627 (E_RNA) where: Base-Base interactions energy: -926.046 where: short stacking energy: -428.635 Base-Backbone interact. energy: -0.998 local terms energy: -442.844170 where: bonds (distance) C4'-P energy: -78.609 bonds (distance) P-C4' energy: -81.590 flat angles C4'-P-C4' energy: -93.922 flat angles P-C4'-P energy: -66.528 tors. eta vs tors. theta energy: -122.195 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -1328.638243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.638243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.109142 (E_RNA) where: Base-Base interactions energy: -934.446 where: short stacking energy: -411.915 Base-Backbone interact. energy: 0.190 local terms energy: -395.852862 where: bonds (distance) C4'-P energy: -77.831 bonds (distance) P-C4' energy: -72.548 flat angles C4'-P-C4' energy: -81.882 flat angles P-C4'-P energy: -50.511 tors. eta vs tors. theta energy: -113.080 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -1307.688780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.688780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.193373 (E_RNA) where: Base-Base interactions energy: -903.883 where: short stacking energy: -416.333 Base-Backbone interact. energy: -0.354 local terms energy: -403.956908 where: bonds (distance) C4'-P energy: -59.868 bonds (distance) P-C4' energy: -71.589 flat angles C4'-P-C4' energy: -85.354 flat angles P-C4'-P energy: -60.697 tors. eta vs tors. theta energy: -126.449 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -1220.313964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.313964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.125599 (E_RNA) where: Base-Base interactions energy: -842.776 where: short stacking energy: -358.377 Base-Backbone interact. energy: -0.582 local terms energy: -377.767789 where: bonds (distance) C4'-P energy: -63.343 bonds (distance) P-C4' energy: -69.045 flat angles C4'-P-C4' energy: -82.627 flat angles P-C4'-P energy: -60.773 tors. eta vs tors. theta energy: -101.979 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -1198.705002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.705002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.388283 (E_RNA) where: Base-Base interactions energy: -840.663 where: short stacking energy: -370.535 Base-Backbone interact. energy: -2.718 local terms energy: -356.007851 where: bonds (distance) C4'-P energy: -58.887 bonds (distance) P-C4' energy: -69.296 flat angles C4'-P-C4' energy: -74.986 flat angles P-C4'-P energy: -53.006 tors. eta vs tors. theta energy: -99.833 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -1136.171679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.171679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.498911 (E_RNA) where: Base-Base interactions energy: -801.455 where: short stacking energy: -329.678 Base-Backbone interact. energy: 1.395 local terms energy: -336.438380 where: bonds (distance) C4'-P energy: -61.359 bonds (distance) P-C4' energy: -61.908 flat angles C4'-P-C4' energy: -74.506 flat angles P-C4'-P energy: -51.541 tors. eta vs tors. theta energy: -87.125 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -1113.333922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.333922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.270196 (E_RNA) where: Base-Base interactions energy: -768.255 where: short stacking energy: -325.553 Base-Backbone interact. energy: -0.110 local terms energy: -345.905522 where: bonds (distance) C4'-P energy: -68.661 bonds (distance) P-C4' energy: -59.951 flat angles C4'-P-C4' energy: -77.110 flat angles P-C4'-P energy: -46.868 tors. eta vs tors. theta energy: -93.316 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -1064.607699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.607699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.081004 (E_RNA) where: Base-Base interactions energy: -741.455 where: short stacking energy: -296.015 Base-Backbone interact. energy: 0.960 local terms energy: -324.585804 where: bonds (distance) C4'-P energy: -57.980 bonds (distance) P-C4' energy: -63.074 flat angles C4'-P-C4' energy: -71.169 flat angles P-C4'-P energy: -57.470 tors. eta vs tors. theta energy: -74.892 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -1052.766949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.766949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.632861 (E_RNA) where: Base-Base interactions energy: -730.365 where: short stacking energy: -302.101 Base-Backbone interact. energy: -0.633 local terms energy: -323.634845 where: bonds (distance) C4'-P energy: -60.540 bonds (distance) P-C4' energy: -73.102 flat angles C4'-P-C4' energy: -64.435 flat angles P-C4'-P energy: -47.985 tors. eta vs tors. theta energy: -77.573 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -1041.128843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.128843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.361045 (E_RNA) where: Base-Base interactions energy: -715.281 where: short stacking energy: -281.553 Base-Backbone interact. energy: 1.462 local terms energy: -328.542639 where: bonds (distance) C4'-P energy: -69.914 bonds (distance) P-C4' energy: -66.859 flat angles C4'-P-C4' energy: -78.884 flat angles P-C4'-P energy: -38.062 tors. eta vs tors. theta energy: -74.824 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1381.934300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.934300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.486392 (E_RNA) where: Base-Base interactions energy: -941.373 where: short stacking energy: -438.164 Base-Backbone interact. energy: -1.835 local terms energy: -439.278038 where: bonds (distance) C4'-P energy: -77.972 bonds (distance) P-C4' energy: -76.883 flat angles C4'-P-C4' energy: -89.966 flat angles P-C4'-P energy: -63.188 tors. eta vs tors. theta energy: -131.269 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -1315.117938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.117938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.557670 (E_RNA) where: Base-Base interactions energy: -909.874 where: short stacking energy: -407.870 Base-Backbone interact. energy: -0.397 local terms energy: -405.286139 where: bonds (distance) C4'-P energy: -74.724 bonds (distance) P-C4' energy: -70.518 flat angles C4'-P-C4' energy: -83.498 flat angles P-C4'-P energy: -53.960 tors. eta vs tors. theta energy: -122.587 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -1276.357380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.357380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.118003 (E_RNA) where: Base-Base interactions energy: -888.101 where: short stacking energy: -404.254 Base-Backbone interact. energy: -0.879 local terms energy: -388.138001 where: bonds (distance) C4'-P energy: -58.491 bonds (distance) P-C4' energy: -68.122 flat angles C4'-P-C4' energy: -87.024 flat angles P-C4'-P energy: -55.955 tors. eta vs tors. theta energy: -118.546 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -1208.068745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.068745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.580269 (E_RNA) where: Base-Base interactions energy: -825.573 where: short stacking energy: -351.701 Base-Backbone interact. energy: -0.672 local terms energy: -382.335992 where: bonds (distance) C4'-P energy: -80.331 bonds (distance) P-C4' energy: -65.254 flat angles C4'-P-C4' energy: -80.673 flat angles P-C4'-P energy: -50.832 tors. eta vs tors. theta energy: -105.246 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -1202.487750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.487750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.964695 (E_RNA) where: Base-Base interactions energy: -827.935 where: short stacking energy: -356.556 Base-Backbone interact. energy: 0.823 local terms energy: -375.852797 where: bonds (distance) C4'-P energy: -71.635 bonds (distance) P-C4' energy: -60.731 flat angles C4'-P-C4' energy: -82.466 flat angles P-C4'-P energy: -59.487 tors. eta vs tors. theta energy: -101.534 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -1166.405077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.405077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.385111 (E_RNA) where: Base-Base interactions energy: -802.345 where: short stacking energy: -347.664 Base-Backbone interact. energy: -1.390 local terms energy: -363.649915 where: bonds (distance) C4'-P energy: -57.848 bonds (distance) P-C4' energy: -69.822 flat angles C4'-P-C4' energy: -82.559 flat angles P-C4'-P energy: -53.148 tors. eta vs tors. theta energy: -100.273 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -1101.518401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.518401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.815102 (E_RNA) where: Base-Base interactions energy: -750.863 where: short stacking energy: -320.246 Base-Backbone interact. energy: -0.769 local terms energy: -351.183386 where: bonds (distance) C4'-P energy: -56.879 bonds (distance) P-C4' energy: -61.293 flat angles C4'-P-C4' energy: -83.104 flat angles P-C4'-P energy: -57.788 tors. eta vs tors. theta energy: -92.119 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -1073.820089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.820089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.808927 (E_RNA) where: Base-Base interactions energy: -771.499 where: short stacking energy: -317.535 Base-Backbone interact. energy: -0.675 local terms energy: -302.635299 where: bonds (distance) C4'-P energy: -44.501 bonds (distance) P-C4' energy: -70.686 flat angles C4'-P-C4' energy: -66.783 flat angles P-C4'-P energy: -45.822 tors. eta vs tors. theta energy: -74.843 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -1049.396402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.396402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.975430 (E_RNA) where: Base-Base interactions energy: -718.141 where: short stacking energy: -301.090 Base-Backbone interact. energy: -1.853 local terms energy: -329.980949 where: bonds (distance) C4'-P energy: -48.828 bonds (distance) P-C4' energy: -76.728 flat angles C4'-P-C4' energy: -72.714 flat angles P-C4'-P energy: -45.794 tors. eta vs tors. theta energy: -85.917 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -1016.335665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.335665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.005998 (E_RNA) where: Base-Base interactions energy: -707.363 where: short stacking energy: -305.015 Base-Backbone interact. energy: -1.825 local terms energy: -308.817741 where: bonds (distance) C4'-P energy: -57.502 bonds (distance) P-C4' energy: -57.846 flat angles C4'-P-C4' energy: -70.213 flat angles P-C4'-P energy: -40.992 tors. eta vs tors. theta energy: -82.265 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1413.318635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.318635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.120170 (E_RNA) where: Base-Base interactions energy: -968.507 where: short stacking energy: -437.008 Base-Backbone interact. energy: -1.925 local terms energy: -443.687729 where: bonds (distance) C4'-P energy: -73.994 bonds (distance) P-C4' energy: -75.355 flat angles C4'-P-C4' energy: -94.004 flat angles P-C4'-P energy: -68.090 tors. eta vs tors. theta energy: -132.245 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -1330.615352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.615352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.986859 (E_RNA) where: Base-Base interactions energy: -910.726 where: short stacking energy: -400.161 Base-Backbone interact. energy: -1.377 local terms energy: -419.883327 where: bonds (distance) C4'-P energy: -74.732 bonds (distance) P-C4' energy: -72.952 flat angles C4'-P-C4' energy: -81.845 flat angles P-C4'-P energy: -62.644 tors. eta vs tors. theta energy: -127.710 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -1288.016541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.016541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.481078 (E_RNA) where: Base-Base interactions energy: -886.427 where: short stacking energy: -387.012 Base-Backbone interact. energy: -0.285 local terms energy: -401.768959 where: bonds (distance) C4'-P energy: -66.071 bonds (distance) P-C4' energy: -72.895 flat angles C4'-P-C4' energy: -82.036 flat angles P-C4'-P energy: -58.636 tors. eta vs tors. theta energy: -122.130 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -1218.865074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.865074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.420212 (E_RNA) where: Base-Base interactions energy: -825.075 where: short stacking energy: -375.525 Base-Backbone interact. energy: 0.085 local terms energy: -394.430509 where: bonds (distance) C4'-P energy: -61.654 bonds (distance) P-C4' energy: -74.429 flat angles C4'-P-C4' energy: -82.011 flat angles P-C4'-P energy: -58.649 tors. eta vs tors. theta energy: -117.687 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -1195.068162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.068162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.913599 (E_RNA) where: Base-Base interactions energy: -822.664 where: short stacking energy: -363.332 Base-Backbone interact. energy: 0.679 local terms energy: -373.928662 where: bonds (distance) C4'-P energy: -66.783 bonds (distance) P-C4' energy: -72.710 flat angles C4'-P-C4' energy: -74.386 flat angles P-C4'-P energy: -56.426 tors. eta vs tors. theta energy: -103.623 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -1165.936257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.936257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.949698 (E_RNA) where: Base-Base interactions energy: -817.252 where: short stacking energy: -353.294 Base-Backbone interact. energy: 0.637 local terms energy: -350.333807 where: bonds (distance) C4'-P energy: -64.827 bonds (distance) P-C4' energy: -56.803 flat angles C4'-P-C4' energy: -80.318 flat angles P-C4'-P energy: -48.538 tors. eta vs tors. theta energy: -99.849 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -1106.598964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.598964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.523034 (E_RNA) where: Base-Base interactions energy: -787.110 where: short stacking energy: -337.882 Base-Backbone interact. energy: -0.737 local terms energy: -319.676282 where: bonds (distance) C4'-P energy: -49.638 bonds (distance) P-C4' energy: -61.512 flat angles C4'-P-C4' energy: -73.489 flat angles P-C4'-P energy: -46.661 tors. eta vs tors. theta energy: -88.376 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -1056.734253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.734253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.468414 (E_RNA) where: Base-Base interactions energy: -746.837 where: short stacking energy: -295.423 Base-Backbone interact. energy: -0.180 local terms energy: -310.451549 where: bonds (distance) C4'-P energy: -55.863 bonds (distance) P-C4' energy: -66.179 flat angles C4'-P-C4' energy: -77.163 flat angles P-C4'-P energy: -38.859 tors. eta vs tors. theta energy: -72.387 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -1048.468686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.468686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.900863 (E_RNA) where: Base-Base interactions energy: -741.338 where: short stacking energy: -301.878 Base-Backbone interact. energy: -0.953 local terms energy: -307.610317 where: bonds (distance) C4'-P energy: -60.552 bonds (distance) P-C4' energy: -56.272 flat angles C4'-P-C4' energy: -61.659 flat angles P-C4'-P energy: -46.690 tors. eta vs tors. theta energy: -82.437 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -1022.512289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.512289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.410047 (E_RNA) where: Base-Base interactions energy: -721.978 where: short stacking energy: -298.683 Base-Backbone interact. energy: 1.489 local terms energy: -302.921076 where: bonds (distance) C4'-P energy: -55.651 bonds (distance) P-C4' energy: -56.598 flat angles C4'-P-C4' energy: -67.282 flat angles P-C4'-P energy: -51.146 tors. eta vs tors. theta energy: -72.245 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1407.799038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.799038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.911406 (E_RNA) where: Base-Base interactions energy: -967.218 where: short stacking energy: -434.906 Base-Backbone interact. energy: -0.864 local terms energy: -440.829557 where: bonds (distance) C4'-P energy: -78.130 bonds (distance) P-C4' energy: -75.411 flat angles C4'-P-C4' energy: -90.153 flat angles P-C4'-P energy: -66.253 tors. eta vs tors. theta energy: -130.883 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -1326.169593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.169593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.023932 (E_RNA) where: Base-Base interactions energy: -908.676 where: short stacking energy: -401.998 Base-Backbone interact. energy: 0.761 local terms energy: -420.108287 where: bonds (distance) C4'-P energy: -75.377 bonds (distance) P-C4' energy: -79.539 flat angles C4'-P-C4' energy: -91.383 flat angles P-C4'-P energy: -55.479 tors. eta vs tors. theta energy: -118.331 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -1278.180665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.180665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.504577 (E_RNA) where: Base-Base interactions energy: -887.087 where: short stacking energy: -383.453 Base-Backbone interact. energy: -1.548 local terms energy: -389.869670 where: bonds (distance) C4'-P energy: -64.770 bonds (distance) P-C4' energy: -71.897 flat angles C4'-P-C4' energy: -84.710 flat angles P-C4'-P energy: -57.560 tors. eta vs tors. theta energy: -110.933 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -1236.195757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.195757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.000249 (E_RNA) where: Base-Base interactions energy: -845.766 where: short stacking energy: -375.390 Base-Backbone interact. energy: -0.526 local terms energy: -390.708403 where: bonds (distance) C4'-P energy: -75.556 bonds (distance) P-C4' energy: -62.497 flat angles C4'-P-C4' energy: -89.094 flat angles P-C4'-P energy: -59.877 tors. eta vs tors. theta energy: -103.684 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -1194.195305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.195305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.658826 (E_RNA) where: Base-Base interactions energy: -819.895 where: short stacking energy: -350.656 Base-Backbone interact. energy: -2.170 local terms energy: -373.593807 where: bonds (distance) C4'-P energy: -71.337 bonds (distance) P-C4' energy: -61.931 flat angles C4'-P-C4' energy: -83.085 flat angles P-C4'-P energy: -56.933 tors. eta vs tors. theta energy: -100.308 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -1147.721507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.721507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.844506 (E_RNA) where: Base-Base interactions energy: -777.716 where: short stacking energy: -318.293 Base-Backbone interact. energy: -2.245 local terms energy: -368.883219 where: bonds (distance) C4'-P energy: -59.737 bonds (distance) P-C4' energy: -74.351 flat angles C4'-P-C4' energy: -89.317 flat angles P-C4'-P energy: -55.134 tors. eta vs tors. theta energy: -90.344 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -1138.400635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.400635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.190349 (E_RNA) where: Base-Base interactions energy: -795.225 where: short stacking energy: -329.281 Base-Backbone interact. energy: -1.342 local terms energy: -342.623507 where: bonds (distance) C4'-P energy: -59.428 bonds (distance) P-C4' energy: -60.083 flat angles C4'-P-C4' energy: -74.402 flat angles P-C4'-P energy: -58.229 tors. eta vs tors. theta energy: -90.481 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -1059.387961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.387961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.873259 (E_RNA) where: Base-Base interactions energy: -730.431 where: short stacking energy: -301.869 Base-Backbone interact. energy: -2.001 local terms energy: -327.440569 where: bonds (distance) C4'-P energy: -61.865 bonds (distance) P-C4' energy: -68.243 flat angles C4'-P-C4' energy: -74.522 flat angles P-C4'-P energy: -53.130 tors. eta vs tors. theta energy: -69.681 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -1022.806146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.806146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.119843 (E_RNA) where: Base-Base interactions energy: -734.751 where: short stacking energy: -306.882 Base-Backbone interact. energy: -1.826 local terms energy: -294.543158 where: bonds (distance) C4'-P energy: -56.330 bonds (distance) P-C4' energy: -53.464 flat angles C4'-P-C4' energy: -67.383 flat angles P-C4'-P energy: -43.057 tors. eta vs tors. theta energy: -74.309 Dist. restrs. and SS energy: 8.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -1004.866817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.866817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.168202 (E_RNA) where: Base-Base interactions energy: -688.902 where: short stacking energy: -289.905 Base-Backbone interact. energy: -2.402 local terms energy: -315.864462 where: bonds (distance) C4'-P energy: -63.546 bonds (distance) P-C4' energy: -60.651 flat angles C4'-P-C4' energy: -62.458 flat angles P-C4'-P energy: -55.196 tors. eta vs tors. theta energy: -74.014 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1373.924881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.924881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.013507 (E_RNA) where: Base-Base interactions energy: -935.873 where: short stacking energy: -426.539 Base-Backbone interact. energy: -1.102 local terms energy: -438.037788 where: bonds (distance) C4'-P energy: -68.200 bonds (distance) P-C4' energy: -85.183 flat angles C4'-P-C4' energy: -89.550 flat angles P-C4'-P energy: -68.606 tors. eta vs tors. theta energy: -126.499 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -1342.707703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.707703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.523977 (E_RNA) where: Base-Base interactions energy: -910.891 where: short stacking energy: -413.058 Base-Backbone interact. energy: -0.443 local terms energy: -432.189396 where: bonds (distance) C4'-P energy: -73.303 bonds (distance) P-C4' energy: -82.827 flat angles C4'-P-C4' energy: -89.960 flat angles P-C4'-P energy: -61.689 tors. eta vs tors. theta energy: -124.410 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -1261.173391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.173391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.267860 (E_RNA) where: Base-Base interactions energy: -870.569 where: short stacking energy: -379.026 Base-Backbone interact. energy: -0.407 local terms energy: -391.291148 where: bonds (distance) C4'-P energy: -61.709 bonds (distance) P-C4' energy: -77.841 flat angles C4'-P-C4' energy: -85.838 flat angles P-C4'-P energy: -56.123 tors. eta vs tors. theta energy: -109.780 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -1210.457821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.457821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.457931 (E_RNA) where: Base-Base interactions energy: -841.138 where: short stacking energy: -350.472 Base-Backbone interact. energy: 0.077 local terms energy: -370.397130 where: bonds (distance) C4'-P energy: -67.863 bonds (distance) P-C4' energy: -76.259 flat angles C4'-P-C4' energy: -76.943 flat angles P-C4'-P energy: -53.350 tors. eta vs tors. theta energy: -95.982 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -1177.990408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.990408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.794904 (E_RNA) where: Base-Base interactions energy: -794.697 where: short stacking energy: -340.001 Base-Backbone interact. energy: -1.065 local terms energy: -383.033420 where: bonds (distance) C4'-P energy: -71.455 bonds (distance) P-C4' energy: -73.449 flat angles C4'-P-C4' energy: -85.438 flat angles P-C4'-P energy: -58.833 tors. eta vs tors. theta energy: -93.859 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -1134.343820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.343820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.142236 (E_RNA) where: Base-Base interactions energy: -770.684 where: short stacking energy: -324.234 Base-Backbone interact. energy: -0.204 local terms energy: -364.253870 where: bonds (distance) C4'-P energy: -73.880 bonds (distance) P-C4' energy: -65.654 flat angles C4'-P-C4' energy: -73.414 flat angles P-C4'-P energy: -59.918 tors. eta vs tors. theta energy: -91.387 Dist. restrs. and SS energy: 0.798 (S_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: -1110.466229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.466229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.766852 (E_RNA) where: Base-Base interactions energy: -770.999 where: short stacking energy: -319.168 Base-Backbone interact. energy: 0.521 local terms energy: -341.288378 where: bonds (distance) C4'-P energy: -63.355 bonds (distance) P-C4' energy: -73.812 flat angles C4'-P-C4' energy: -75.259 flat angles P-C4'-P energy: -42.544 tors. eta vs tors. theta energy: -86.319 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -1058.109636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.109636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.709558 (E_RNA) where: Base-Base interactions energy: -730.216 where: short stacking energy: -297.021 Base-Backbone interact. energy: -0.726 local terms energy: -327.767714 where: bonds (distance) C4'-P energy: -59.796 bonds (distance) P-C4' energy: -60.346 flat angles C4'-P-C4' energy: -76.985 flat angles P-C4'-P energy: -46.856 tors. eta vs tors. theta energy: -83.785 Dist. restrs. and SS energy: 0.600 (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: 107 Temperature: 1.300000 Total energy: -1030.207089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.207089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.354352 (E_RNA) where: Base-Base interactions energy: -716.271 where: short stacking energy: -303.023 Base-Backbone interact. energy: -0.303 local terms energy: -314.780485 where: bonds (distance) C4'-P energy: -62.053 bonds (distance) P-C4' energy: -64.108 flat angles C4'-P-C4' energy: -69.322 flat angles P-C4'-P energy: -43.197 tors. eta vs tors. theta energy: -76.101 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -1047.994146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.994146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.154316 (E_RNA) where: Base-Base interactions energy: -728.255 where: short stacking energy: -307.732 Base-Backbone interact. energy: -1.563 local terms energy: -319.336062 where: bonds (distance) C4'-P energy: -48.868 bonds (distance) P-C4' energy: -69.819 flat angles C4'-P-C4' energy: -71.146 flat angles P-C4'-P energy: -44.825 tors. eta vs tors. theta energy: -84.678 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1385.155017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.155017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.401448 (E_RNA) where: Base-Base interactions energy: -962.597 where: short stacking energy: -433.081 Base-Backbone interact. energy: -0.314 local terms energy: -423.490637 where: bonds (distance) C4'-P energy: -73.592 bonds (distance) P-C4' energy: -72.175 flat angles C4'-P-C4' energy: -86.834 flat angles P-C4'-P energy: -58.543 tors. eta vs tors. theta energy: -132.346 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -1315.682000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.682000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.043699 (E_RNA) where: Base-Base interactions energy: -926.062 where: short stacking energy: -409.513 Base-Backbone interact. energy: -0.258 local terms energy: -389.723882 where: bonds (distance) C4'-P energy: -66.269 bonds (distance) P-C4' energy: -70.269 flat angles C4'-P-C4' energy: -86.169 flat angles P-C4'-P energy: -50.821 tors. eta vs tors. theta energy: -116.195 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -1277.818730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.818730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.841956 (E_RNA) where: Base-Base interactions energy: -887.104 where: short stacking energy: -406.516 Base-Backbone interact. energy: -1.798 local terms energy: -389.940274 where: bonds (distance) C4'-P energy: -70.780 bonds (distance) P-C4' energy: -64.716 flat angles C4'-P-C4' energy: -80.160 flat angles P-C4'-P energy: -60.664 tors. eta vs tors. theta energy: -113.620 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -1240.763439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.763439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.391577 (E_RNA) where: Base-Base interactions energy: -858.473 where: short stacking energy: -372.470 Base-Backbone interact. energy: -1.581 local terms energy: -381.337320 where: bonds (distance) C4'-P energy: -73.671 bonds (distance) P-C4' energy: -65.139 flat angles C4'-P-C4' energy: -81.561 flat angles P-C4'-P energy: -54.329 tors. eta vs tors. theta energy: -106.637 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -1235.943942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.943942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.351687 (E_RNA) where: Base-Base interactions energy: -850.865 where: short stacking energy: -367.973 Base-Backbone interact. energy: 0.708 local terms energy: -386.195214 where: bonds (distance) C4'-P energy: -75.663 bonds (distance) P-C4' energy: -69.474 flat angles C4'-P-C4' energy: -86.650 flat angles P-C4'-P energy: -51.015 tors. eta vs tors. theta energy: -103.393 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -1170.595694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.595694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.214257 (E_RNA) where: Base-Base interactions energy: -821.207 where: short stacking energy: -353.235 Base-Backbone interact. energy: -0.199 local terms energy: -349.808624 where: bonds (distance) C4'-P energy: -68.614 bonds (distance) P-C4' energy: -72.623 flat angles C4'-P-C4' energy: -72.401 flat angles P-C4'-P energy: -38.097 tors. eta vs tors. theta energy: -98.073 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -1120.462439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.462439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.667852 (E_RNA) where: Base-Base interactions energy: -793.624 where: short stacking energy: -325.508 Base-Backbone interact. energy: -1.215 local terms energy: -326.828727 where: bonds (distance) C4'-P energy: -54.376 bonds (distance) P-C4' energy: -67.009 flat angles C4'-P-C4' energy: -67.742 flat angles P-C4'-P energy: -49.767 tors. eta vs tors. theta energy: -87.934 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -1079.803080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.803080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.134846 (E_RNA) where: Base-Base interactions energy: -760.420 where: short stacking energy: -310.707 Base-Backbone interact. energy: 2.143 local terms energy: -321.857499 where: bonds (distance) C4'-P energy: -65.162 bonds (distance) P-C4' energy: -70.568 flat angles C4'-P-C4' energy: -58.716 flat angles P-C4'-P energy: -49.722 tors. eta vs tors. theta energy: -77.689 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -1081.813355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.813355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.412472 (E_RNA) where: Base-Base interactions energy: -771.861 where: short stacking energy: -315.601 Base-Backbone interact. energy: 1.892 local terms energy: -312.442900 where: bonds (distance) C4'-P energy: -65.021 bonds (distance) P-C4' energy: -59.114 flat angles C4'-P-C4' energy: -63.625 flat angles P-C4'-P energy: -43.105 tors. eta vs tors. theta energy: -81.578 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -1052.003621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.003621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.923937 (E_RNA) where: Base-Base interactions energy: -729.790 where: short stacking energy: -306.926 Base-Backbone interact. energy: 0.166 local terms energy: -323.299994 where: bonds (distance) C4'-P energy: -60.417 bonds (distance) P-C4' energy: -53.825 flat angles C4'-P-C4' energy: -78.883 flat angles P-C4'-P energy: -45.203 tors. eta vs tors. theta energy: -84.973 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1384.592497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.592497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.224165 (E_RNA) where: Base-Base interactions energy: -949.252 where: short stacking energy: -414.918 Base-Backbone interact. energy: -0.847 local terms energy: -436.125346 where: bonds (distance) C4'-P energy: -74.902 bonds (distance) P-C4' energy: -77.950 flat angles C4'-P-C4' energy: -89.342 flat angles P-C4'-P energy: -65.681 tors. eta vs tors. theta energy: -128.250 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -1346.545843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.545843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.087386 (E_RNA) where: Base-Base interactions energy: -919.290 where: short stacking energy: -417.111 Base-Backbone interact. energy: -0.257 local terms energy: -427.540309 where: bonds (distance) C4'-P energy: -83.503 bonds (distance) P-C4' energy: -68.531 flat angles C4'-P-C4' energy: -83.919 flat angles P-C4'-P energy: -61.280 tors. eta vs tors. theta energy: -130.307 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -1312.993858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.993858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.490453 (E_RNA) where: Base-Base interactions energy: -917.030 where: short stacking energy: -410.086 Base-Backbone interact. energy: -1.440 local terms energy: -395.020653 where: bonds (distance) C4'-P energy: -64.328 bonds (distance) P-C4' energy: -60.504 flat angles C4'-P-C4' energy: -85.683 flat angles P-C4'-P energy: -60.207 tors. eta vs tors. theta energy: -124.298 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -1245.663550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.663550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.657628 (E_RNA) where: Base-Base interactions energy: -864.160 where: short stacking energy: -365.334 Base-Backbone interact. energy: 0.184 local terms energy: -382.681651 where: bonds (distance) C4'-P energy: -74.969 bonds (distance) P-C4' energy: -63.882 flat angles C4'-P-C4' energy: -79.771 flat angles P-C4'-P energy: -59.582 tors. eta vs tors. theta energy: -104.477 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -1214.818650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.818650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.279588 (E_RNA) where: Base-Base interactions energy: -844.208 where: short stacking energy: -358.653 Base-Backbone interact. energy: -1.019 local terms energy: -370.052230 where: bonds (distance) C4'-P energy: -65.721 bonds (distance) P-C4' energy: -60.902 flat angles C4'-P-C4' energy: -78.775 flat angles P-C4'-P energy: -50.224 tors. eta vs tors. theta energy: -114.431 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -1184.629556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.629556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.483490 (E_RNA) where: Base-Base interactions energy: -846.611 where: short stacking energy: -361.485 Base-Backbone interact. energy: -1.239 local terms energy: -337.634083 where: bonds (distance) C4'-P energy: -57.539 bonds (distance) P-C4' energy: -64.817 flat angles C4'-P-C4' energy: -69.084 flat angles P-C4'-P energy: -50.368 tors. eta vs tors. theta energy: -95.826 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -1118.976013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.976013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.978485 (E_RNA) where: Base-Base interactions energy: -761.485 where: short stacking energy: -326.805 Base-Backbone interact. energy: 0.046 local terms energy: -358.539553 where: bonds (distance) C4'-P energy: -63.451 bonds (distance) P-C4' energy: -74.619 flat angles C4'-P-C4' energy: -78.504 flat angles P-C4'-P energy: -49.232 tors. eta vs tors. theta energy: -92.734 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -1099.683531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.683531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.649190 (E_RNA) where: Base-Base interactions energy: -770.403 where: short stacking energy: -318.103 Base-Backbone interact. energy: -0.986 local terms energy: -329.259880 where: bonds (distance) C4'-P energy: -54.943 bonds (distance) P-C4' energy: -60.121 flat angles C4'-P-C4' energy: -76.967 flat angles P-C4'-P energy: -49.811 tors. eta vs tors. theta energy: -87.418 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -1046.641906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.641906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.463857 (E_RNA) where: Base-Base interactions energy: -730.717 where: short stacking energy: -303.408 Base-Backbone interact. energy: -0.892 local terms energy: -316.854264 where: bonds (distance) C4'-P energy: -49.598 bonds (distance) P-C4' energy: -69.888 flat angles C4'-P-C4' energy: -69.158 flat angles P-C4'-P energy: -46.951 tors. eta vs tors. theta energy: -81.259 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -1020.705800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.705800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.231055 (E_RNA) where: Base-Base interactions energy: -700.700 where: short stacking energy: -286.955 Base-Backbone interact. energy: -1.400 local terms energy: -320.131824 where: bonds (distance) C4'-P energy: -74.262 bonds (distance) P-C4' energy: -53.687 flat angles C4'-P-C4' energy: -74.286 flat angles P-C4'-P energy: -39.039 tors. eta vs tors. theta energy: -78.858 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -1411.727164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.727164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.942966 (E_RNA) where: Base-Base interactions energy: -975.786 where: short stacking energy: -433.102 Base-Backbone interact. energy: -1.807 local terms energy: -435.350554 where: bonds (distance) C4'-P energy: -78.995 bonds (distance) P-C4' energy: -70.921 flat angles C4'-P-C4' energy: -91.254 flat angles P-C4'-P energy: -61.674 tors. eta vs tors. theta energy: -132.507 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -1344.660328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.660328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.059621 (E_RNA) where: Base-Base interactions energy: -929.824 where: short stacking energy: -402.780 Base-Backbone interact. energy: -1.941 local terms energy: -413.294688 where: bonds (distance) C4'-P energy: -70.862 bonds (distance) P-C4' energy: -72.034 flat angles C4'-P-C4' energy: -85.771 flat angles P-C4'-P energy: -59.149 tors. eta vs tors. theta energy: -125.479 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -1323.129274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.129274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.033769 (E_RNA) where: Base-Base interactions energy: -902.899 where: short stacking energy: -402.521 Base-Backbone interact. energy: -0.756 local terms energy: -421.379533 where: bonds (distance) C4'-P energy: -72.034 bonds (distance) P-C4' energy: -74.370 flat angles C4'-P-C4' energy: -88.243 flat angles P-C4'-P energy: -62.838 tors. eta vs tors. theta energy: -123.894 Dist. restrs. and SS energy: 1.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -1226.156625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.156625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.794098 (E_RNA) where: Base-Base interactions energy: -856.886 where: short stacking energy: -369.201 Base-Backbone interact. energy: 0.252 local terms energy: -371.159894 where: bonds (distance) C4'-P energy: -69.535 bonds (distance) P-C4' energy: -65.959 flat angles C4'-P-C4' energy: -79.605 flat angles P-C4'-P energy: -53.323 tors. eta vs tors. theta energy: -102.738 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -1191.867749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.867749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.651636 (E_RNA) where: Base-Base interactions energy: -829.689 where: short stacking energy: -352.790 Base-Backbone interact. energy: -0.229 local terms energy: -362.733591 where: bonds (distance) C4'-P energy: -73.116 bonds (distance) P-C4' energy: -47.800 flat angles C4'-P-C4' energy: -84.646 flat angles P-C4'-P energy: -50.887 tors. eta vs tors. theta energy: -106.284 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -1171.963322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.963322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.553439 (E_RNA) where: Base-Base interactions energy: -804.776 where: short stacking energy: -360.901 Base-Backbone interact. energy: 2.025 local terms energy: -369.802178 where: bonds (distance) C4'-P energy: -58.638 bonds (distance) P-C4' energy: -71.933 flat angles C4'-P-C4' energy: -73.112 flat angles P-C4'-P energy: -55.027 tors. eta vs tors. theta energy: -111.092 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -1092.620187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.620187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.069575 (E_RNA) where: Base-Base interactions energy: -751.413 where: short stacking energy: -320.801 Base-Backbone interact. energy: -1.134 local terms energy: -340.522084 where: bonds (distance) C4'-P energy: -77.632 bonds (distance) P-C4' energy: -54.633 flat angles C4'-P-C4' energy: -76.163 flat angles P-C4'-P energy: -48.074 tors. eta vs tors. theta energy: -84.020 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -1113.107343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.107343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.901327 (E_RNA) where: Base-Base interactions energy: -781.863 where: short stacking energy: -322.297 Base-Backbone interact. energy: 0.260 local terms energy: -332.297468 where: bonds (distance) C4'-P energy: -61.995 bonds (distance) P-C4' energy: -67.659 flat angles C4'-P-C4' energy: -70.090 flat angles P-C4'-P energy: -43.779 tors. eta vs tors. theta energy: -88.775 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -1045.595602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.595602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.748105 (E_RNA) where: Base-Base interactions energy: -734.698 where: short stacking energy: -289.654 Base-Backbone interact. energy: -1.507 local terms energy: -310.543210 where: bonds (distance) C4'-P energy: -66.154 bonds (distance) P-C4' energy: -47.349 flat angles C4'-P-C4' energy: -72.222 flat angles P-C4'-P energy: -62.616 tors. eta vs tors. theta energy: -62.202 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -1013.610586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.610586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.990917 (E_RNA) where: Base-Base interactions energy: -706.964 where: short stacking energy: -303.500 Base-Backbone interact. energy: -0.945 local terms energy: -307.081620 where: bonds (distance) C4'-P energy: -55.179 bonds (distance) P-C4' energy: -57.902 flat angles C4'-P-C4' energy: -69.409 flat angles P-C4'-P energy: -51.883 tors. eta vs tors. theta energy: -72.708 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1411.930588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.930588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.574988 (E_RNA) where: Base-Base interactions energy: -975.518 where: short stacking energy: -434.836 Base-Backbone interact. energy: 2.867 local terms energy: -439.924229 where: bonds (distance) C4'-P energy: -75.149 bonds (distance) P-C4' energy: -79.741 flat angles C4'-P-C4' energy: -85.092 flat angles P-C4'-P energy: -65.821 tors. eta vs tors. theta energy: -134.121 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -1337.574451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.574451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.491304 (E_RNA) where: Base-Base interactions energy: -910.792 where: short stacking energy: -418.121 Base-Backbone interact. energy: -0.454 local terms energy: -427.245518 where: bonds (distance) C4'-P energy: -76.040 bonds (distance) P-C4' energy: -64.598 flat angles C4'-P-C4' energy: -90.771 flat angles P-C4'-P energy: -66.009 tors. eta vs tors. theta energy: -129.828 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -1292.650301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.650301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.881423 (E_RNA) where: Base-Base interactions energy: -887.477 where: short stacking energy: -383.533 Base-Backbone interact. energy: 0.547 local terms energy: -406.952248 where: bonds (distance) C4'-P energy: -77.060 bonds (distance) P-C4' energy: -64.795 flat angles C4'-P-C4' energy: -88.648 flat angles P-C4'-P energy: -64.952 tors. eta vs tors. theta energy: -111.498 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -1238.097869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.097869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.751293 (E_RNA) where: Base-Base interactions energy: -838.002 where: short stacking energy: -395.904 Base-Backbone interact. energy: -0.625 local terms energy: -400.124782 where: bonds (distance) C4'-P energy: -70.355 bonds (distance) P-C4' energy: -77.930 flat angles C4'-P-C4' energy: -84.066 flat angles P-C4'-P energy: -53.402 tors. eta vs tors. theta energy: -114.371 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -1181.152179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.152179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.743142 (E_RNA) where: Base-Base interactions energy: -826.158 where: short stacking energy: -359.271 Base-Backbone interact. energy: 1.189 local terms energy: -357.773552 where: bonds (distance) C4'-P energy: -63.494 bonds (distance) P-C4' energy: -64.297 flat angles C4'-P-C4' energy: -68.537 flat angles P-C4'-P energy: -52.429 tors. eta vs tors. theta energy: -109.017 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -1172.254463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.254463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.953842 (E_RNA) where: Base-Base interactions energy: -821.392 where: short stacking energy: -375.646 Base-Backbone interact. energy: -0.399 local terms energy: -351.163330 where: bonds (distance) C4'-P energy: -52.933 bonds (distance) P-C4' energy: -56.905 flat angles C4'-P-C4' energy: -78.485 flat angles P-C4'-P energy: -47.583 tors. eta vs tors. theta energy: -115.257 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -1100.564661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.564661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.621252 (E_RNA) where: Base-Base interactions energy: -770.707 where: short stacking energy: -334.846 Base-Backbone interact. energy: -1.701 local terms energy: -330.213214 where: bonds (distance) C4'-P energy: -63.165 bonds (distance) P-C4' energy: -58.903 flat angles C4'-P-C4' energy: -72.803 flat angles P-C4'-P energy: -46.164 tors. eta vs tors. theta energy: -89.178 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -1114.442876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.442876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.680738 (E_RNA) where: Base-Base interactions energy: -772.841 where: short stacking energy: -345.198 Base-Backbone interact. energy: -1.422 local terms energy: -341.418084 where: bonds (distance) C4'-P energy: -73.978 bonds (distance) P-C4' energy: -60.997 flat angles C4'-P-C4' energy: -62.614 flat angles P-C4'-P energy: -40.702 tors. eta vs tors. theta energy: -103.127 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -1046.316549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.316549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.505708 (E_RNA) where: Base-Base interactions energy: -730.116 where: short stacking energy: -304.575 Base-Backbone interact. energy: -1.668 local terms energy: -315.721362 where: bonds (distance) C4'-P energy: -57.670 bonds (distance) P-C4' energy: -59.451 flat angles C4'-P-C4' energy: -72.236 flat angles P-C4'-P energy: -46.070 tors. eta vs tors. theta energy: -80.295 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -1013.182463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.182463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.707746 (E_RNA) where: Base-Base interactions energy: -726.931 where: short stacking energy: -300.124 Base-Backbone interact. energy: 1.110 local terms energy: -287.886693 where: bonds (distance) C4'-P energy: -50.781 bonds (distance) P-C4' energy: -51.361 flat angles C4'-P-C4' energy: -55.262 flat angles P-C4'-P energy: -44.899 tors. eta vs tors. theta energy: -85.584 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1412.294685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.294685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.656174 (E_RNA) where: Base-Base interactions energy: -961.500 where: short stacking energy: -420.503 Base-Backbone interact. energy: -1.871 local terms energy: -450.285162 where: bonds (distance) C4'-P energy: -79.689 bonds (distance) P-C4' energy: -83.461 flat angles C4'-P-C4' energy: -87.856 flat angles P-C4'-P energy: -66.547 tors. eta vs tors. theta energy: -132.732 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -1345.366520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.366520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.027399 (E_RNA) where: Base-Base interactions energy: -934.154 where: short stacking energy: -421.427 Base-Backbone interact. energy: -1.065 local terms energy: -410.808719 where: bonds (distance) C4'-P energy: -72.154 bonds (distance) P-C4' energy: -63.622 flat angles C4'-P-C4' energy: -91.475 flat angles P-C4'-P energy: -53.919 tors. eta vs tors. theta energy: -129.639 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -1312.151115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.151115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.888952 (E_RNA) where: Base-Base interactions energy: -892.204 where: short stacking energy: -406.625 Base-Backbone interact. energy: -0.267 local terms energy: -420.417826 where: bonds (distance) C4'-P energy: -69.301 bonds (distance) P-C4' energy: -78.482 flat angles C4'-P-C4' energy: -85.130 flat angles P-C4'-P energy: -59.377 tors. eta vs tors. theta energy: -128.128 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -1229.427698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.427698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.127575 (E_RNA) where: Base-Base interactions energy: -856.404 where: short stacking energy: -369.157 Base-Backbone interact. energy: 1.098 local terms energy: -374.821675 where: bonds (distance) C4'-P energy: -63.300 bonds (distance) P-C4' energy: -61.010 flat angles C4'-P-C4' energy: -86.760 flat angles P-C4'-P energy: -59.506 tors. eta vs tors. theta energy: -104.246 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -1178.787650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.787650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.703526 (E_RNA) where: Base-Base interactions energy: -798.944 where: short stacking energy: -349.651 Base-Backbone interact. energy: -1.043 local terms energy: -379.716670 where: bonds (distance) C4'-P energy: -67.932 bonds (distance) P-C4' energy: -79.418 flat angles C4'-P-C4' energy: -79.381 flat angles P-C4'-P energy: -56.666 tors. eta vs tors. theta energy: -96.320 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -1143.983473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.983473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.401232 (E_RNA) where: Base-Base interactions energy: -802.352 where: short stacking energy: -335.060 Base-Backbone interact. energy: 1.076 local terms energy: -343.125442 where: bonds (distance) C4'-P energy: -58.157 bonds (distance) P-C4' energy: -70.420 flat angles C4'-P-C4' energy: -78.082 flat angles P-C4'-P energy: -49.001 tors. eta vs tors. theta energy: -87.465 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -1116.142455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.142455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.933944 (E_RNA) where: Base-Base interactions energy: -779.262 where: short stacking energy: -315.064 Base-Backbone interact. energy: -1.029 local terms energy: -336.642662 where: bonds (distance) C4'-P energy: -57.469 bonds (distance) P-C4' energy: -68.298 flat angles C4'-P-C4' energy: -76.026 flat angles P-C4'-P energy: -47.599 tors. eta vs tors. theta energy: -87.251 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -1037.317173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.317173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.323067 (E_RNA) where: Base-Base interactions energy: -713.938 where: short stacking energy: -298.678 Base-Backbone interact. energy: -2.154 local terms energy: -322.230613 where: bonds (distance) C4'-P energy: -68.776 bonds (distance) P-C4' energy: -66.956 flat angles C4'-P-C4' energy: -71.089 flat angles P-C4'-P energy: -49.082 tors. eta vs tors. theta energy: -66.327 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -1056.381428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.381428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.391398 (E_RNA) where: Base-Base interactions energy: -745.469 where: short stacking energy: -294.019 Base-Backbone interact. energy: -0.673 local terms energy: -311.249986 where: bonds (distance) C4'-P energy: -65.658 bonds (distance) P-C4' energy: -46.036 flat angles C4'-P-C4' energy: -76.631 flat angles P-C4'-P energy: -50.261 tors. eta vs tors. theta energy: -72.663 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -1018.615701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.615701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.471065 (E_RNA) where: Base-Base interactions energy: -717.571 where: short stacking energy: -300.737 Base-Backbone interact. energy: -1.171 local terms energy: -300.728218 where: bonds (distance) C4'-P energy: -64.857 bonds (distance) P-C4' energy: -60.395 flat angles C4'-P-C4' energy: -62.822 flat angles P-C4'-P energy: -37.298 tors. eta vs tors. theta energy: -75.356 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1389.708934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.708934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.772373 (E_RNA) where: Base-Base interactions energy: -948.228 where: short stacking energy: -424.445 Base-Backbone interact. energy: -2.247 local terms energy: -440.297258 where: bonds (distance) C4'-P energy: -66.036 bonds (distance) P-C4' energy: -84.054 flat angles C4'-P-C4' energy: -92.611 flat angles P-C4'-P energy: -64.141 tors. eta vs tors. theta energy: -133.455 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -1340.200556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.200556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.886237 (E_RNA) where: Base-Base interactions energy: -934.021 where: short stacking energy: -398.795 Base-Backbone interact. energy: -0.598 local terms energy: -406.266896 where: bonds (distance) C4'-P energy: -60.433 bonds (distance) P-C4' energy: -74.916 flat angles C4'-P-C4' energy: -84.587 flat angles P-C4'-P energy: -65.387 tors. eta vs tors. theta energy: -120.944 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -1295.631342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.631342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.287130 (E_RNA) where: Base-Base interactions energy: -898.379 where: short stacking energy: -393.928 Base-Backbone interact. energy: -0.907 local terms energy: -397.001282 where: bonds (distance) C4'-P energy: -65.588 bonds (distance) P-C4' energy: -75.890 flat angles C4'-P-C4' energy: -82.909 flat angles P-C4'-P energy: -56.716 tors. eta vs tors. theta energy: -115.899 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -1268.649960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.649960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.307772 (E_RNA) where: Base-Base interactions energy: -876.274 where: short stacking energy: -400.734 Base-Backbone interact. energy: 0.511 local terms energy: -393.544779 where: bonds (distance) C4'-P energy: -62.926 bonds (distance) P-C4' energy: -75.218 flat angles C4'-P-C4' energy: -74.706 flat angles P-C4'-P energy: -63.921 tors. eta vs tors. theta energy: -116.773 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -1175.532544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.532544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.159984 (E_RNA) where: Base-Base interactions energy: -810.911 where: short stacking energy: -355.564 Base-Backbone interact. energy: -1.488 local terms energy: -363.761238 where: bonds (distance) C4'-P energy: -61.207 bonds (distance) P-C4' energy: -71.839 flat angles C4'-P-C4' energy: -83.806 flat angles P-C4'-P energy: -55.144 tors. eta vs tors. theta energy: -91.766 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -1144.257303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.257303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.415969 (E_RNA) where: Base-Base interactions energy: -775.862 where: short stacking energy: -343.746 Base-Backbone interact. energy: -1.150 local terms energy: -368.403492 where: bonds (distance) C4'-P energy: -70.604 bonds (distance) P-C4' energy: -78.712 flat angles C4'-P-C4' energy: -69.526 flat angles P-C4'-P energy: -56.312 tors. eta vs tors. theta energy: -93.250 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -1124.528150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.528150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.068123 (E_RNA) where: Base-Base interactions energy: -772.115 where: short stacking energy: -329.321 Base-Backbone interact. energy: -0.714 local terms energy: -352.239799 where: bonds (distance) C4'-P energy: -68.135 bonds (distance) P-C4' energy: -65.290 flat angles C4'-P-C4' energy: -76.781 flat angles P-C4'-P energy: -42.910 tors. eta vs tors. theta energy: -99.124 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -1054.084334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.084334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.203723 (E_RNA) where: Base-Base interactions energy: -742.894 where: short stacking energy: -313.632 Base-Backbone interact. energy: 3.176 local terms energy: -315.486207 where: bonds (distance) C4'-P energy: -52.538 bonds (distance) P-C4' energy: -57.904 flat angles C4'-P-C4' energy: -67.625 flat angles P-C4'-P energy: -43.955 tors. eta vs tors. theta energy: -93.463 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -1042.077715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.077715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.408910 (E_RNA) where: Base-Base interactions energy: -740.604 where: short stacking energy: -305.126 Base-Backbone interact. energy: 1.670 local terms energy: -304.474660 where: bonds (distance) C4'-P energy: -65.069 bonds (distance) P-C4' energy: -56.427 flat angles C4'-P-C4' energy: -61.793 flat angles P-C4'-P energy: -39.166 tors. eta vs tors. theta energy: -82.020 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -1027.192657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.192657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.044594 (E_RNA) where: Base-Base interactions energy: -713.093 where: short stacking energy: -284.258 Base-Backbone interact. energy: -2.379 local terms energy: -312.571636 where: bonds (distance) C4'-P energy: -49.867 bonds (distance) P-C4' energy: -64.964 flat angles C4'-P-C4' energy: -62.277 flat angles P-C4'-P energy: -49.971 tors. eta vs tors. theta energy: -85.492 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1395.817370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.817370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.911879 (E_RNA) where: Base-Base interactions energy: -980.236 where: short stacking energy: -439.212 Base-Backbone interact. energy: -0.803 local terms energy: -416.872932 where: bonds (distance) C4'-P energy: -72.692 bonds (distance) P-C4' energy: -72.839 flat angles C4'-P-C4' energy: -78.443 flat angles P-C4'-P energy: -59.128 tors. eta vs tors. theta energy: -133.771 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -1330.030969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.030969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.682916 (E_RNA) where: Base-Base interactions energy: -900.889 where: short stacking energy: -407.829 Base-Backbone interact. energy: -1.194 local terms energy: -428.600195 where: bonds (distance) C4'-P energy: -72.603 bonds (distance) P-C4' energy: -82.320 flat angles C4'-P-C4' energy: -84.487 flat angles P-C4'-P energy: -61.491 tors. eta vs tors. theta energy: -127.699 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -1290.020098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.020098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.260852 (E_RNA) where: Base-Base interactions energy: -896.173 where: short stacking energy: -382.610 Base-Backbone interact. energy: 0.586 local terms energy: -396.673847 where: bonds (distance) C4'-P energy: -72.559 bonds (distance) P-C4' energy: -76.486 flat angles C4'-P-C4' energy: -89.131 flat angles P-C4'-P energy: -52.768 tors. eta vs tors. theta energy: -105.730 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -1237.327812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.327812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.825092 (E_RNA) where: Base-Base interactions energy: -847.137 where: short stacking energy: -360.666 Base-Backbone interact. energy: -0.924 local terms energy: -389.764006 where: bonds (distance) C4'-P energy: -71.885 bonds (distance) P-C4' energy: -69.557 flat angles C4'-P-C4' energy: -84.310 flat angles P-C4'-P energy: -56.797 tors. eta vs tors. theta energy: -107.214 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -1158.545739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.545739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.003375 (E_RNA) where: Base-Base interactions energy: -809.064 where: short stacking energy: -344.542 Base-Backbone interact. energy: -0.650 local terms energy: -350.289693 where: bonds (distance) C4'-P energy: -67.744 bonds (distance) P-C4' energy: -65.310 flat angles C4'-P-C4' energy: -76.767 flat angles P-C4'-P energy: -48.524 tors. eta vs tors. theta energy: -91.944 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -1157.946193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.946193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.378217 (E_RNA) where: Base-Base interactions energy: -805.737 where: short stacking energy: -340.157 Base-Backbone interact. energy: -0.638 local terms energy: -353.003954 where: bonds (distance) C4'-P energy: -66.928 bonds (distance) P-C4' energy: -68.221 flat angles C4'-P-C4' energy: -73.456 flat angles P-C4'-P energy: -46.285 tors. eta vs tors. theta energy: -98.114 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -1118.937878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.937878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.825235 (E_RNA) where: Base-Base interactions energy: -780.263 where: short stacking energy: -329.003 Base-Backbone interact. energy: -1.670 local terms energy: -337.893084 where: bonds (distance) C4'-P energy: -57.310 bonds (distance) P-C4' energy: -64.585 flat angles C4'-P-C4' energy: -85.129 flat angles P-C4'-P energy: -48.205 tors. eta vs tors. theta energy: -82.664 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -1070.637183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.637183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.485514 (E_RNA) where: Base-Base interactions energy: -724.481 where: short stacking energy: -303.807 Base-Backbone interact. energy: -1.240 local terms energy: -345.764608 where: bonds (distance) C4'-P energy: -71.203 bonds (distance) P-C4' energy: -77.162 flat angles C4'-P-C4' energy: -73.080 flat angles P-C4'-P energy: -48.515 tors. eta vs tors. theta energy: -75.804 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -1062.717565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.717565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.596283 (E_RNA) where: Base-Base interactions energy: -728.877 where: short stacking energy: -293.308 Base-Backbone interact. energy: -0.954 local terms energy: -333.765863 where: bonds (distance) C4'-P energy: -69.315 bonds (distance) P-C4' energy: -70.093 flat angles C4'-P-C4' energy: -65.923 flat angles P-C4'-P energy: -48.441 tors. eta vs tors. theta energy: -79.994 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -1018.234675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.234675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.022161 (E_RNA) where: Base-Base interactions energy: -712.964 where: short stacking energy: -289.784 Base-Backbone interact. energy: -0.792 local terms energy: -305.266590 where: bonds (distance) C4'-P energy: -57.677 bonds (distance) P-C4' energy: -56.599 flat angles C4'-P-C4' energy: -68.835 flat angles P-C4'-P energy: -44.777 tors. eta vs tors. theta energy: -77.378 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -1402.753174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.753174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.332007 (E_RNA) where: Base-Base interactions energy: -969.387 where: short stacking energy: -432.945 Base-Backbone interact. energy: -1.165 local terms energy: -432.780521 where: bonds (distance) C4'-P energy: -64.490 bonds (distance) P-C4' energy: -83.625 flat angles C4'-P-C4' energy: -93.394 flat angles P-C4'-P energy: -61.269 tors. eta vs tors. theta energy: -130.002 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -1338.088666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.088666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.669040 (E_RNA) where: Base-Base interactions energy: -931.199 where: short stacking energy: -413.553 Base-Backbone interact. energy: -0.928 local terms energy: -407.541697 where: bonds (distance) C4'-P energy: -68.869 bonds (distance) P-C4' energy: -74.875 flat angles C4'-P-C4' energy: -86.523 flat angles P-C4'-P energy: -56.166 tors. eta vs tors. theta energy: -121.108 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -1295.560602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.560602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.447564 (E_RNA) where: Base-Base interactions energy: -904.247 where: short stacking energy: -366.928 Base-Backbone interact. energy: -1.857 local terms energy: -391.343980 where: bonds (distance) C4'-P energy: -70.979 bonds (distance) P-C4' energy: -71.664 flat angles C4'-P-C4' energy: -90.632 flat angles P-C4'-P energy: -57.948 tors. eta vs tors. theta energy: -100.122 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -1240.285660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.285660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.596221 (E_RNA) where: Base-Base interactions energy: -862.232 where: short stacking energy: -381.739 Base-Backbone interact. energy: -0.293 local terms energy: -379.070998 where: bonds (distance) C4'-P energy: -60.514 bonds (distance) P-C4' energy: -72.941 flat angles C4'-P-C4' energy: -76.648 flat angles P-C4'-P energy: -55.065 tors. eta vs tors. theta energy: -113.903 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -1190.807989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.807989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.623550 (E_RNA) where: Base-Base interactions energy: -825.380 where: short stacking energy: -356.585 Base-Backbone interact. energy: 0.184 local terms energy: -366.427465 where: bonds (distance) C4'-P energy: -70.610 bonds (distance) P-C4' energy: -60.732 flat angles C4'-P-C4' energy: -77.883 flat angles P-C4'-P energy: -53.250 tors. eta vs tors. theta energy: -103.951 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -1125.387899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.387899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.400676 (E_RNA) where: Base-Base interactions energy: -776.730 where: short stacking energy: -328.909 Base-Backbone interact. energy: -0.504 local terms energy: -349.167344 where: bonds (distance) C4'-P energy: -72.287 bonds (distance) P-C4' energy: -72.148 flat angles C4'-P-C4' energy: -77.967 flat angles P-C4'-P energy: -40.044 tors. eta vs tors. theta energy: -86.721 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -1130.072672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.072672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.057236 (E_RNA) where: Base-Base interactions energy: -774.288 where: short stacking energy: -323.035 Base-Backbone interact. energy: -1.529 local terms energy: -356.240964 where: bonds (distance) C4'-P energy: -49.026 bonds (distance) P-C4' energy: -71.209 flat angles C4'-P-C4' energy: -84.910 flat angles P-C4'-P energy: -54.022 tors. eta vs tors. theta energy: -97.074 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -1076.132978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.132978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.936025 (E_RNA) where: Base-Base interactions energy: -767.892 where: short stacking energy: -333.984 Base-Backbone interact. energy: 2.345 local terms energy: -311.388425 where: bonds (distance) C4'-P energy: -57.440 bonds (distance) P-C4' energy: -67.195 flat angles C4'-P-C4' energy: -74.609 flat angles P-C4'-P energy: -37.026 tors. eta vs tors. theta energy: -75.119 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -1034.359063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.359063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.651648 (E_RNA) where: Base-Base interactions energy: -753.507 where: short stacking energy: -305.359 Base-Backbone interact. energy: 2.050 local terms energy: -283.194978 where: bonds (distance) C4'-P energy: -46.148 bonds (distance) P-C4' energy: -67.771 flat angles C4'-P-C4' energy: -74.789 flat angles P-C4'-P energy: -31.728 tors. eta vs tors. theta energy: -62.760 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -1051.877457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.877457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.428323 (E_RNA) where: Base-Base interactions energy: -742.561 where: short stacking energy: -304.153 Base-Backbone interact. energy: 0.763 local terms energy: -310.630346 where: bonds (distance) C4'-P energy: -60.867 bonds (distance) P-C4' energy: -68.519 flat angles C4'-P-C4' energy: -67.132 flat angles P-C4'-P energy: -35.483 tors. eta vs tors. theta energy: -78.629 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1369.100542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.100542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.201069 (E_RNA) where: Base-Base interactions energy: -933.722 where: short stacking energy: -421.491 Base-Backbone interact. energy: 1.024 local terms energy: -437.503132 where: bonds (distance) C4'-P energy: -79.432 bonds (distance) P-C4' energy: -76.555 flat angles C4'-P-C4' energy: -84.926 flat angles P-C4'-P energy: -61.237 tors. eta vs tors. theta energy: -135.353 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -1341.391782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.391782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.406478 (E_RNA) where: Base-Base interactions energy: -921.596 where: short stacking energy: -420.653 Base-Backbone interact. energy: -1.578 local terms energy: -419.232473 where: bonds (distance) C4'-P energy: -69.290 bonds (distance) P-C4' energy: -78.206 flat angles C4'-P-C4' energy: -87.782 flat angles P-C4'-P energy: -56.720 tors. eta vs tors. theta energy: -127.235 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -1264.454040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.454040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.413298 (E_RNA) where: Base-Base interactions energy: -875.463 where: short stacking energy: -378.738 Base-Backbone interact. energy: -0.239 local terms energy: -390.710514 where: bonds (distance) C4'-P energy: -67.084 bonds (distance) P-C4' energy: -74.000 flat angles C4'-P-C4' energy: -85.969 flat angles P-C4'-P energy: -55.357 tors. eta vs tors. theta energy: -108.301 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -1214.680935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.680935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.088992 (E_RNA) where: Base-Base interactions energy: -833.091 where: short stacking energy: -372.413 Base-Backbone interact. energy: 1.295 local terms energy: -383.292657 where: bonds (distance) C4'-P energy: -67.832 bonds (distance) P-C4' energy: -80.432 flat angles C4'-P-C4' energy: -79.196 flat angles P-C4'-P energy: -59.765 tors. eta vs tors. theta energy: -96.067 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -1192.600610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.600610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.606037 (E_RNA) where: Base-Base interactions energy: -819.510 where: short stacking energy: -361.143 Base-Backbone interact. energy: 0.451 local terms energy: -374.546495 where: bonds (distance) C4'-P energy: -66.665 bonds (distance) P-C4' energy: -74.976 flat angles C4'-P-C4' energy: -81.854 flat angles P-C4'-P energy: -57.585 tors. eta vs tors. theta energy: -93.467 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -1135.608924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.608924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.219374 (E_RNA) where: Base-Base interactions energy: -782.331 where: short stacking energy: -352.729 Base-Backbone interact. energy: -0.329 local terms energy: -353.559778 where: bonds (distance) C4'-P energy: -56.084 bonds (distance) P-C4' energy: -67.471 flat angles C4'-P-C4' energy: -73.524 flat angles P-C4'-P energy: -58.797 tors. eta vs tors. theta energy: -97.685 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -1131.279854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.279854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.594581 (E_RNA) where: Base-Base interactions energy: -783.997 where: short stacking energy: -350.237 Base-Backbone interact. energy: -0.928 local terms energy: -347.668839 where: bonds (distance) C4'-P energy: -60.477 bonds (distance) P-C4' energy: -68.994 flat angles C4'-P-C4' energy: -74.126 flat angles P-C4'-P energy: -49.097 tors. eta vs tors. theta energy: -94.975 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -1084.883677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.883677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.968599 (E_RNA) where: Base-Base interactions energy: -734.758 where: short stacking energy: -299.226 Base-Backbone interact. energy: -1.612 local terms energy: -349.599017 where: bonds (distance) C4'-P energy: -70.642 bonds (distance) P-C4' energy: -67.336 flat angles C4'-P-C4' energy: -74.491 flat angles P-C4'-P energy: -50.241 tors. eta vs tors. theta energy: -86.889 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -1052.772602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.772602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.461509 (E_RNA) where: Base-Base interactions energy: -730.121 where: short stacking energy: -309.861 Base-Backbone interact. energy: -2.089 local terms energy: -321.251532 where: bonds (distance) C4'-P energy: -58.439 bonds (distance) P-C4' energy: -66.283 flat angles C4'-P-C4' energy: -71.418 flat angles P-C4'-P energy: -40.224 tors. eta vs tors. theta energy: -84.888 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -1027.550543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.550543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.944026 (E_RNA) where: Base-Base interactions energy: -707.217 where: short stacking energy: -276.401 Base-Backbone interact. energy: -1.406 local terms energy: -320.320199 where: bonds (distance) C4'-P energy: -68.130 bonds (distance) P-C4' energy: -64.332 flat angles C4'-P-C4' energy: -65.894 flat angles P-C4'-P energy: -42.859 tors. eta vs tors. theta energy: -79.105 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1390.475676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.475676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.867413 (E_RNA) where: Base-Base interactions energy: -954.501 where: short stacking energy: -422.332 Base-Backbone interact. energy: -0.609 local terms energy: -435.757221 where: bonds (distance) C4'-P energy: -71.723 bonds (distance) P-C4' energy: -83.243 flat angles C4'-P-C4' energy: -94.804 flat angles P-C4'-P energy: -56.515 tors. eta vs tors. theta energy: -129.473 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -1288.992685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.992685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.804569 (E_RNA) where: Base-Base interactions energy: -882.243 where: short stacking energy: -388.490 Base-Backbone interact. energy: -2.126 local terms energy: -405.435548 where: bonds (distance) C4'-P energy: -76.762 bonds (distance) P-C4' energy: -75.771 flat angles C4'-P-C4' energy: -85.987 flat angles P-C4'-P energy: -56.671 tors. eta vs tors. theta energy: -110.244 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -1256.990948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.990948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.752967 (E_RNA) where: Base-Base interactions energy: -851.893 where: short stacking energy: -395.710 Base-Backbone interact. energy: 0.164 local terms energy: -406.023659 where: bonds (distance) C4'-P energy: -69.111 bonds (distance) P-C4' energy: -77.588 flat angles C4'-P-C4' energy: -85.733 flat angles P-C4'-P energy: -56.201 tors. eta vs tors. theta energy: -117.390 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -1227.941900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.941900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.281470 (E_RNA) where: Base-Base interactions energy: -841.924 where: short stacking energy: -366.290 Base-Backbone interact. energy: -1.024 local terms energy: -385.333836 where: bonds (distance) C4'-P energy: -67.643 bonds (distance) P-C4' energy: -74.855 flat angles C4'-P-C4' energy: -79.903 flat angles P-C4'-P energy: -52.700 tors. eta vs tors. theta energy: -110.232 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -1182.910213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.910213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.689952 (E_RNA) where: Base-Base interactions energy: -831.238 where: short stacking energy: -347.218 Base-Backbone interact. energy: -0.685 local terms energy: -351.767078 where: bonds (distance) C4'-P energy: -60.972 bonds (distance) P-C4' energy: -64.286 flat angles C4'-P-C4' energy: -82.339 flat angles P-C4'-P energy: -49.104 tors. eta vs tors. theta energy: -95.066 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -1141.521102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.521102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.880562 (E_RNA) where: Base-Base interactions energy: -782.003 where: short stacking energy: -323.032 Base-Backbone interact. energy: -1.822 local terms energy: -358.055508 where: bonds (distance) C4'-P energy: -71.514 bonds (distance) P-C4' energy: -71.669 flat angles C4'-P-C4' energy: -79.114 flat angles P-C4'-P energy: -47.180 tors. eta vs tors. theta energy: -88.577 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -1106.486797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.486797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.495417 (E_RNA) where: Base-Base interactions energy: -772.245 where: short stacking energy: -321.357 Base-Backbone interact. energy: 0.399 local terms energy: -335.649725 where: bonds (distance) C4'-P energy: -63.916 bonds (distance) P-C4' energy: -60.428 flat angles C4'-P-C4' energy: -70.583 flat angles P-C4'-P energy: -48.363 tors. eta vs tors. theta energy: -92.359 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -1126.690519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.690519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.839114 (E_RNA) where: Base-Base interactions energy: -781.629 where: short stacking energy: -318.000 Base-Backbone interact. energy: -0.332 local terms energy: -346.878529 where: bonds (distance) C4'-P energy: -55.100 bonds (distance) P-C4' energy: -71.120 flat angles C4'-P-C4' energy: -85.031 flat angles P-C4'-P energy: -51.182 tors. eta vs tors. theta energy: -84.445 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -1061.489644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.489644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.230606 (E_RNA) where: Base-Base interactions energy: -743.154 where: short stacking energy: -305.178 Base-Backbone interact. energy: -0.716 local terms energy: -318.359725 where: bonds (distance) C4'-P energy: -51.745 bonds (distance) P-C4' energy: -65.396 flat angles C4'-P-C4' energy: -72.362 flat angles P-C4'-P energy: -41.130 tors. eta vs tors. theta energy: -87.727 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -1017.135795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.135795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.420693 (E_RNA) where: Base-Base interactions energy: -687.257 where: short stacking energy: -278.442 Base-Backbone interact. energy: -1.703 local terms energy: -329.460686 where: bonds (distance) C4'-P energy: -62.391 bonds (distance) P-C4' energy: -77.396 flat angles C4'-P-C4' energy: -79.282 flat angles P-C4'-P energy: -49.372 tors. eta vs tors. theta energy: -61.019 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1363.090688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.090688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.573919 (E_RNA) where: Base-Base interactions energy: -927.170 where: short stacking energy: -414.660 Base-Backbone interact. energy: 0.656 local terms energy: -437.059532 where: bonds (distance) C4'-P energy: -79.934 bonds (distance) P-C4' energy: -78.553 flat angles C4'-P-C4' energy: -89.685 flat angles P-C4'-P energy: -61.048 tors. eta vs tors. theta energy: -127.839 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -1304.858642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.858642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.321356 (E_RNA) where: Base-Base interactions energy: -906.127 where: short stacking energy: -409.733 Base-Backbone interact. energy: -0.945 local terms energy: -399.249055 where: bonds (distance) C4'-P energy: -56.220 bonds (distance) P-C4' energy: -79.710 flat angles C4'-P-C4' energy: -83.179 flat angles P-C4'-P energy: -58.749 tors. eta vs tors. theta energy: -121.391 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -1271.762334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.762334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.923830 (E_RNA) where: Base-Base interactions energy: -872.736 where: short stacking energy: -379.130 Base-Backbone interact. energy: -2.087 local terms energy: -397.100649 where: bonds (distance) C4'-P energy: -79.508 bonds (distance) P-C4' energy: -80.451 flat angles C4'-P-C4' energy: -77.715 flat angles P-C4'-P energy: -58.414 tors. eta vs tors. theta energy: -101.012 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -1226.639917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.639917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.663968 (E_RNA) where: Base-Base interactions energy: -839.106 where: short stacking energy: -353.227 Base-Backbone interact. energy: -0.958 local terms energy: -387.599847 where: bonds (distance) C4'-P energy: -70.191 bonds (distance) P-C4' energy: -76.843 flat angles C4'-P-C4' energy: -86.444 flat angles P-C4'-P energy: -50.509 tors. eta vs tors. theta energy: -103.612 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -1211.792781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.792781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.268923 (E_RNA) where: Base-Base interactions energy: -848.845 where: short stacking energy: -362.873 Base-Backbone interact. energy: 3.581 local terms energy: -367.004797 where: bonds (distance) C4'-P energy: -56.280 bonds (distance) P-C4' energy: -69.123 flat angles C4'-P-C4' energy: -87.711 flat angles P-C4'-P energy: -60.811 tors. eta vs tors. theta energy: -93.080 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -1143.117778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.117778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.721801 (E_RNA) where: Base-Base interactions energy: -792.897 where: short stacking energy: -345.995 Base-Backbone interact. energy: -0.780 local terms energy: -350.045082 where: bonds (distance) C4'-P energy: -61.079 bonds (distance) P-C4' energy: -58.908 flat angles C4'-P-C4' energy: -80.624 flat angles P-C4'-P energy: -54.800 tors. eta vs tors. theta energy: -94.634 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -1131.800119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.800119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.236211 (E_RNA) where: Base-Base interactions energy: -787.303 where: short stacking energy: -316.969 Base-Backbone interact. energy: -0.699 local terms energy: -344.234670 where: bonds (distance) C4'-P energy: -67.954 bonds (distance) P-C4' energy: -75.442 flat angles C4'-P-C4' energy: -80.582 flat angles P-C4'-P energy: -36.319 tors. eta vs tors. theta energy: -83.938 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -1079.186766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.186766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.769477 (E_RNA) where: Base-Base interactions energy: -758.181 where: short stacking energy: -322.112 Base-Backbone interact. energy: -0.871 local terms energy: -321.717584 where: bonds (distance) C4'-P energy: -51.655 bonds (distance) P-C4' energy: -66.852 flat angles C4'-P-C4' energy: -70.974 flat angles P-C4'-P energy: -42.162 tors. eta vs tors. theta energy: -90.074 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -1049.865468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.865468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.876547 (E_RNA) where: Base-Base interactions energy: -740.419 where: short stacking energy: -297.909 Base-Backbone interact. energy: 0.835 local terms energy: -311.292787 where: bonds (distance) C4'-P energy: -57.138 bonds (distance) P-C4' energy: -65.117 flat angles C4'-P-C4' energy: -73.411 flat angles P-C4'-P energy: -42.499 tors. eta vs tors. theta energy: -73.127 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -1003.681839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.681839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.480016 (E_RNA) where: Base-Base interactions energy: -719.264 where: short stacking energy: -288.729 Base-Backbone interact. energy: 2.500 local terms energy: -287.716210 where: bonds (distance) C4'-P energy: -54.556 bonds (distance) P-C4' energy: -61.462 flat angles C4'-P-C4' energy: -51.278 flat angles P-C4'-P energy: -48.874 tors. eta vs tors. theta energy: -71.546 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1398.694881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.694881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.414239 (E_RNA) where: Base-Base interactions energy: -947.818 where: short stacking energy: -441.145 Base-Backbone interact. energy: -0.931 local terms energy: -450.665462 where: bonds (distance) C4'-P energy: -82.318 bonds (distance) P-C4' energy: -88.069 flat angles C4'-P-C4' energy: -88.629 flat angles P-C4'-P energy: -57.672 tors. eta vs tors. theta energy: -133.976 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -1306.613197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.613197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.033974 (E_RNA) where: Base-Base interactions energy: -886.759 where: short stacking energy: -399.986 Base-Backbone interact. energy: 0.470 local terms energy: -420.744611 where: bonds (distance) C4'-P energy: -71.910 bonds (distance) P-C4' energy: -77.219 flat angles C4'-P-C4' energy: -90.251 flat angles P-C4'-P energy: -57.721 tors. eta vs tors. theta energy: -123.643 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -1254.402554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.402554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.786515 (E_RNA) where: Base-Base interactions energy: -860.597 where: short stacking energy: -372.284 Base-Backbone interact. energy: -1.346 local terms energy: -392.843096 where: bonds (distance) C4'-P energy: -73.857 bonds (distance) P-C4' energy: -77.240 flat angles C4'-P-C4' energy: -83.298 flat angles P-C4'-P energy: -56.886 tors. eta vs tors. theta energy: -101.563 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -1233.514617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.514617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.914777 (E_RNA) where: Base-Base interactions energy: -840.846 where: short stacking energy: -365.975 Base-Backbone interact. energy: 0.561 local terms energy: -393.629269 where: bonds (distance) C4'-P energy: -74.123 bonds (distance) P-C4' energy: -75.352 flat angles C4'-P-C4' energy: -82.078 flat angles P-C4'-P energy: -56.491 tors. eta vs tors. theta energy: -105.586 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -1174.162710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.162710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.076247 (E_RNA) where: Base-Base interactions energy: -804.897 where: short stacking energy: -335.485 Base-Backbone interact. energy: 0.962 local terms energy: -371.141276 where: bonds (distance) C4'-P energy: -71.053 bonds (distance) P-C4' energy: -76.474 flat angles C4'-P-C4' energy: -79.717 flat angles P-C4'-P energy: -45.239 tors. eta vs tors. theta energy: -98.658 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -1153.068513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.068513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.893412 (E_RNA) where: Base-Base interactions energy: -789.581 where: short stacking energy: -352.321 Base-Backbone interact. energy: 0.763 local terms energy: -365.075733 where: bonds (distance) C4'-P energy: -56.656 bonds (distance) P-C4' energy: -70.370 flat angles C4'-P-C4' energy: -72.136 flat angles P-C4'-P energy: -62.254 tors. eta vs tors. theta energy: -103.660 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -1121.344728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.344728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.504216 (E_RNA) where: Base-Base interactions energy: -783.803 where: short stacking energy: -342.601 Base-Backbone interact. energy: -1.027 local terms energy: -337.673807 where: bonds (distance) C4'-P energy: -53.596 bonds (distance) P-C4' energy: -60.574 flat angles C4'-P-C4' energy: -74.362 flat angles P-C4'-P energy: -54.726 tors. eta vs tors. theta energy: -94.416 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -1101.793187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.793187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.607928 (E_RNA) where: Base-Base interactions energy: -785.538 where: short stacking energy: -327.293 Base-Backbone interact. energy: 1.672 local terms energy: -318.741531 where: bonds (distance) C4'-P energy: -71.782 bonds (distance) P-C4' energy: -54.973 flat angles C4'-P-C4' energy: -72.299 flat angles P-C4'-P energy: -38.410 tors. eta vs tors. theta energy: -81.277 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -1041.397083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.397083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.065998 (E_RNA) where: Base-Base interactions energy: -721.754 where: short stacking energy: -303.270 Base-Backbone interact. energy: -0.870 local terms energy: -319.441829 where: bonds (distance) C4'-P energy: -68.208 bonds (distance) P-C4' energy: -55.033 flat angles C4'-P-C4' energy: -69.648 flat angles P-C4'-P energy: -44.920 tors. eta vs tors. theta energy: -81.632 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -1021.528152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.528152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.334379 (E_RNA) where: Base-Base interactions energy: -724.556 where: short stacking energy: -292.689 Base-Backbone interact. energy: -0.094 local terms energy: -297.683763 where: bonds (distance) C4'-P energy: -62.133 bonds (distance) P-C4' energy: -55.310 flat angles C4'-P-C4' energy: -67.693 flat angles P-C4'-P energy: -41.599 tors. eta vs tors. theta energy: -70.949 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1387.506271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.506271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.506931 (E_RNA) where: Base-Base interactions energy: -945.641 where: short stacking energy: -436.098 Base-Backbone interact. energy: -0.405 local terms energy: -442.460569 where: bonds (distance) C4'-P energy: -85.122 bonds (distance) P-C4' energy: -77.191 flat angles C4'-P-C4' energy: -83.871 flat angles P-C4'-P energy: -68.965 tors. eta vs tors. theta energy: -127.312 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -1302.237717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.237717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.935446 (E_RNA) where: Base-Base interactions energy: -899.033 where: short stacking energy: -400.680 Base-Backbone interact. energy: 1.514 local terms energy: -405.416951 where: bonds (distance) C4'-P energy: -67.342 bonds (distance) P-C4' energy: -75.046 flat angles C4'-P-C4' energy: -80.411 flat angles P-C4'-P energy: -57.646 tors. eta vs tors. theta energy: -124.972 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -1269.416869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.416869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.917155 (E_RNA) where: Base-Base interactions energy: -878.481 where: short stacking energy: -367.759 Base-Backbone interact. energy: -1.186 local terms energy: -390.250330 where: bonds (distance) C4'-P energy: -66.300 bonds (distance) P-C4' energy: -72.894 flat angles C4'-P-C4' energy: -80.866 flat angles P-C4'-P energy: -57.252 tors. eta vs tors. theta energy: -112.938 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -1228.569410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.569410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.067429 (E_RNA) where: Base-Base interactions energy: -844.864 where: short stacking energy: -366.891 Base-Backbone interact. energy: 0.740 local terms energy: -384.943446 where: bonds (distance) C4'-P energy: -60.864 bonds (distance) P-C4' energy: -65.156 flat angles C4'-P-C4' energy: -89.722 flat angles P-C4'-P energy: -65.438 tors. eta vs tors. theta energy: -103.764 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -1201.646503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.646503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.505719 (E_RNA) where: Base-Base interactions energy: -831.694 where: short stacking energy: -376.068 Base-Backbone interact. energy: -0.971 local terms energy: -369.840121 where: bonds (distance) C4'-P energy: -64.322 bonds (distance) P-C4' energy: -65.781 flat angles C4'-P-C4' energy: -78.576 flat angles P-C4'-P energy: -53.445 tors. eta vs tors. theta energy: -107.717 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -1150.728117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.728117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.525916 (E_RNA) where: Base-Base interactions energy: -774.136 where: short stacking energy: -334.459 Base-Backbone interact. energy: 0.508 local terms energy: -377.897434 where: bonds (distance) C4'-P energy: -71.284 bonds (distance) P-C4' energy: -80.917 flat angles C4'-P-C4' energy: -83.525 flat angles P-C4'-P energy: -56.079 tors. eta vs tors. theta energy: -86.092 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -1148.343935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.343935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.114918 (E_RNA) where: Base-Base interactions energy: -813.755 where: short stacking energy: -345.508 Base-Backbone interact. energy: -0.283 local terms energy: -335.076514 where: bonds (distance) C4'-P energy: -60.624 bonds (distance) P-C4' energy: -60.793 flat angles C4'-P-C4' energy: -73.941 flat angles P-C4'-P energy: -41.451 tors. eta vs tors. theta energy: -98.267 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -1069.991515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.991515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.863008 (E_RNA) where: Base-Base interactions energy: -740.692 where: short stacking energy: -307.775 Base-Backbone interact. energy: -1.192 local terms energy: -328.978507 where: bonds (distance) C4'-P energy: -54.594 bonds (distance) P-C4' energy: -69.168 flat angles C4'-P-C4' energy: -78.063 flat angles P-C4'-P energy: -50.632 tors. eta vs tors. theta energy: -76.522 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -1053.879750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.879750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.794007 (E_RNA) where: Base-Base interactions energy: -735.936 where: short stacking energy: -294.905 Base-Backbone interact. energy: 0.257 local terms energy: -319.114824 where: bonds (distance) C4'-P energy: -51.007 bonds (distance) P-C4' energy: -52.802 flat angles C4'-P-C4' energy: -81.820 flat angles P-C4'-P energy: -52.735 tors. eta vs tors. theta energy: -80.751 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -1051.447733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.447733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.265021 (E_RNA) where: Base-Base interactions energy: -734.649 where: short stacking energy: -317.276 Base-Backbone interact. energy: -1.356 local terms energy: -316.260103 where: bonds (distance) C4'-P energy: -51.969 bonds (distance) P-C4' energy: -63.739 flat angles C4'-P-C4' energy: -71.775 flat angles P-C4'-P energy: -43.817 tors. eta vs tors. theta energy: -84.960 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1359.500980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.500980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.851883 (E_RNA) where: Base-Base interactions energy: -923.485 where: short stacking energy: -402.116 Base-Backbone interact. energy: 0.834 local terms energy: -437.201241 where: bonds (distance) C4'-P energy: -82.062 bonds (distance) P-C4' energy: -83.316 flat angles C4'-P-C4' energy: -84.677 flat angles P-C4'-P energy: -70.394 tors. eta vs tors. theta energy: -116.753 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -1292.709946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.709946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.368726 (E_RNA) where: Base-Base interactions energy: -896.531 where: short stacking energy: -413.442 Base-Backbone interact. energy: -0.196 local terms energy: -396.641788 where: bonds (distance) C4'-P energy: -78.535 bonds (distance) P-C4' energy: -67.587 flat angles C4'-P-C4' energy: -78.336 flat angles P-C4'-P energy: -57.861 tors. eta vs tors. theta energy: -114.323 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -1267.656765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.656765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.724553 (E_RNA) where: Base-Base interactions energy: -881.174 where: short stacking energy: -389.323 Base-Backbone interact. energy: -0.980 local terms energy: -386.570410 where: bonds (distance) C4'-P energy: -63.574 bonds (distance) P-C4' energy: -78.676 flat angles C4'-P-C4' energy: -79.335 flat angles P-C4'-P energy: -55.224 tors. eta vs tors. theta energy: -109.760 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -1234.192455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.192455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.625668 (E_RNA) where: Base-Base interactions energy: -856.398 where: short stacking energy: -372.890 Base-Backbone interact. energy: -0.953 local terms energy: -377.274558 where: bonds (distance) C4'-P energy: -71.720 bonds (distance) P-C4' energy: -69.852 flat angles C4'-P-C4' energy: -81.731 flat angles P-C4'-P energy: -51.274 tors. eta vs tors. theta energy: -102.698 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -1220.958105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.958105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.851135 (E_RNA) where: Base-Base interactions energy: -851.259 where: short stacking energy: -378.755 Base-Backbone interact. energy: -0.282 local terms energy: -370.310113 where: bonds (distance) C4'-P energy: -66.613 bonds (distance) P-C4' energy: -59.510 flat angles C4'-P-C4' energy: -81.450 flat angles P-C4'-P energy: -55.320 tors. eta vs tors. theta energy: -107.417 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -1120.990234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.990234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.516747 (E_RNA) where: Base-Base interactions energy: -784.325 where: short stacking energy: -322.067 Base-Backbone interact. energy: 1.579 local terms energy: -338.770489 where: bonds (distance) C4'-P energy: -69.297 bonds (distance) P-C4' energy: -66.380 flat angles C4'-P-C4' energy: -72.518 flat angles P-C4'-P energy: -44.766 tors. eta vs tors. theta energy: -85.811 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -1107.726333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.726333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.313763 (E_RNA) where: Base-Base interactions energy: -761.153 where: short stacking energy: -316.104 Base-Backbone interact. energy: -1.434 local terms energy: -345.727394 where: bonds (distance) C4'-P energy: -55.528 bonds (distance) P-C4' energy: -74.914 flat angles C4'-P-C4' energy: -72.098 flat angles P-C4'-P energy: -51.529 tors. eta vs tors. theta energy: -91.659 Dist. restrs. and SS energy: 0.587 (S_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: 121 Temperature: 1.250000 Total energy: -1089.801949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.801949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.065283 (E_RNA) where: Base-Base interactions energy: -738.860 where: short stacking energy: -293.459 Base-Backbone interact. energy: -1.366 local terms energy: -349.839095 where: bonds (distance) C4'-P energy: -62.605 bonds (distance) P-C4' energy: -71.933 flat angles C4'-P-C4' energy: -79.706 flat angles P-C4'-P energy: -54.407 tors. eta vs tors. theta energy: -81.188 Dist. restrs. and SS energy: 0.263 (S_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: 121 Temperature: 1.300000 Total energy: -1050.845934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.845934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.720521 (E_RNA) where: Base-Base interactions energy: -747.365 where: short stacking energy: -293.688 Base-Backbone interact. energy: -1.693 local terms energy: -302.661798 where: bonds (distance) C4'-P energy: -53.370 bonds (distance) P-C4' energy: -47.651 flat angles C4'-P-C4' energy: -69.894 flat angles P-C4'-P energy: -51.918 tors. eta vs tors. theta energy: -79.830 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -1014.541947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.541947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.451660 (E_RNA) where: Base-Base interactions energy: -708.115 where: short stacking energy: -302.439 Base-Backbone interact. energy: 0.489 local terms energy: -307.825907 where: bonds (distance) C4'-P energy: -60.392 bonds (distance) P-C4' energy: -57.880 flat angles C4'-P-C4' energy: -69.700 flat angles P-C4'-P energy: -35.836 tors. eta vs tors. theta energy: -84.017 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1382.169625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.169625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.751659 (E_RNA) where: Base-Base interactions energy: -937.049 where: short stacking energy: -414.778 Base-Backbone interact. energy: 0.770 local terms energy: -446.473021 where: bonds (distance) C4'-P energy: -79.971 bonds (distance) P-C4' energy: -81.372 flat angles C4'-P-C4' energy: -89.664 flat angles P-C4'-P energy: -62.271 tors. eta vs tors. theta energy: -133.196 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -1292.234136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.234136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.562255 (E_RNA) where: Base-Base interactions energy: -899.064 where: short stacking energy: -386.078 Base-Backbone interact. energy: -0.672 local terms energy: -392.825451 where: bonds (distance) C4'-P energy: -72.083 bonds (distance) P-C4' energy: -68.714 flat angles C4'-P-C4' energy: -79.604 flat angles P-C4'-P energy: -60.898 tors. eta vs tors. theta energy: -111.526 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -1256.345265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.345265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.982516 (E_RNA) where: Base-Base interactions energy: -862.165 where: short stacking energy: -372.289 Base-Backbone interact. energy: 0.243 local terms energy: -396.060989 where: bonds (distance) C4'-P energy: -66.858 bonds (distance) P-C4' energy: -83.178 flat angles C4'-P-C4' energy: -78.756 flat angles P-C4'-P energy: -59.819 tors. eta vs tors. theta energy: -107.450 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -1222.142213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.142213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.180234 (E_RNA) where: Base-Base interactions energy: -831.363 where: short stacking energy: -374.476 Base-Backbone interact. energy: -1.263 local terms energy: -390.554358 where: bonds (distance) C4'-P energy: -73.473 bonds (distance) P-C4' energy: -76.579 flat angles C4'-P-C4' energy: -73.014 flat angles P-C4'-P energy: -57.126 tors. eta vs tors. theta energy: -110.363 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -1185.043958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.043958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.924826 (E_RNA) where: Base-Base interactions energy: -825.418 where: short stacking energy: -353.874 Base-Backbone interact. energy: -0.648 local terms energy: -359.859462 where: bonds (distance) C4'-P energy: -54.680 bonds (distance) P-C4' energy: -83.915 flat angles C4'-P-C4' energy: -75.068 flat angles P-C4'-P energy: -48.204 tors. eta vs tors. theta energy: -97.993 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -1133.523860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.523860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.566779 (E_RNA) where: Base-Base interactions energy: -766.457 where: short stacking energy: -327.453 Base-Backbone interact. energy: -0.612 local terms energy: -367.498101 where: bonds (distance) C4'-P energy: -62.375 bonds (distance) P-C4' energy: -81.695 flat angles C4'-P-C4' energy: -85.912 flat angles P-C4'-P energy: -45.172 tors. eta vs tors. theta energy: -92.344 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -1079.231319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.231319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.077815 (E_RNA) where: Base-Base interactions energy: -742.533 where: short stacking energy: -318.199 Base-Backbone interact. energy: -0.661 local terms energy: -336.884336 where: bonds (distance) C4'-P energy: -72.168 bonds (distance) P-C4' energy: -65.994 flat angles C4'-P-C4' energy: -69.594 flat angles P-C4'-P energy: -38.219 tors. eta vs tors. theta energy: -90.909 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -1082.424090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.424090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.434985 (E_RNA) where: Base-Base interactions energy: -751.655 where: short stacking energy: -322.836 Base-Backbone interact. energy: 0.069 local terms energy: -331.849115 where: bonds (distance) C4'-P energy: -59.801 bonds (distance) P-C4' energy: -72.562 flat angles C4'-P-C4' energy: -65.522 flat angles P-C4'-P energy: -50.101 tors. eta vs tors. theta energy: -83.863 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -1047.593790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.593790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.740478 (E_RNA) where: Base-Base interactions energy: -730.562 where: short stacking energy: -301.843 Base-Backbone interact. energy: -0.124 local terms energy: -319.054701 where: bonds (distance) C4'-P energy: -66.344 bonds (distance) P-C4' energy: -62.141 flat angles C4'-P-C4' energy: -65.474 flat angles P-C4'-P energy: -42.815 tors. eta vs tors. theta energy: -82.281 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -998.296344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.296344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.008505 (E_RNA) where: Base-Base interactions energy: -713.718 where: short stacking energy: -279.611 Base-Backbone interact. energy: -1.570 local terms energy: -283.720675 where: bonds (distance) C4'-P energy: -58.309 bonds (distance) P-C4' energy: -39.411 flat angles C4'-P-C4' energy: -63.788 flat angles P-C4'-P energy: -45.170 tors. eta vs tors. theta energy: -77.042 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1376.666889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.666889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.355291 (E_RNA) where: Base-Base interactions energy: -950.156 where: short stacking energy: -433.066 Base-Backbone interact. energy: -1.719 local terms energy: -425.479984 where: bonds (distance) C4'-P energy: -60.339 bonds (distance) P-C4' energy: -79.703 flat angles C4'-P-C4' energy: -89.431 flat angles P-C4'-P energy: -62.155 tors. eta vs tors. theta energy: -133.853 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -1323.513533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.513533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.349169 (E_RNA) where: Base-Base interactions energy: -908.876 where: short stacking energy: -405.074 Base-Backbone interact. energy: -0.529 local terms energy: -414.944368 where: bonds (distance) C4'-P energy: -76.959 bonds (distance) P-C4' energy: -71.353 flat angles C4'-P-C4' energy: -86.281 flat angles P-C4'-P energy: -60.551 tors. eta vs tors. theta energy: -119.801 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -1286.851289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.851289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.593360 (E_RNA) where: Base-Base interactions energy: -886.311 where: short stacking energy: -402.645 Base-Backbone interact. energy: -0.767 local terms energy: -400.515720 where: bonds (distance) C4'-P energy: -63.357 bonds (distance) P-C4' energy: -76.985 flat angles C4'-P-C4' energy: -85.813 flat angles P-C4'-P energy: -59.452 tors. eta vs tors. theta energy: -114.909 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -1238.390822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.390822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.762666 (E_RNA) where: Base-Base interactions energy: -849.798 where: short stacking energy: -376.153 Base-Backbone interact. energy: -1.209 local terms energy: -387.755589 where: bonds (distance) C4'-P energy: -72.882 bonds (distance) P-C4' energy: -83.093 flat angles C4'-P-C4' energy: -73.546 flat angles P-C4'-P energy: -51.737 tors. eta vs tors. theta energy: -106.498 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -1196.037134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.037134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.867099 (E_RNA) where: Base-Base interactions energy: -850.926 where: short stacking energy: -371.469 Base-Backbone interact. energy: -1.621 local terms energy: -344.320428 where: bonds (distance) C4'-P energy: -60.686 bonds (distance) P-C4' energy: -56.709 flat angles C4'-P-C4' energy: -70.579 flat angles P-C4'-P energy: -50.477 tors. eta vs tors. theta energy: -105.870 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -1147.536538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.536538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.787347 (E_RNA) where: Base-Base interactions energy: -785.759 where: short stacking energy: -341.126 Base-Backbone interact. energy: -1.256 local terms energy: -361.772204 where: bonds (distance) C4'-P energy: -67.823 bonds (distance) P-C4' energy: -75.284 flat angles C4'-P-C4' energy: -77.342 flat angles P-C4'-P energy: -51.788 tors. eta vs tors. theta energy: -89.535 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -1116.488306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.488306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.660936 (E_RNA) where: Base-Base interactions energy: -777.270 where: short stacking energy: -328.529 Base-Backbone interact. energy: -1.057 local terms energy: -339.333888 where: bonds (distance) C4'-P energy: -57.380 bonds (distance) P-C4' energy: -59.347 flat angles C4'-P-C4' energy: -80.378 flat angles P-C4'-P energy: -50.892 tors. eta vs tors. theta energy: -91.338 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -1071.198876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.198876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.735630 (E_RNA) where: Base-Base interactions energy: -757.055 where: short stacking energy: -314.725 Base-Backbone interact. energy: -0.032 local terms energy: -315.648594 where: bonds (distance) C4'-P energy: -52.579 bonds (distance) P-C4' energy: -70.789 flat angles C4'-P-C4' energy: -64.152 flat angles P-C4'-P energy: -42.394 tors. eta vs tors. theta energy: -85.735 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -1055.015467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.015467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.517160 (E_RNA) where: Base-Base interactions energy: -724.751 where: short stacking energy: -304.601 Base-Backbone interact. energy: -1.307 local terms energy: -330.458632 where: bonds (distance) C4'-P energy: -59.615 bonds (distance) P-C4' energy: -75.826 flat angles C4'-P-C4' energy: -70.339 flat angles P-C4'-P energy: -38.885 tors. eta vs tors. theta energy: -85.793 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -1022.860025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.860025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.054294 (E_RNA) where: Base-Base interactions energy: -690.687 where: short stacking energy: -281.106 Base-Backbone interact. energy: -1.058 local terms energy: -331.309351 where: bonds (distance) C4'-P energy: -61.624 bonds (distance) P-C4' energy: -63.645 flat angles C4'-P-C4' energy: -75.621 flat angles P-C4'-P energy: -50.049 tors. eta vs tors. theta energy: -80.371 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1380.395002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.395002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.144276 (E_RNA) where: Base-Base interactions energy: -948.340 where: short stacking energy: -433.472 Base-Backbone interact. energy: -0.643 local terms energy: -432.161471 where: bonds (distance) C4'-P energy: -81.346 bonds (distance) P-C4' energy: -72.792 flat angles C4'-P-C4' energy: -85.349 flat angles P-C4'-P energy: -60.972 tors. eta vs tors. theta energy: -131.702 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -1322.737124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.737124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.248150 (E_RNA) where: Base-Base interactions energy: -903.867 where: short stacking energy: -402.633 Base-Backbone interact. energy: -1.785 local terms energy: -417.595640 where: bonds (distance) C4'-P energy: -75.880 bonds (distance) P-C4' energy: -73.323 flat angles C4'-P-C4' energy: -89.115 flat angles P-C4'-P energy: -65.447 tors. eta vs tors. theta energy: -113.831 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -1231.640026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.640026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.094941 (E_RNA) where: Base-Base interactions energy: -849.213 where: short stacking energy: -368.493 Base-Backbone interact. energy: -1.016 local terms energy: -381.866179 where: bonds (distance) C4'-P energy: -66.179 bonds (distance) P-C4' energy: -72.218 flat angles C4'-P-C4' energy: -79.156 flat angles P-C4'-P energy: -54.885 tors. eta vs tors. theta energy: -109.428 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -1265.228953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.228953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.032560 (E_RNA) where: Base-Base interactions energy: -865.630 where: short stacking energy: -374.637 Base-Backbone interact. energy: -0.529 local terms energy: -399.874188 where: bonds (distance) C4'-P energy: -70.852 bonds (distance) P-C4' energy: -77.868 flat angles C4'-P-C4' energy: -77.300 flat angles P-C4'-P energy: -64.842 tors. eta vs tors. theta energy: -109.013 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -1184.760187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.760187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.265983 (E_RNA) where: Base-Base interactions energy: -802.246 where: short stacking energy: -342.272 Base-Backbone interact. energy: -0.295 local terms energy: -382.725425 where: bonds (distance) C4'-P energy: -66.151 bonds (distance) P-C4' energy: -70.110 flat angles C4'-P-C4' energy: -82.593 flat angles P-C4'-P energy: -59.746 tors. eta vs tors. theta energy: -104.126 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -1157.532081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.532081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.795392 (E_RNA) where: Base-Base interactions energy: -801.372 where: short stacking energy: -341.220 Base-Backbone interact. energy: -2.287 local terms energy: -355.136692 where: bonds (distance) C4'-P energy: -66.177 bonds (distance) P-C4' energy: -63.170 flat angles C4'-P-C4' energy: -80.375 flat angles P-C4'-P energy: -51.507 tors. eta vs tors. theta energy: -93.908 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -1096.861662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.861662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.244947 (E_RNA) where: Base-Base interactions energy: -772.392 where: short stacking energy: -324.960 Base-Backbone interact. energy: -0.403 local terms energy: -324.449345 where: bonds (distance) C4'-P energy: -51.740 bonds (distance) P-C4' energy: -64.045 flat angles C4'-P-C4' energy: -65.928 flat angles P-C4'-P energy: -56.407 tors. eta vs tors. theta energy: -86.330 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -1070.601026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.601026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.273241 (E_RNA) where: Base-Base interactions energy: -738.084 where: short stacking energy: -313.809 Base-Backbone interact. energy: -0.761 local terms energy: -333.428604 where: bonds (distance) C4'-P energy: -55.634 bonds (distance) P-C4' energy: -66.323 flat angles C4'-P-C4' energy: -75.161 flat angles P-C4'-P energy: -48.956 tors. eta vs tors. theta energy: -87.354 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -1068.449722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.449722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.820522 (E_RNA) where: Base-Base interactions energy: -736.492 where: short stacking energy: -297.868 Base-Backbone interact. energy: -1.740 local terms energy: -330.588769 where: bonds (distance) C4'-P energy: -70.326 bonds (distance) P-C4' energy: -64.764 flat angles C4'-P-C4' energy: -66.274 flat angles P-C4'-P energy: -44.674 tors. eta vs tors. theta energy: -84.551 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -1039.928765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.928765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.630440 (E_RNA) where: Base-Base interactions energy: -723.525 where: short stacking energy: -295.176 Base-Backbone interact. energy: -0.245 local terms energy: -317.860502 where: bonds (distance) C4'-P energy: -49.384 bonds (distance) P-C4' energy: -67.117 flat angles C4'-P-C4' energy: -77.838 flat angles P-C4'-P energy: -43.225 tors. eta vs tors. theta energy: -80.296 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1384.656141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.656141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.545167 (E_RNA) where: Base-Base interactions energy: -952.043 where: short stacking energy: -436.303 Base-Backbone interact. energy: -0.530 local terms energy: -432.972078 where: bonds (distance) C4'-P energy: -64.827 bonds (distance) P-C4' energy: -76.845 flat angles C4'-P-C4' energy: -92.462 flat angles P-C4'-P energy: -63.364 tors. eta vs tors. theta energy: -135.474 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -1315.557225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.557225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.499833 (E_RNA) where: Base-Base interactions energy: -904.363 where: short stacking energy: -398.731 Base-Backbone interact. energy: -0.318 local terms energy: -411.818645 where: bonds (distance) C4'-P energy: -78.297 bonds (distance) P-C4' energy: -68.261 flat angles C4'-P-C4' energy: -87.307 flat angles P-C4'-P energy: -59.631 tors. eta vs tors. theta energy: -118.322 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -1233.620031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.620031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.331390 (E_RNA) where: Base-Base interactions energy: -863.662 where: short stacking energy: -375.049 Base-Backbone interact. energy: -0.582 local terms energy: -370.087177 where: bonds (distance) C4'-P energy: -62.491 bonds (distance) P-C4' energy: -67.564 flat angles C4'-P-C4' energy: -84.994 flat angles P-C4'-P energy: -55.372 tors. eta vs tors. theta energy: -99.666 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -1250.454820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.454820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.056784 (E_RNA) where: Base-Base interactions energy: -879.968 where: short stacking energy: -383.049 Base-Backbone interact. energy: -0.673 local terms energy: -370.415688 where: bonds (distance) C4'-P energy: -73.949 bonds (distance) P-C4' energy: -51.036 flat angles C4'-P-C4' energy: -78.504 flat angles P-C4'-P energy: -57.547 tors. eta vs tors. theta energy: -109.379 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -1179.529387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.529387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.274304 (E_RNA) where: Base-Base interactions energy: -812.476 where: short stacking energy: -347.218 Base-Backbone interact. energy: -1.082 local terms energy: -366.715862 where: bonds (distance) C4'-P energy: -69.029 bonds (distance) P-C4' energy: -64.387 flat angles C4'-P-C4' energy: -78.100 flat angles P-C4'-P energy: -51.573 tors. eta vs tors. theta energy: -103.627 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -1170.444166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.444166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.579836 (E_RNA) where: Base-Base interactions energy: -810.906 where: short stacking energy: -340.626 Base-Backbone interact. energy: -1.011 local terms energy: -359.662223 where: bonds (distance) C4'-P energy: -67.197 bonds (distance) P-C4' energy: -69.370 flat angles C4'-P-C4' energy: -80.715 flat angles P-C4'-P energy: -46.167 tors. eta vs tors. theta energy: -96.213 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -1143.172716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.172716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.053944 (E_RNA) where: Base-Base interactions energy: -794.007 where: short stacking energy: -341.210 Base-Backbone interact. energy: 1.973 local terms energy: -352.019579 where: bonds (distance) C4'-P energy: -58.927 bonds (distance) P-C4' energy: -59.642 flat angles C4'-P-C4' energy: -72.634 flat angles P-C4'-P energy: -56.948 tors. eta vs tors. theta energy: -103.868 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -1074.383377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.383377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.329627 (E_RNA) where: Base-Base interactions energy: -747.067 where: short stacking energy: -306.049 Base-Backbone interact. energy: -1.501 local terms energy: -327.761582 where: bonds (distance) C4'-P energy: -61.871 bonds (distance) P-C4' energy: -63.028 flat angles C4'-P-C4' energy: -69.945 flat angles P-C4'-P energy: -46.405 tors. eta vs tors. theta energy: -86.513 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -1045.235390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.235390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.011246 (E_RNA) where: Base-Base interactions energy: -744.556 where: short stacking energy: -316.178 Base-Backbone interact. energy: -1.353 local terms energy: -300.102424 where: bonds (distance) C4'-P energy: -49.666 bonds (distance) P-C4' energy: -66.729 flat angles C4'-P-C4' energy: -61.431 flat angles P-C4'-P energy: -47.312 tors. eta vs tors. theta energy: -74.965 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -1007.356752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.356752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.792118 (E_RNA) where: Base-Base interactions energy: -698.052 where: short stacking energy: -285.812 Base-Backbone interact. energy: 0.727 local terms energy: -310.467661 where: bonds (distance) C4'-P energy: -51.399 bonds (distance) P-C4' energy: -58.473 flat angles C4'-P-C4' energy: -71.369 flat angles P-C4'-P energy: -50.995 tors. eta vs tors. theta energy: -78.231 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -1392.828354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.828354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.435959 (E_RNA) where: Base-Base interactions energy: -959.306 where: short stacking energy: -435.223 Base-Backbone interact. energy: -0.833 local terms energy: -433.297098 where: bonds (distance) C4'-P energy: -73.110 bonds (distance) P-C4' energy: -82.984 flat angles C4'-P-C4' energy: -85.142 flat angles P-C4'-P energy: -57.216 tors. eta vs tors. theta energy: -134.844 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -1325.566841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.566841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.804631 (E_RNA) where: Base-Base interactions energy: -900.678 where: short stacking energy: -390.122 Base-Backbone interact. energy: -0.615 local terms energy: -424.511932 where: bonds (distance) C4'-P energy: -73.098 bonds (distance) P-C4' energy: -83.030 flat angles C4'-P-C4' energy: -89.867 flat angles P-C4'-P energy: -62.919 tors. eta vs tors. theta energy: -115.597 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -1254.107723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.107723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.774273 (E_RNA) where: Base-Base interactions energy: -862.576 where: short stacking energy: -376.286 Base-Backbone interact. energy: -0.582 local terms energy: -391.616287 where: bonds (distance) C4'-P energy: -66.460 bonds (distance) P-C4' energy: -78.125 flat angles C4'-P-C4' energy: -81.024 flat angles P-C4'-P energy: -57.671 tors. eta vs tors. theta energy: -108.337 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -1245.676350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.676350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.007375 (E_RNA) where: Base-Base interactions energy: -833.959 where: short stacking energy: -355.856 Base-Backbone interact. energy: -0.270 local terms energy: -411.778162 where: bonds (distance) C4'-P energy: -77.592 bonds (distance) P-C4' energy: -69.964 flat angles C4'-P-C4' energy: -87.700 flat angles P-C4'-P energy: -62.595 tors. eta vs tors. theta energy: -113.927 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -1180.349137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.349137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.981420 (E_RNA) where: Base-Base interactions energy: -804.322 where: short stacking energy: -353.645 Base-Backbone interact. energy: -1.027 local terms energy: -375.633243 where: bonds (distance) C4'-P energy: -76.187 bonds (distance) P-C4' energy: -71.884 flat angles C4'-P-C4' energy: -77.485 flat angles P-C4'-P energy: -48.766 tors. eta vs tors. theta energy: -101.312 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -1126.811080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.811080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.819619 (E_RNA) where: Base-Base interactions energy: -795.138 where: short stacking energy: -324.574 Base-Backbone interact. energy: -0.387 local terms energy: -332.294716 where: bonds (distance) C4'-P energy: -63.829 bonds (distance) P-C4' energy: -57.715 flat angles C4'-P-C4' energy: -71.359 flat angles P-C4'-P energy: -57.988 tors. eta vs tors. theta energy: -81.404 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -1156.928312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.928312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.410627 (E_RNA) where: Base-Base interactions energy: -800.537 where: short stacking energy: -348.627 Base-Backbone interact. energy: -0.899 local terms energy: -356.974376 where: bonds (distance) C4'-P energy: -69.446 bonds (distance) P-C4' energy: -68.996 flat angles C4'-P-C4' energy: -75.063 flat angles P-C4'-P energy: -48.782 tors. eta vs tors. theta energy: -94.688 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -1083.244054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.244054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.283810 (E_RNA) where: Base-Base interactions energy: -738.271 where: short stacking energy: -321.979 Base-Backbone interact. energy: 2.127 local terms energy: -348.139768 where: bonds (distance) C4'-P energy: -69.080 bonds (distance) P-C4' energy: -58.251 flat angles C4'-P-C4' energy: -81.421 flat angles P-C4'-P energy: -52.415 tors. eta vs tors. theta energy: -86.972 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -1018.725731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.725731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.477661 (E_RNA) where: Base-Base interactions energy: -717.959 where: short stacking energy: -290.889 Base-Backbone interact. energy: -1.259 local terms energy: -300.259567 where: bonds (distance) C4'-P energy: -51.928 bonds (distance) P-C4' energy: -68.258 flat angles C4'-P-C4' energy: -67.775 flat angles P-C4'-P energy: -37.197 tors. eta vs tors. theta energy: -75.101 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -1015.035600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.035600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.852501 (E_RNA) where: Base-Base interactions energy: -720.823 where: short stacking energy: -304.262 Base-Backbone interact. energy: -1.406 local terms energy: -293.623457 where: bonds (distance) C4'-P energy: -59.023 bonds (distance) P-C4' energy: -67.354 flat angles C4'-P-C4' energy: -64.008 flat angles P-C4'-P energy: -27.892 tors. eta vs tors. theta energy: -75.347 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1406.893313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.893313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.759008 (E_RNA) where: Base-Base interactions energy: -964.201 where: short stacking energy: -447.454 Base-Backbone interact. energy: -0.954 local terms energy: -443.603918 where: bonds (distance) C4'-P energy: -75.101 bonds (distance) P-C4' energy: -86.956 flat angles C4'-P-C4' energy: -85.765 flat angles P-C4'-P energy: -61.861 tors. eta vs tors. theta energy: -133.922 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -1314.921727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.921727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.445475 (E_RNA) where: Base-Base interactions energy: -907.865 where: short stacking energy: -411.925 Base-Backbone interact. energy: -1.408 local terms energy: -406.172581 where: bonds (distance) C4'-P energy: -68.454 bonds (distance) P-C4' energy: -72.401 flat angles C4'-P-C4' energy: -85.610 flat angles P-C4'-P energy: -58.400 tors. eta vs tors. theta energy: -121.308 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -1269.254856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.254856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.364707 (E_RNA) where: Base-Base interactions energy: -887.753 where: short stacking energy: -392.922 Base-Backbone interact. energy: -0.329 local terms energy: -382.283204 where: bonds (distance) C4'-P energy: -72.245 bonds (distance) P-C4' energy: -68.179 flat angles C4'-P-C4' energy: -76.156 flat angles P-C4'-P energy: -59.958 tors. eta vs tors. theta energy: -105.745 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -1250.657406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.657406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.256791 (E_RNA) where: Base-Base interactions energy: -855.703 where: short stacking energy: -375.902 Base-Backbone interact. energy: -2.406 local terms energy: -393.147749 where: bonds (distance) C4'-P energy: -76.216 bonds (distance) P-C4' energy: -68.625 flat angles C4'-P-C4' energy: -83.118 flat angles P-C4'-P energy: -59.552 tors. eta vs tors. theta energy: -105.637 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -1181.751572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.751572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.464279 (E_RNA) where: Base-Base interactions energy: -804.410 where: short stacking energy: -340.179 Base-Backbone interact. energy: -2.797 local terms energy: -375.256857 where: bonds (distance) C4'-P energy: -68.522 bonds (distance) P-C4' energy: -68.326 flat angles C4'-P-C4' energy: -85.244 flat angles P-C4'-P energy: -54.606 tors. eta vs tors. theta energy: -98.559 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -1128.821869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.821869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.218973 (E_RNA) where: Base-Base interactions energy: -807.676 where: short stacking energy: -339.858 Base-Backbone interact. energy: -1.553 local terms energy: -319.989955 where: bonds (distance) C4'-P energy: -61.433 bonds (distance) P-C4' energy: -54.631 flat angles C4'-P-C4' energy: -75.264 flat angles P-C4'-P energy: -44.795 tors. eta vs tors. theta energy: -83.866 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -1115.909560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.909560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.966812 (E_RNA) where: Base-Base interactions energy: -765.458 where: short stacking energy: -341.055 Base-Backbone interact. energy: 0.473 local terms energy: -352.980984 where: bonds (distance) C4'-P energy: -55.482 bonds (distance) P-C4' energy: -51.667 flat angles C4'-P-C4' energy: -80.621 flat angles P-C4'-P energy: -57.649 tors. eta vs tors. theta energy: -107.561 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -1055.945897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.945897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.950718 (E_RNA) where: Base-Base interactions energy: -734.190 where: short stacking energy: -318.853 Base-Backbone interact. energy: 0.179 local terms energy: -322.939960 where: bonds (distance) C4'-P energy: -60.469 bonds (distance) P-C4' energy: -60.544 flat angles C4'-P-C4' energy: -75.677 flat angles P-C4'-P energy: -46.316 tors. eta vs tors. theta energy: -79.934 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -1066.855945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.855945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.026405 (E_RNA) where: Base-Base interactions energy: -738.727 where: short stacking energy: -303.010 Base-Backbone interact. energy: -0.775 local terms energy: -328.523866 where: bonds (distance) C4'-P energy: -55.792 bonds (distance) P-C4' energy: -66.830 flat angles C4'-P-C4' energy: -71.887 flat angles P-C4'-P energy: -47.079 tors. eta vs tors. theta energy: -86.936 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -1011.351024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.351024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.877072 (E_RNA) where: Base-Base interactions energy: -705.158 where: short stacking energy: -294.038 Base-Backbone interact. energy: 0.593 local terms energy: -309.312499 where: bonds (distance) C4'-P energy: -63.530 bonds (distance) P-C4' energy: -65.159 flat angles C4'-P-C4' energy: -58.856 flat angles P-C4'-P energy: -40.136 tors. eta vs tors. theta energy: -81.632 Dist. restrs. and SS energy: 2.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -1415.685668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.685668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.983000 (E_RNA) where: Base-Base interactions energy: -989.934 where: short stacking energy: -442.232 Base-Backbone interact. energy: -0.248 local terms energy: -426.800459 where: bonds (distance) C4'-P energy: -72.623 bonds (distance) P-C4' energy: -71.768 flat angles C4'-P-C4' energy: -86.679 flat angles P-C4'-P energy: -64.301 tors. eta vs tors. theta energy: -131.429 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -1314.520461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.520461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.025203 (E_RNA) where: Base-Base interactions energy: -906.572 where: short stacking energy: -403.072 Base-Backbone interact. energy: -1.847 local terms energy: -406.605749 where: bonds (distance) C4'-P energy: -63.074 bonds (distance) P-C4' energy: -73.393 flat angles C4'-P-C4' energy: -86.911 flat angles P-C4'-P energy: -59.253 tors. eta vs tors. theta energy: -123.976 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -1256.038246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.038246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.737427 (E_RNA) where: Base-Base interactions energy: -864.639 where: short stacking energy: -369.475 Base-Backbone interact. energy: -0.777 local terms energy: -391.321352 where: bonds (distance) C4'-P energy: -72.996 bonds (distance) P-C4' energy: -74.196 flat angles C4'-P-C4' energy: -80.949 flat angles P-C4'-P energy: -58.545 tors. eta vs tors. theta energy: -104.636 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -1208.908168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.908168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.318701 (E_RNA) where: Base-Base interactions energy: -839.408 where: short stacking energy: -373.224 Base-Backbone interact. energy: -0.850 local terms energy: -370.061217 where: bonds (distance) C4'-P energy: -68.138 bonds (distance) P-C4' energy: -56.833 flat angles C4'-P-C4' energy: -83.787 flat angles P-C4'-P energy: -54.849 tors. eta vs tors. theta energy: -106.454 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -1169.046312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.046312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.744506 (E_RNA) where: Base-Base interactions energy: -807.634 where: short stacking energy: -338.280 Base-Backbone interact. energy: -0.635 local terms energy: -361.476104 where: bonds (distance) C4'-P energy: -68.071 bonds (distance) P-C4' energy: -67.128 flat angles C4'-P-C4' energy: -77.139 flat angles P-C4'-P energy: -58.716 tors. eta vs tors. theta energy: -90.423 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -1127.340897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.340897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.227432 (E_RNA) where: Base-Base interactions energy: -786.318 where: short stacking energy: -330.819 Base-Backbone interact. energy: 0.318 local terms energy: -342.227998 where: bonds (distance) C4'-P energy: -69.102 bonds (distance) P-C4' energy: -75.741 flat angles C4'-P-C4' energy: -69.504 flat angles P-C4'-P energy: -35.531 tors. eta vs tors. theta energy: -92.350 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -1104.565986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.565986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.268096 (E_RNA) where: Base-Base interactions energy: -760.798 where: short stacking energy: -325.244 Base-Backbone interact. energy: -1.018 local terms energy: -344.451653 where: bonds (distance) C4'-P energy: -59.325 bonds (distance) P-C4' energy: -61.788 flat angles C4'-P-C4' energy: -80.457 flat angles P-C4'-P energy: -54.853 tors. eta vs tors. theta energy: -88.029 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -1066.596540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.596540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.234935 (E_RNA) where: Base-Base interactions energy: -731.073 where: short stacking energy: -309.016 Base-Backbone interact. energy: -1.118 local terms energy: -335.044124 where: bonds (distance) C4'-P energy: -69.415 bonds (distance) P-C4' energy: -59.030 flat angles C4'-P-C4' energy: -71.151 flat angles P-C4'-P energy: -46.803 tors. eta vs tors. theta energy: -88.645 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -1053.266232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.266232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.179730 (E_RNA) where: Base-Base interactions energy: -729.680 where: short stacking energy: -296.183 Base-Backbone interact. energy: 1.813 local terms energy: -326.312508 where: bonds (distance) C4'-P energy: -54.389 bonds (distance) P-C4' energy: -64.325 flat angles C4'-P-C4' energy: -69.278 flat angles P-C4'-P energy: -53.907 tors. eta vs tors. theta energy: -84.413 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -1017.643568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.643568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.173717 (E_RNA) where: Base-Base interactions energy: -712.284 where: short stacking energy: -291.880 Base-Backbone interact. energy: -0.973 local terms energy: -305.916533 where: bonds (distance) C4'-P energy: -52.541 bonds (distance) P-C4' energy: -63.187 flat angles C4'-P-C4' energy: -69.486 flat angles P-C4'-P energy: -43.134 tors. eta vs tors. theta energy: -77.568 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -1380.526500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.526500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.944519 (E_RNA) where: Base-Base interactions energy: -928.924 where: short stacking energy: -439.335 Base-Backbone interact. energy: -0.039 local terms energy: -451.981471 where: bonds (distance) C4'-P energy: -84.227 bonds (distance) P-C4' energy: -74.013 flat angles C4'-P-C4' energy: -96.354 flat angles P-C4'-P energy: -62.663 tors. eta vs tors. theta energy: -134.725 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -1282.164215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.164215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.084880 (E_RNA) where: Base-Base interactions energy: -889.085 where: short stacking energy: -380.120 Base-Backbone interact. energy: -0.851 local terms energy: -393.148804 where: bonds (distance) C4'-P energy: -71.431 bonds (distance) P-C4' energy: -76.348 flat angles C4'-P-C4' energy: -78.735 flat angles P-C4'-P energy: -55.729 tors. eta vs tors. theta energy: -110.906 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -1271.641124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.641124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.223611 (E_RNA) where: Base-Base interactions energy: -861.074 where: short stacking energy: -379.889 Base-Backbone interact. energy: -0.648 local terms energy: -410.501102 where: bonds (distance) C4'-P energy: -75.184 bonds (distance) P-C4' energy: -76.832 flat angles C4'-P-C4' energy: -81.860 flat angles P-C4'-P energy: -57.690 tors. eta vs tors. theta energy: -118.935 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -1194.412556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.412556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.780320 (E_RNA) where: Base-Base interactions energy: -827.394 where: short stacking energy: -361.074 Base-Backbone interact. energy: -0.421 local terms energy: -366.965112 where: bonds (distance) C4'-P energy: -64.181 bonds (distance) P-C4' energy: -64.763 flat angles C4'-P-C4' energy: -91.431 flat angles P-C4'-P energy: -51.291 tors. eta vs tors. theta energy: -95.299 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -1197.603087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.603087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.305616 (E_RNA) where: Base-Base interactions energy: -815.517 where: short stacking energy: -360.267 Base-Backbone interact. energy: 0.527 local terms energy: -383.314767 where: bonds (distance) C4'-P energy: -67.422 bonds (distance) P-C4' energy: -80.715 flat angles C4'-P-C4' energy: -85.413 flat angles P-C4'-P energy: -53.088 tors. eta vs tors. theta energy: -96.677 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -1138.275357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.275357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.168589 (E_RNA) where: Base-Base interactions energy: -782.391 where: short stacking energy: -334.824 Base-Backbone interact. energy: -0.949 local terms energy: -355.828820 where: bonds (distance) C4'-P energy: -79.884 bonds (distance) P-C4' energy: -67.376 flat angles C4'-P-C4' energy: -72.321 flat angles P-C4'-P energy: -44.804 tors. eta vs tors. theta energy: -91.444 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -1111.423575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.423575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.938017 (E_RNA) where: Base-Base interactions energy: -772.370 where: short stacking energy: -300.020 Base-Backbone interact. energy: -2.878 local terms energy: -336.689886 where: bonds (distance) C4'-P energy: -64.653 bonds (distance) P-C4' energy: -66.611 flat angles C4'-P-C4' energy: -69.415 flat angles P-C4'-P energy: -59.168 tors. eta vs tors. theta energy: -76.843 Dist. restrs. and SS energy: 0.514 (S_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: 129 Temperature: 1.250000 Total energy: -1098.815403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.815403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.762242 (E_RNA) where: Base-Base interactions energy: -751.429 where: short stacking energy: -321.061 Base-Backbone interact. energy: -1.159 local terms energy: -347.173659 where: bonds (distance) C4'-P energy: -66.809 bonds (distance) P-C4' energy: -62.107 flat angles C4'-P-C4' energy: -75.963 flat angles P-C4'-P energy: -53.236 tors. eta vs tors. theta energy: -89.059 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -1047.969241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.969241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.159787 (E_RNA) where: Base-Base interactions energy: -716.037 where: short stacking energy: -291.305 Base-Backbone interact. energy: 0.129 local terms energy: -333.251192 where: bonds (distance) C4'-P energy: -72.719 bonds (distance) P-C4' energy: -62.692 flat angles C4'-P-C4' energy: -65.914 flat angles P-C4'-P energy: -51.625 tors. eta vs tors. theta energy: -80.301 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -1026.918552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.918552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.070903 (E_RNA) where: Base-Base interactions energy: -718.292 where: short stacking energy: -299.607 Base-Backbone interact. energy: -1.406 local terms energy: -308.372987 where: bonds (distance) C4'-P energy: -50.317 bonds (distance) P-C4' energy: -57.519 flat angles C4'-P-C4' energy: -66.957 flat angles P-C4'-P energy: -47.544 tors. eta vs tors. theta energy: -86.037 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -1376.704861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.704861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.415984 (E_RNA) where: Base-Base interactions energy: -935.051 where: short stacking energy: -429.650 Base-Backbone interact. energy: -0.787 local terms energy: -441.578476 where: bonds (distance) C4'-P energy: -75.474 bonds (distance) P-C4' energy: -80.083 flat angles C4'-P-C4' energy: -90.526 flat angles P-C4'-P energy: -63.576 tors. eta vs tors. theta energy: -131.919 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -1285.934080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.934080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.496607 (E_RNA) where: Base-Base interactions energy: -874.209 where: short stacking energy: -380.079 Base-Backbone interact. energy: -0.625 local terms energy: -411.662357 where: bonds (distance) C4'-P energy: -76.393 bonds (distance) P-C4' energy: -80.847 flat angles C4'-P-C4' energy: -86.802 flat angles P-C4'-P energy: -59.916 tors. eta vs tors. theta energy: -107.705 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -1248.899690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.899690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.376856 (E_RNA) where: Base-Base interactions energy: -858.548 where: short stacking energy: -386.603 Base-Backbone interact. energy: -0.343 local terms energy: -390.486622 where: bonds (distance) C4'-P energy: -68.347 bonds (distance) P-C4' energy: -76.334 flat angles C4'-P-C4' energy: -83.810 flat angles P-C4'-P energy: -52.107 tors. eta vs tors. theta energy: -109.889 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -1210.972177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.972177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.993929 (E_RNA) where: Base-Base interactions energy: -836.374 where: short stacking energy: -382.086 Base-Backbone interact. energy: -1.168 local terms energy: -374.452142 where: bonds (distance) C4'-P energy: -61.994 bonds (distance) P-C4' energy: -67.921 flat angles C4'-P-C4' energy: -76.711 flat angles P-C4'-P energy: -59.144 tors. eta vs tors. theta energy: -108.681 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -1187.650094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.650094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.045816 (E_RNA) where: Base-Base interactions energy: -836.173 where: short stacking energy: -358.688 Base-Backbone interact. energy: 0.168 local terms energy: -352.039952 where: bonds (distance) C4'-P energy: -52.501 bonds (distance) P-C4' energy: -73.504 flat angles C4'-P-C4' energy: -75.546 flat angles P-C4'-P energy: -45.945 tors. eta vs tors. theta energy: -104.544 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -1153.884575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.884575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.061088 (E_RNA) where: Base-Base interactions energy: -803.539 where: short stacking energy: -341.362 Base-Backbone interact. energy: 5.207 local terms energy: -356.728413 where: bonds (distance) C4'-P energy: -62.230 bonds (distance) P-C4' energy: -71.104 flat angles C4'-P-C4' energy: -79.315 flat angles P-C4'-P energy: -39.486 tors. eta vs tors. theta energy: -104.593 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -1108.857181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.857181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.690040 (E_RNA) where: Base-Base interactions energy: -784.808 where: short stacking energy: -315.375 Base-Backbone interact. energy: -1.716 local terms energy: -323.165855 where: bonds (distance) C4'-P energy: -66.332 bonds (distance) P-C4' energy: -60.613 flat angles C4'-P-C4' energy: -70.541 flat angles P-C4'-P energy: -50.474 tors. eta vs tors. theta energy: -75.206 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -1066.517834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.517834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.014270 (E_RNA) where: Base-Base interactions energy: -748.608 where: short stacking energy: -313.744 Base-Backbone interact. energy: 1.098 local terms energy: -319.503931 where: bonds (distance) C4'-P energy: -64.813 bonds (distance) P-C4' energy: -53.749 flat angles C4'-P-C4' energy: -65.801 flat angles P-C4'-P energy: -48.144 tors. eta vs tors. theta energy: -86.996 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -1043.224563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.224563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.565273 (E_RNA) where: Base-Base interactions energy: -723.242 where: short stacking energy: -307.930 Base-Backbone interact. energy: -1.279 local terms energy: -320.044142 where: bonds (distance) C4'-P energy: -64.992 bonds (distance) P-C4' energy: -63.082 flat angles C4'-P-C4' energy: -70.880 flat angles P-C4'-P energy: -39.572 tors. eta vs tors. theta energy: -81.517 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -1013.553139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.553139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.445868 (E_RNA) where: Base-Base interactions energy: -726.419 where: short stacking energy: -309.652 Base-Backbone interact. energy: 2.213 local terms energy: -290.239466 where: bonds (distance) C4'-P energy: -41.222 bonds (distance) P-C4' energy: -56.842 flat angles C4'-P-C4' energy: -65.958 flat angles P-C4'-P energy: -41.012 tors. eta vs tors. theta energy: -85.205 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1374.661568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.661568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.569740 (E_RNA) where: Base-Base interactions energy: -941.913 where: short stacking energy: -434.991 Base-Backbone interact. energy: -1.893 local terms energy: -431.764021 where: bonds (distance) C4'-P energy: -67.861 bonds (distance) P-C4' energy: -70.240 flat angles C4'-P-C4' energy: -93.709 flat angles P-C4'-P energy: -66.901 tors. eta vs tors. theta energy: -133.053 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -1292.717188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.717188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.091775 (E_RNA) where: Base-Base interactions energy: -878.154 where: short stacking energy: -385.742 Base-Backbone interact. energy: 0.276 local terms energy: -415.214069 where: bonds (distance) C4'-P energy: -88.250 bonds (distance) P-C4' energy: -72.436 flat angles C4'-P-C4' energy: -88.996 flat angles P-C4'-P energy: -56.556 tors. eta vs tors. theta energy: -108.977 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -1275.059890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.059890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.772343 (E_RNA) where: Base-Base interactions energy: -860.625 where: short stacking energy: -396.288 Base-Backbone interact. energy: -0.643 local terms energy: -414.503663 where: bonds (distance) C4'-P energy: -70.391 bonds (distance) P-C4' energy: -75.585 flat angles C4'-P-C4' energy: -92.451 flat angles P-C4'-P energy: -60.292 tors. eta vs tors. theta energy: -115.784 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -1227.878926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.878926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.723170 (E_RNA) where: Base-Base interactions energy: -845.450 where: short stacking energy: -367.671 Base-Backbone interact. energy: -0.922 local terms energy: -382.351407 where: bonds (distance) C4'-P energy: -57.595 bonds (distance) P-C4' energy: -65.956 flat angles C4'-P-C4' energy: -86.228 flat angles P-C4'-P energy: -53.225 tors. eta vs tors. theta energy: -119.348 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -1178.017885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.017885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.364744 (E_RNA) where: Base-Base interactions energy: -817.948 where: short stacking energy: -346.970 Base-Backbone interact. energy: -0.642 local terms energy: -359.775053 where: bonds (distance) C4'-P energy: -69.786 bonds (distance) P-C4' energy: -60.950 flat angles C4'-P-C4' energy: -78.579 flat angles P-C4'-P energy: -56.361 tors. eta vs tors. theta energy: -94.100 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -1163.346237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.346237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.956107 (E_RNA) where: Base-Base interactions energy: -809.439 where: short stacking energy: -340.183 Base-Backbone interact. energy: 1.152 local terms energy: -355.668510 where: bonds (distance) C4'-P energy: -57.026 bonds (distance) P-C4' energy: -74.108 flat angles C4'-P-C4' energy: -69.109 flat angles P-C4'-P energy: -54.037 tors. eta vs tors. theta energy: -101.387 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -1105.466655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.466655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.948619 (E_RNA) where: Base-Base interactions energy: -757.724 where: short stacking energy: -324.027 Base-Backbone interact. energy: 1.134 local terms energy: -350.358804 where: bonds (distance) C4'-P energy: -52.189 bonds (distance) P-C4' energy: -71.286 flat angles C4'-P-C4' energy: -82.498 flat angles P-C4'-P energy: -55.567 tors. eta vs tors. theta energy: -88.819 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -1059.180643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.180643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.760156 (E_RNA) where: Base-Base interactions energy: -733.720 where: short stacking energy: -305.524 Base-Backbone interact. energy: -0.723 local terms energy: -326.316221 where: bonds (distance) C4'-P energy: -48.121 bonds (distance) P-C4' energy: -62.319 flat angles C4'-P-C4' energy: -80.549 flat angles P-C4'-P energy: -53.938 tors. eta vs tors. theta energy: -81.389 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -1061.429151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.429151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.242022 (E_RNA) where: Base-Base interactions energy: -744.755 where: short stacking energy: -309.605 Base-Backbone interact. energy: -1.475 local terms energy: -316.011381 where: bonds (distance) C4'-P energy: -53.045 bonds (distance) P-C4' energy: -63.625 flat angles C4'-P-C4' energy: -72.523 flat angles P-C4'-P energy: -43.625 tors. eta vs tors. theta energy: -83.194 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -1002.906388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.906388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.384965 (E_RNA) where: Base-Base interactions energy: -687.105 where: short stacking energy: -275.940 Base-Backbone interact. energy: -0.810 local terms energy: -316.469921 where: bonds (distance) C4'-P energy: -64.737 bonds (distance) P-C4' energy: -70.233 flat angles C4'-P-C4' energy: -60.893 flat angles P-C4'-P energy: -46.239 tors. eta vs tors. theta energy: -74.369 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1373.260388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.260388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.927333 (E_RNA) where: Base-Base interactions energy: -947.987 where: short stacking energy: -440.741 Base-Backbone interact. energy: -0.932 local terms energy: -425.008487 where: bonds (distance) C4'-P energy: -59.989 bonds (distance) P-C4' energy: -80.360 flat angles C4'-P-C4' energy: -94.412 flat angles P-C4'-P energy: -61.170 tors. eta vs tors. theta energy: -129.077 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -1312.753168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.753168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.140711 (E_RNA) where: Base-Base interactions energy: -920.529 where: short stacking energy: -394.205 Base-Backbone interact. energy: 2.037 local terms energy: -394.649313 where: bonds (distance) C4'-P energy: -69.067 bonds (distance) P-C4' energy: -73.777 flat angles C4'-P-C4' energy: -80.429 flat angles P-C4'-P energy: -55.161 tors. eta vs tors. theta energy: -116.215 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -1273.893708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.893708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.525049 (E_RNA) where: Base-Base interactions energy: -867.982 where: short stacking energy: -388.579 Base-Backbone interact. energy: -0.352 local terms energy: -406.190604 where: bonds (distance) C4'-P energy: -72.358 bonds (distance) P-C4' energy: -68.322 flat angles C4'-P-C4' energy: -87.330 flat angles P-C4'-P energy: -60.422 tors. eta vs tors. theta energy: -117.758 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -1218.967629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.967629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.677123 (E_RNA) where: Base-Base interactions energy: -824.872 where: short stacking energy: -352.952 Base-Backbone interact. energy: 0.088 local terms energy: -395.893246 where: bonds (distance) C4'-P energy: -80.040 bonds (distance) P-C4' energy: -80.766 flat angles C4'-P-C4' energy: -79.009 flat angles P-C4'-P energy: -49.328 tors. eta vs tors. theta energy: -106.750 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -1212.475385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.475385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.734537 (E_RNA) where: Base-Base interactions energy: -839.834 where: short stacking energy: -355.231 Base-Backbone interact. energy: -0.476 local terms energy: -373.424379 where: bonds (distance) C4'-P energy: -66.974 bonds (distance) P-C4' energy: -65.029 flat angles C4'-P-C4' energy: -79.328 flat angles P-C4'-P energy: -58.761 tors. eta vs tors. theta energy: -103.332 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -1137.790349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.790349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.678263 (E_RNA) where: Base-Base interactions energy: -783.238 where: short stacking energy: -341.440 Base-Backbone interact. energy: -1.043 local terms energy: -354.396892 where: bonds (distance) C4'-P energy: -66.372 bonds (distance) P-C4' energy: -66.776 flat angles C4'-P-C4' energy: -72.906 flat angles P-C4'-P energy: -54.884 tors. eta vs tors. theta energy: -93.459 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -1093.625877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.625877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.754617 (E_RNA) where: Base-Base interactions energy: -743.628 where: short stacking energy: -305.642 Base-Backbone interact. energy: 0.066 local terms energy: -351.192263 where: bonds (distance) C4'-P energy: -56.215 bonds (distance) P-C4' energy: -74.596 flat angles C4'-P-C4' energy: -84.514 flat angles P-C4'-P energy: -48.717 tors. eta vs tors. theta energy: -87.151 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -1088.022879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.022879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.494691 (E_RNA) where: Base-Base interactions energy: -745.401 where: short stacking energy: -302.998 Base-Backbone interact. energy: -1.440 local terms energy: -342.653344 where: bonds (distance) C4'-P energy: -67.748 bonds (distance) P-C4' energy: -70.566 flat angles C4'-P-C4' energy: -75.283 flat angles P-C4'-P energy: -49.562 tors. eta vs tors. theta energy: -79.493 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -1058.590510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.590510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.946042 (E_RNA) where: Base-Base interactions energy: -737.351 where: short stacking energy: -296.359 Base-Backbone interact. energy: -1.968 local terms energy: -320.627195 where: bonds (distance) C4'-P energy: -56.337 bonds (distance) P-C4' energy: -60.357 flat angles C4'-P-C4' energy: -67.911 flat angles P-C4'-P energy: -53.129 tors. eta vs tors. theta energy: -82.893 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -1016.185748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.185748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.167832 (E_RNA) where: Base-Base interactions energy: -722.994 where: short stacking energy: -298.934 Base-Backbone interact. energy: 4.413 local terms energy: -298.587143 where: bonds (distance) C4'-P energy: -73.253 bonds (distance) P-C4' energy: -49.205 flat angles C4'-P-C4' energy: -70.154 flat angles P-C4'-P energy: -32.486 tors. eta vs tors. theta energy: -73.489 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -1366.282436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.282436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.503281 (E_RNA) where: Base-Base interactions energy: -929.674 where: short stacking energy: -425.006 Base-Backbone interact. energy: 2.635 local terms energy: -439.464082 where: bonds (distance) C4'-P energy: -77.262 bonds (distance) P-C4' energy: -83.159 flat angles C4'-P-C4' energy: -90.299 flat angles P-C4'-P energy: -64.660 tors. eta vs tors. theta energy: -124.084 Dist. restrs. and SS energy: 0.221 (S_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: 133 Temperature: 0.950000 Total energy: -1329.184317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.184317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.114548 (E_RNA) where: Base-Base interactions energy: -934.383 where: short stacking energy: -424.346 Base-Backbone interact. energy: -0.057 local terms energy: -395.675030 where: bonds (distance) C4'-P energy: -59.513 bonds (distance) P-C4' energy: -68.639 flat angles C4'-P-C4' energy: -80.534 flat angles P-C4'-P energy: -60.718 tors. eta vs tors. theta energy: -126.271 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -1259.402607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.402607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.789676 (E_RNA) where: Base-Base interactions energy: -861.746 where: short stacking energy: -376.525 Base-Backbone interact. energy: -1.329 local terms energy: -396.714793 where: bonds (distance) C4'-P energy: -76.983 bonds (distance) P-C4' energy: -67.906 flat angles C4'-P-C4' energy: -81.011 flat angles P-C4'-P energy: -51.112 tors. eta vs tors. theta energy: -119.703 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -1216.332520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.332520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.594205 (E_RNA) where: Base-Base interactions energy: -847.387 where: short stacking energy: -374.038 Base-Backbone interact. energy: -0.563 local terms energy: -368.644156 where: bonds (distance) C4'-P energy: -55.530 bonds (distance) P-C4' energy: -65.601 flat angles C4'-P-C4' energy: -81.087 flat angles P-C4'-P energy: -66.059 tors. eta vs tors. theta energy: -100.367 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -1181.475916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.475916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.276998 (E_RNA) where: Base-Base interactions energy: -827.791 where: short stacking energy: -362.774 Base-Backbone interact. energy: -1.477 local terms energy: -353.008650 where: bonds (distance) C4'-P energy: -61.633 bonds (distance) P-C4' energy: -63.725 flat angles C4'-P-C4' energy: -74.069 flat angles P-C4'-P energy: -50.498 tors. eta vs tors. theta energy: -103.084 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -1132.206348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.206348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.821404 (E_RNA) where: Base-Base interactions energy: -776.806 where: short stacking energy: -333.954 Base-Backbone interact. energy: -0.195 local terms energy: -355.820951 where: bonds (distance) C4'-P energy: -60.499 bonds (distance) P-C4' energy: -65.951 flat angles C4'-P-C4' energy: -81.535 flat angles P-C4'-P energy: -55.051 tors. eta vs tors. theta energy: -92.785 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -1138.385569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.385569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.991815 (E_RNA) where: Base-Base interactions energy: -784.116 where: short stacking energy: -334.305 Base-Backbone interact. energy: 0.270 local terms energy: -355.146408 where: bonds (distance) C4'-P energy: -66.692 bonds (distance) P-C4' energy: -58.857 flat angles C4'-P-C4' energy: -84.868 flat angles P-C4'-P energy: -52.941 tors. eta vs tors. theta energy: -91.789 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -1097.117688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.117688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.426499 (E_RNA) where: Base-Base interactions energy: -752.674 where: short stacking energy: -322.765 Base-Backbone interact. energy: -1.012 local terms energy: -343.741037 where: bonds (distance) C4'-P energy: -50.559 bonds (distance) P-C4' energy: -65.251 flat angles C4'-P-C4' energy: -86.498 flat angles P-C4'-P energy: -50.313 tors. eta vs tors. theta energy: -91.120 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -1063.271278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.271278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.220365 (E_RNA) where: Base-Base interactions energy: -725.106 where: short stacking energy: -300.641 Base-Backbone interact. energy: -0.349 local terms energy: -338.765045 where: bonds (distance) C4'-P energy: -62.062 bonds (distance) P-C4' energy: -63.490 flat angles C4'-P-C4' energy: -70.612 flat angles P-C4'-P energy: -45.698 tors. eta vs tors. theta energy: -96.904 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -1027.909282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.909282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.102097 (E_RNA) where: Base-Base interactions energy: -713.183 where: short stacking energy: -294.029 Base-Backbone interact. energy: -0.239 local terms energy: -315.680485 where: bonds (distance) C4'-P energy: -53.058 bonds (distance) P-C4' energy: -70.512 flat angles C4'-P-C4' energy: -68.476 flat angles P-C4'-P energy: -46.199 tors. eta vs tors. theta energy: -77.437 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -1369.974989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.974989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.258338 (E_RNA) where: Base-Base interactions energy: -939.433 where: short stacking energy: -420.287 Base-Backbone interact. energy: 0.487 local terms energy: -431.311691 where: bonds (distance) C4'-P energy: -86.579 bonds (distance) P-C4' energy: -70.172 flat angles C4'-P-C4' energy: -92.761 flat angles P-C4'-P energy: -56.429 tors. eta vs tors. theta energy: -125.370 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -1322.141282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.141282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.761243 (E_RNA) where: Base-Base interactions energy: -898.120 where: short stacking energy: -394.983 Base-Backbone interact. energy: -0.434 local terms energy: -424.207646 where: bonds (distance) C4'-P energy: -68.482 bonds (distance) P-C4' energy: -79.720 flat angles C4'-P-C4' energy: -94.199 flat angles P-C4'-P energy: -58.666 tors. eta vs tors. theta energy: -123.140 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -1259.569051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.569051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.980449 (E_RNA) where: Base-Base interactions energy: -855.783 where: short stacking energy: -376.090 Base-Backbone interact. energy: -1.247 local terms energy: -402.950229 where: bonds (distance) C4'-P energy: -78.749 bonds (distance) P-C4' energy: -66.447 flat angles C4'-P-C4' energy: -85.581 flat angles P-C4'-P energy: -63.782 tors. eta vs tors. theta energy: -108.392 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -1246.045274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.045274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.901771 (E_RNA) where: Base-Base interactions energy: -855.015 where: short stacking energy: -380.804 Base-Backbone interact. energy: -0.287 local terms energy: -391.599147 where: bonds (distance) C4'-P energy: -61.723 bonds (distance) P-C4' energy: -74.692 flat angles C4'-P-C4' energy: -80.933 flat angles P-C4'-P energy: -62.254 tors. eta vs tors. theta energy: -111.997 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -1168.408691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.408691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.159713 (E_RNA) where: Base-Base interactions energy: -812.006 where: short stacking energy: -342.775 Base-Backbone interact. energy: -1.810 local terms energy: -355.343638 where: bonds (distance) C4'-P energy: -71.928 bonds (distance) P-C4' energy: -54.563 flat angles C4'-P-C4' energy: -79.132 flat angles P-C4'-P energy: -53.309 tors. eta vs tors. theta energy: -96.412 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -1160.078959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.078959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.863139 (E_RNA) where: Base-Base interactions energy: -792.439 where: short stacking energy: -331.651 Base-Backbone interact. energy: 0.198 local terms energy: -368.621373 where: bonds (distance) C4'-P energy: -64.329 bonds (distance) P-C4' energy: -78.351 flat angles C4'-P-C4' energy: -76.920 flat angles P-C4'-P energy: -57.479 tors. eta vs tors. theta energy: -91.542 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -1141.300466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.300466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.771330 (E_RNA) where: Base-Base interactions energy: -798.624 where: short stacking energy: -334.465 Base-Backbone interact. energy: -0.904 local terms energy: -342.244135 where: bonds (distance) C4'-P energy: -53.019 bonds (distance) P-C4' energy: -67.675 flat angles C4'-P-C4' energy: -74.571 flat angles P-C4'-P energy: -57.814 tors. eta vs tors. theta energy: -89.166 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -1106.874092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.874092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.372150 (E_RNA) where: Base-Base interactions energy: -765.873 where: short stacking energy: -327.504 Base-Backbone interact. energy: -0.535 local terms energy: -341.964658 where: bonds (distance) C4'-P energy: -68.552 bonds (distance) P-C4' energy: -68.050 flat angles C4'-P-C4' energy: -73.762 flat angles P-C4'-P energy: -41.804 tors. eta vs tors. theta energy: -89.797 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -1045.517268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.517268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.587257 (E_RNA) where: Base-Base interactions energy: -726.593 where: short stacking energy: -313.130 Base-Backbone interact. energy: -0.515 local terms energy: -319.479457 where: bonds (distance) C4'-P energy: -52.600 bonds (distance) P-C4' energy: -70.269 flat angles C4'-P-C4' energy: -73.446 flat angles P-C4'-P energy: -41.548 tors. eta vs tors. theta energy: -81.616 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -1029.148865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.148865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.507448 (E_RNA) where: Base-Base interactions energy: -728.688 where: short stacking energy: -309.626 Base-Backbone interact. energy: 0.861 local terms energy: -302.680481 where: bonds (distance) C4'-P energy: -50.143 bonds (distance) P-C4' energy: -64.730 flat angles C4'-P-C4' energy: -70.232 flat angles P-C4'-P energy: -48.472 tors. eta vs tors. theta energy: -69.103 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1375.153710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.153710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.055896 (E_RNA) where: Base-Base interactions energy: -937.421 where: short stacking energy: -423.351 Base-Backbone interact. energy: 0.343 local terms energy: -438.978395 where: bonds (distance) C4'-P energy: -78.950 bonds (distance) P-C4' energy: -83.144 flat angles C4'-P-C4' energy: -82.269 flat angles P-C4'-P energy: -65.434 tors. eta vs tors. theta energy: -129.182 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -1345.888357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.888357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.895104 (E_RNA) where: Base-Base interactions energy: -933.353 where: short stacking energy: -409.923 Base-Backbone interact. energy: -0.098 local terms energy: -413.443766 where: bonds (distance) C4'-P energy: -65.945 bonds (distance) P-C4' energy: -83.010 flat angles C4'-P-C4' energy: -84.235 flat angles P-C4'-P energy: -60.512 tors. eta vs tors. theta energy: -119.743 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -1288.469205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.469205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.738946 (E_RNA) where: Base-Base interactions energy: -875.678 where: short stacking energy: -389.869 Base-Backbone interact. energy: -1.843 local terms energy: -411.218435 where: bonds (distance) C4'-P energy: -72.127 bonds (distance) P-C4' energy: -84.918 flat angles C4'-P-C4' energy: -82.239 flat angles P-C4'-P energy: -58.582 tors. eta vs tors. theta energy: -113.353 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -1214.098290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.098290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.943250 (E_RNA) where: Base-Base interactions energy: -852.168 where: short stacking energy: -370.229 Base-Backbone interact. energy: -0.583 local terms energy: -362.192750 where: bonds (distance) C4'-P energy: -66.815 bonds (distance) P-C4' energy: -62.683 flat angles C4'-P-C4' energy: -78.621 flat angles P-C4'-P energy: -50.932 tors. eta vs tors. theta energy: -103.142 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -1175.754275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.754275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.348620 (E_RNA) where: Base-Base interactions energy: -812.805 where: short stacking energy: -353.823 Base-Backbone interact. energy: -0.816 local terms energy: -362.727079 where: bonds (distance) C4'-P energy: -69.198 bonds (distance) P-C4' energy: -75.942 flat angles C4'-P-C4' energy: -72.156 flat angles P-C4'-P energy: -46.915 tors. eta vs tors. theta energy: -98.516 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -1168.280110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.280110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.229658 (E_RNA) where: Base-Base interactions energy: -798.926 where: short stacking energy: -351.880 Base-Backbone interact. energy: -0.514 local terms energy: -369.789974 where: bonds (distance) C4'-P energy: -66.651 bonds (distance) P-C4' energy: -69.612 flat angles C4'-P-C4' energy: -76.515 flat angles P-C4'-P energy: -58.152 tors. eta vs tors. theta energy: -98.859 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -1112.116041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.116041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.819935 (E_RNA) where: Base-Base interactions energy: -754.201 where: short stacking energy: -321.895 Base-Backbone interact. energy: -0.523 local terms energy: -358.096343 where: bonds (distance) C4'-P energy: -70.317 bonds (distance) P-C4' energy: -68.623 flat angles C4'-P-C4' energy: -76.202 flat angles P-C4'-P energy: -56.239 tors. eta vs tors. theta energy: -86.717 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -1073.373185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.373185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.581412 (E_RNA) where: Base-Base interactions energy: -752.374 where: short stacking energy: -311.295 Base-Backbone interact. energy: -1.472 local terms energy: -320.735733 where: bonds (distance) C4'-P energy: -60.463 bonds (distance) P-C4' energy: -67.595 flat angles C4'-P-C4' energy: -74.901 flat angles P-C4'-P energy: -42.350 tors. eta vs tors. theta energy: -75.426 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -1030.689995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.689995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.191131 (E_RNA) where: Base-Base interactions energy: -731.800 where: short stacking energy: -298.969 Base-Backbone interact. energy: 1.833 local terms energy: -302.224369 where: bonds (distance) C4'-P energy: -51.736 bonds (distance) P-C4' energy: -62.573 flat angles C4'-P-C4' energy: -64.062 flat angles P-C4'-P energy: -44.963 tors. eta vs tors. theta energy: -78.891 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -1036.293024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.293024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.402977 (E_RNA) where: Base-Base interactions energy: -687.644 where: short stacking energy: -282.944 Base-Backbone interact. energy: -1.291 local terms energy: -348.468446 where: bonds (distance) C4'-P energy: -75.533 bonds (distance) P-C4' energy: -67.061 flat angles C4'-P-C4' energy: -73.176 flat angles P-C4'-P energy: -49.749 tors. eta vs tors. theta energy: -82.948 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1374.253459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.253459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.667843 (E_RNA) where: Base-Base interactions energy: -965.318 where: short stacking energy: -451.084 Base-Backbone interact. energy: -0.619 local terms energy: -408.730961 where: bonds (distance) C4'-P energy: -66.536 bonds (distance) P-C4' energy: -68.622 flat angles C4'-P-C4' energy: -83.593 flat angles P-C4'-P energy: -61.911 tors. eta vs tors. theta energy: -128.069 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -1342.674572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.674572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.155538 (E_RNA) where: Base-Base interactions energy: -914.814 where: short stacking energy: -422.336 Base-Backbone interact. energy: -1.163 local terms energy: -427.178253 where: bonds (distance) C4'-P energy: -79.841 bonds (distance) P-C4' energy: -78.982 flat angles C4'-P-C4' energy: -87.453 flat angles P-C4'-P energy: -59.578 tors. eta vs tors. theta energy: -121.325 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -1278.173277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.173277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.795764 (E_RNA) where: Base-Base interactions energy: -891.579 where: short stacking energy: -396.711 Base-Backbone interact. energy: -2.265 local terms energy: -384.952003 where: bonds (distance) C4'-P energy: -63.506 bonds (distance) P-C4' energy: -75.089 flat angles C4'-P-C4' energy: -78.602 flat angles P-C4'-P energy: -48.865 tors. eta vs tors. theta energy: -118.890 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -1243.459431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.459431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.970940 (E_RNA) where: Base-Base interactions energy: -842.196 where: short stacking energy: -368.221 Base-Backbone interact. energy: -0.055 local terms energy: -401.720236 where: bonds (distance) C4'-P energy: -69.521 bonds (distance) P-C4' energy: -71.601 flat angles C4'-P-C4' energy: -88.245 flat angles P-C4'-P energy: -60.008 tors. eta vs tors. theta energy: -112.345 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -1204.175575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.175575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.969550 (E_RNA) where: Base-Base interactions energy: -823.989 where: short stacking energy: -363.941 Base-Backbone interact. energy: -2.661 local terms energy: -378.319779 where: bonds (distance) C4'-P energy: -63.316 bonds (distance) P-C4' energy: -68.493 flat angles C4'-P-C4' energy: -82.423 flat angles P-C4'-P energy: -53.677 tors. eta vs tors. theta energy: -110.411 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -1149.570619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.570619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.319482 (E_RNA) where: Base-Base interactions energy: -793.998 where: short stacking energy: -342.045 Base-Backbone interact. energy: 1.054 local terms energy: -357.374910 where: bonds (distance) C4'-P energy: -58.624 bonds (distance) P-C4' energy: -64.731 flat angles C4'-P-C4' energy: -81.590 flat angles P-C4'-P energy: -60.285 tors. eta vs tors. theta energy: -92.145 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -1099.093660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.093660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.779273 (E_RNA) where: Base-Base interactions energy: -755.497 where: short stacking energy: -312.720 Base-Backbone interact. energy: 3.596 local terms energy: -347.878561 where: bonds (distance) C4'-P energy: -60.980 bonds (distance) P-C4' energy: -68.200 flat angles C4'-P-C4' energy: -80.081 flat angles P-C4'-P energy: -50.560 tors. eta vs tors. theta energy: -88.057 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -1094.242146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.242146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.435651 (E_RNA) where: Base-Base interactions energy: -783.185 where: short stacking energy: -332.209 Base-Backbone interact. energy: -0.368 local terms energy: -311.882257 where: bonds (distance) C4'-P energy: -64.056 bonds (distance) P-C4' energy: -51.101 flat angles C4'-P-C4' energy: -75.559 flat angles P-C4'-P energy: -34.150 tors. eta vs tors. theta energy: -87.017 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -1047.830573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.830573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.602554 (E_RNA) where: Base-Base interactions energy: -722.478 where: short stacking energy: -294.118 Base-Backbone interact. energy: -0.714 local terms energy: -325.410181 where: bonds (distance) C4'-P energy: -59.143 bonds (distance) P-C4' energy: -58.457 flat angles C4'-P-C4' energy: -68.938 flat angles P-C4'-P energy: -54.729 tors. eta vs tors. theta energy: -84.142 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -1000.066317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.066317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.299737 (E_RNA) where: Base-Base interactions energy: -666.210 where: short stacking energy: -275.000 Base-Backbone interact. energy: -1.293 local terms energy: -333.796204 where: bonds (distance) C4'-P energy: -69.938 bonds (distance) P-C4' energy: -64.632 flat angles C4'-P-C4' energy: -72.228 flat angles P-C4'-P energy: -48.050 tors. eta vs tors. theta energy: -78.947 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1366.654402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.654402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.985450 (E_RNA) where: Base-Base interactions energy: -948.889 where: short stacking energy: -421.730 Base-Backbone interact. energy: 0.576 local terms energy: -418.672058 where: bonds (distance) C4'-P energy: -73.122 bonds (distance) P-C4' energy: -69.926 flat angles C4'-P-C4' energy: -88.699 flat angles P-C4'-P energy: -67.562 tors. eta vs tors. theta energy: -119.363 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -1316.007437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.007437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.893669 (E_RNA) where: Base-Base interactions energy: -903.050 where: short stacking energy: -401.542 Base-Backbone interact. energy: 0.268 local terms energy: -414.111250 where: bonds (distance) C4'-P energy: -66.590 bonds (distance) P-C4' energy: -75.495 flat angles C4'-P-C4' energy: -89.790 flat angles P-C4'-P energy: -62.361 tors. eta vs tors. theta energy: -119.874 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -1285.381696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.381696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.038299 (E_RNA) where: Base-Base interactions energy: -883.694 where: short stacking energy: -389.911 Base-Backbone interact. energy: -0.317 local terms energy: -402.027679 where: bonds (distance) C4'-P energy: -66.493 bonds (distance) P-C4' energy: -81.365 flat angles C4'-P-C4' energy: -82.273 flat angles P-C4'-P energy: -56.540 tors. eta vs tors. theta energy: -115.356 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -1220.361873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.361873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.183789 (E_RNA) where: Base-Base interactions energy: -841.839 where: short stacking energy: -381.953 Base-Backbone interact. energy: -0.250 local terms energy: -379.095601 where: bonds (distance) C4'-P energy: -77.245 bonds (distance) P-C4' energy: -69.523 flat angles C4'-P-C4' energy: -66.633 flat angles P-C4'-P energy: -52.878 tors. eta vs tors. theta energy: -112.817 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -1190.259228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.259228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.185301 (E_RNA) where: Base-Base interactions energy: -808.579 where: short stacking energy: -362.288 Base-Backbone interact. energy: -1.414 local terms energy: -381.192240 where: bonds (distance) C4'-P energy: -72.304 bonds (distance) P-C4' energy: -76.236 flat angles C4'-P-C4' energy: -77.401 flat angles P-C4'-P energy: -49.295 tors. eta vs tors. theta energy: -105.956 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -1164.317501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.317501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.271355 (E_RNA) where: Base-Base interactions energy: -808.251 where: short stacking energy: -347.082 Base-Backbone interact. energy: -2.021 local terms energy: -354.999264 where: bonds (distance) C4'-P energy: -69.139 bonds (distance) P-C4' energy: -67.368 flat angles C4'-P-C4' energy: -77.034 flat angles P-C4'-P energy: -49.020 tors. eta vs tors. theta energy: -92.438 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -1096.982386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.982386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.007697 (E_RNA) where: Base-Base interactions energy: -765.192 where: short stacking energy: -322.776 Base-Backbone interact. energy: -0.562 local terms energy: -332.253548 where: bonds (distance) C4'-P energy: -56.715 bonds (distance) P-C4' energy: -68.503 flat angles C4'-P-C4' energy: -65.886 flat angles P-C4'-P energy: -57.309 tors. eta vs tors. theta energy: -83.841 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -1064.476257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.476257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.233125 (E_RNA) where: Base-Base interactions energy: -751.246 where: short stacking energy: -318.299 Base-Backbone interact. energy: -1.448 local terms energy: -312.538288 where: bonds (distance) C4'-P energy: -54.326 bonds (distance) P-C4' energy: -54.172 flat angles C4'-P-C4' energy: -79.563 flat angles P-C4'-P energy: -40.511 tors. eta vs tors. theta energy: -83.966 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -1077.364627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.364627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.447475 (E_RNA) where: Base-Base interactions energy: -765.527 where: short stacking energy: -308.901 Base-Backbone interact. energy: -1.021 local terms energy: -311.899210 where: bonds (distance) C4'-P energy: -48.797 bonds (distance) P-C4' energy: -62.132 flat angles C4'-P-C4' energy: -65.742 flat angles P-C4'-P energy: -46.876 tors. eta vs tors. theta energy: -88.353 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -986.997103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.997103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.583610 (E_RNA) where: Base-Base interactions energy: -681.089 where: short stacking energy: -273.986 Base-Backbone interact. energy: 1.622 local terms energy: -309.116674 where: bonds (distance) C4'-P energy: -59.182 bonds (distance) P-C4' energy: -68.886 flat angles C4'-P-C4' energy: -65.914 flat angles P-C4'-P energy: -44.704 tors. eta vs tors. theta energy: -70.431 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1377.053853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.053853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.397264 (E_RNA) where: Base-Base interactions energy: -949.121 where: short stacking energy: -406.497 Base-Backbone interact. energy: 0.400 local terms energy: -428.675955 where: bonds (distance) C4'-P energy: -70.166 bonds (distance) P-C4' energy: -78.251 flat angles C4'-P-C4' energy: -90.942 flat angles P-C4'-P energy: -68.511 tors. eta vs tors. theta energy: -120.805 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -1310.902894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.902894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.310414 (E_RNA) where: Base-Base interactions energy: -892.524 where: short stacking energy: -395.645 Base-Backbone interact. energy: -0.204 local terms energy: -418.582861 where: bonds (distance) C4'-P energy: -80.326 bonds (distance) P-C4' energy: -79.169 flat angles C4'-P-C4' energy: -79.554 flat angles P-C4'-P energy: -59.481 tors. eta vs tors. theta energy: -120.053 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -1282.813603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.813603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.075576 (E_RNA) where: Base-Base interactions energy: -889.122 where: short stacking energy: -400.067 Base-Backbone interact. energy: -0.918 local terms energy: -394.035678 where: bonds (distance) C4'-P energy: -65.533 bonds (distance) P-C4' energy: -80.531 flat angles C4'-P-C4' energy: -85.448 flat angles P-C4'-P energy: -50.089 tors. eta vs tors. theta energy: -112.435 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -1221.745092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.745092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.850360 (E_RNA) where: Base-Base interactions energy: -840.437 where: short stacking energy: -363.298 Base-Backbone interact. energy: -1.143 local terms energy: -381.270802 where: bonds (distance) C4'-P energy: -70.705 bonds (distance) P-C4' energy: -67.600 flat angles C4'-P-C4' energy: -78.254 flat angles P-C4'-P energy: -58.906 tors. eta vs tors. theta energy: -105.806 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -1241.479719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.479719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.154111 (E_RNA) where: Base-Base interactions energy: -844.921 where: short stacking energy: -363.287 Base-Backbone interact. energy: -0.474 local terms energy: -396.759221 where: bonds (distance) C4'-P energy: -73.423 bonds (distance) P-C4' energy: -82.177 flat angles C4'-P-C4' energy: -81.756 flat angles P-C4'-P energy: -44.842 tors. eta vs tors. theta energy: -114.561 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -1146.376785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.376785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.992545 (E_RNA) where: Base-Base interactions energy: -795.496 where: short stacking energy: -339.607 Base-Backbone interact. energy: -1.083 local terms energy: -350.413432 where: bonds (distance) C4'-P energy: -57.973 bonds (distance) P-C4' energy: -66.149 flat angles C4'-P-C4' energy: -83.897 flat angles P-C4'-P energy: -49.042 tors. eta vs tors. theta energy: -93.353 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -1143.791879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.791879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.351104 (E_RNA) where: Base-Base interactions energy: -782.835 where: short stacking energy: -332.578 Base-Backbone interact. energy: -0.955 local terms energy: -360.561106 where: bonds (distance) C4'-P energy: -63.688 bonds (distance) P-C4' energy: -74.701 flat angles C4'-P-C4' energy: -75.639 flat angles P-C4'-P energy: -52.325 tors. eta vs tors. theta energy: -94.208 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -1083.736761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.736761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.332883 (E_RNA) where: Base-Base interactions energy: -749.240 where: short stacking energy: -332.027 Base-Backbone interact. energy: 0.126 local terms energy: -335.218159 where: bonds (distance) C4'-P energy: -53.791 bonds (distance) P-C4' energy: -58.240 flat angles C4'-P-C4' energy: -78.920 flat angles P-C4'-P energy: -48.981 tors. eta vs tors. theta energy: -95.287 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -1049.348729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.348729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.369957 (E_RNA) where: Base-Base interactions energy: -727.806 where: short stacking energy: -312.328 Base-Backbone interact. energy: -0.863 local terms energy: -321.700637 where: bonds (distance) C4'-P energy: -62.794 bonds (distance) P-C4' energy: -62.166 flat angles C4'-P-C4' energy: -68.387 flat angles P-C4'-P energy: -43.939 tors. eta vs tors. theta energy: -84.416 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -976.197133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.197133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.030118 (E_RNA) where: Base-Base interactions energy: -681.838 where: short stacking energy: -290.336 Base-Backbone interact. energy: 4.056 local terms energy: -302.248228 where: bonds (distance) C4'-P energy: -54.056 bonds (distance) P-C4' energy: -59.830 flat angles C4'-P-C4' energy: -69.557 flat angles P-C4'-P energy: -42.706 tors. eta vs tors. theta energy: -76.100 Dist. restrs. and SS energy: 3.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1370.864197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.864197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.654486 (E_RNA) where: Base-Base interactions energy: -944.701 where: short stacking energy: -405.599 Base-Backbone interact. energy: -0.486 local terms energy: -426.467746 where: bonds (distance) C4'-P energy: -72.501 bonds (distance) P-C4' energy: -84.126 flat angles C4'-P-C4' energy: -88.929 flat angles P-C4'-P energy: -59.777 tors. eta vs tors. theta energy: -121.135 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -1289.093188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.093188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.783934 (E_RNA) where: Base-Base interactions energy: -891.034 where: short stacking energy: -383.416 Base-Backbone interact. energy: -1.065 local terms energy: -397.685061 where: bonds (distance) C4'-P energy: -60.103 bonds (distance) P-C4' energy: -77.627 flat angles C4'-P-C4' energy: -77.422 flat angles P-C4'-P energy: -67.667 tors. eta vs tors. theta energy: -114.866 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -1270.994572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.994572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.335845 (E_RNA) where: Base-Base interactions energy: -855.841 where: short stacking energy: -377.357 Base-Backbone interact. energy: -0.932 local terms energy: -415.562913 where: bonds (distance) C4'-P energy: -69.644 bonds (distance) P-C4' energy: -82.750 flat angles C4'-P-C4' energy: -84.384 flat angles P-C4'-P energy: -62.252 tors. eta vs tors. theta energy: -116.532 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -1272.064102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.064102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.050568 (E_RNA) where: Base-Base interactions energy: -883.688 where: short stacking energy: -389.442 Base-Backbone interact. energy: -0.832 local terms energy: -388.530113 where: bonds (distance) C4'-P energy: -70.397 bonds (distance) P-C4' energy: -62.281 flat angles C4'-P-C4' energy: -87.218 flat angles P-C4'-P energy: -54.384 tors. eta vs tors. theta energy: -114.251 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -1189.361018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.361018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.147620 (E_RNA) where: Base-Base interactions energy: -827.382 where: short stacking energy: -366.834 Base-Backbone interact. energy: -2.000 local terms energy: -361.765508 where: bonds (distance) C4'-P energy: -71.848 bonds (distance) P-C4' energy: -61.983 flat angles C4'-P-C4' energy: -74.443 flat angles P-C4'-P energy: -50.151 tors. eta vs tors. theta energy: -103.340 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -1138.193117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.193117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.729265 (E_RNA) where: Base-Base interactions energy: -783.150 where: short stacking energy: -340.061 Base-Backbone interact. energy: -0.818 local terms energy: -355.761347 where: bonds (distance) C4'-P energy: -61.566 bonds (distance) P-C4' energy: -72.516 flat angles C4'-P-C4' energy: -83.251 flat angles P-C4'-P energy: -44.708 tors. eta vs tors. theta energy: -93.719 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -1150.711845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.711845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.386715 (E_RNA) where: Base-Base interactions energy: -797.051 where: short stacking energy: -359.902 Base-Backbone interact. energy: -0.753 local terms energy: -353.583114 where: bonds (distance) C4'-P energy: -62.518 bonds (distance) P-C4' energy: -68.357 flat angles C4'-P-C4' energy: -71.267 flat angles P-C4'-P energy: -39.632 tors. eta vs tors. theta energy: -111.808 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -1056.826650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.826650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.510920 (E_RNA) where: Base-Base interactions energy: -728.410 where: short stacking energy: -312.012 Base-Backbone interact. energy: -1.285 local terms energy: -328.816043 where: bonds (distance) C4'-P energy: -56.963 bonds (distance) P-C4' energy: -62.395 flat angles C4'-P-C4' energy: -76.808 flat angles P-C4'-P energy: -43.516 tors. eta vs tors. theta energy: -89.134 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -1036.942427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.942427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.316745 (E_RNA) where: Base-Base interactions energy: -728.285 where: short stacking energy: -317.950 Base-Backbone interact. energy: -0.668 local terms energy: -309.363178 where: bonds (distance) C4'-P energy: -44.507 bonds (distance) P-C4' energy: -65.374 flat angles C4'-P-C4' energy: -73.899 flat angles P-C4'-P energy: -43.185 tors. eta vs tors. theta energy: -82.399 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -1002.127180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.127180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.280941 (E_RNA) where: Base-Base interactions energy: -707.211 where: short stacking energy: -296.697 Base-Backbone interact. energy: -0.575 local terms energy: -296.495239 where: bonds (distance) C4'-P energy: -53.824 bonds (distance) P-C4' energy: -56.918 flat angles C4'-P-C4' energy: -60.937 flat angles P-C4'-P energy: -47.886 tors. eta vs tors. theta energy: -76.930 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1357.441865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.441865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.332067 (E_RNA) where: Base-Base interactions energy: -919.610 where: short stacking energy: -397.354 Base-Backbone interact. energy: -1.172 local terms energy: -437.550554 where: bonds (distance) C4'-P energy: -77.232 bonds (distance) P-C4' energy: -74.497 flat angles C4'-P-C4' energy: -93.168 flat angles P-C4'-P energy: -71.367 tors. eta vs tors. theta energy: -121.286 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -1299.274342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.274342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.651817 (E_RNA) where: Base-Base interactions energy: -888.503 where: short stacking energy: -404.490 Base-Backbone interact. energy: -0.733 local terms energy: -410.415134 where: bonds (distance) C4'-P energy: -77.878 bonds (distance) P-C4' energy: -72.465 flat angles C4'-P-C4' energy: -78.790 flat angles P-C4'-P energy: -56.379 tors. eta vs tors. theta energy: -124.903 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -1262.769718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.769718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.513368 (E_RNA) where: Base-Base interactions energy: -868.944 where: short stacking energy: -364.683 Base-Backbone interact. energy: -2.545 local terms energy: -392.024107 where: bonds (distance) C4'-P energy: -73.393 bonds (distance) P-C4' energy: -68.627 flat angles C4'-P-C4' energy: -91.962 flat angles P-C4'-P energy: -60.176 tors. eta vs tors. theta energy: -97.867 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -1218.972875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.972875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.954664 (E_RNA) where: Base-Base interactions energy: -840.053 where: short stacking energy: -365.898 Base-Backbone interact. energy: -0.608 local terms energy: -379.294442 where: bonds (distance) C4'-P energy: -64.669 bonds (distance) P-C4' energy: -73.313 flat angles C4'-P-C4' energy: -78.395 flat angles P-C4'-P energy: -60.012 tors. eta vs tors. theta energy: -102.906 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -1230.231279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.231279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.277246 (E_RNA) where: Base-Base interactions energy: -846.267 where: short stacking energy: -378.211 Base-Backbone interact. energy: 3.904 local terms energy: -388.913975 where: bonds (distance) C4'-P energy: -75.246 bonds (distance) P-C4' energy: -53.742 flat angles C4'-P-C4' energy: -89.654 flat angles P-C4'-P energy: -62.572 tors. eta vs tors. theta energy: -107.700 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -1126.084741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.084741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.061685 (E_RNA) where: Base-Base interactions energy: -775.527 where: short stacking energy: -347.797 Base-Backbone interact. energy: -0.655 local terms energy: -350.879369 where: bonds (distance) C4'-P energy: -63.187 bonds (distance) P-C4' energy: -65.477 flat angles C4'-P-C4' energy: -75.851 flat angles P-C4'-P energy: -51.998 tors. eta vs tors. theta energy: -94.367 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -1101.116642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.116642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.652021 (E_RNA) where: Base-Base interactions energy: -772.731 where: short stacking energy: -331.318 Base-Backbone interact. energy: -1.721 local terms energy: -327.199875 where: bonds (distance) C4'-P energy: -70.327 bonds (distance) P-C4' energy: -62.613 flat angles C4'-P-C4' energy: -70.730 flat angles P-C4'-P energy: -42.638 tors. eta vs tors. theta energy: -80.893 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -1102.142461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.142461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.541619 (E_RNA) where: Base-Base interactions energy: -755.433 where: short stacking energy: -317.397 Base-Backbone interact. energy: -0.215 local terms energy: -346.893350 where: bonds (distance) C4'-P energy: -63.382 bonds (distance) P-C4' energy: -70.760 flat angles C4'-P-C4' energy: -78.347 flat angles P-C4'-P energy: -39.046 tors. eta vs tors. theta energy: -95.359 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -1039.345715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.345715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.770835 (E_RNA) where: Base-Base interactions energy: -713.281 where: short stacking energy: -280.948 Base-Backbone interact. energy: 1.697 local terms energy: -329.187243 where: bonds (distance) C4'-P energy: -69.979 bonds (distance) P-C4' energy: -75.038 flat angles C4'-P-C4' energy: -62.512 flat angles P-C4'-P energy: -44.546 tors. eta vs tors. theta energy: -77.113 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -1019.933520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.933520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.891552 (E_RNA) where: Base-Base interactions energy: -731.162 where: short stacking energy: -299.251 Base-Backbone interact. energy: -0.163 local terms energy: -289.566529 where: bonds (distance) C4'-P energy: -39.553 bonds (distance) P-C4' energy: -72.494 flat angles C4'-P-C4' energy: -61.643 flat angles P-C4'-P energy: -41.167 tors. eta vs tors. theta energy: -74.709 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1344.928861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.928861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.659466 (E_RNA) where: Base-Base interactions energy: -935.709 where: short stacking energy: -400.215 Base-Backbone interact. energy: 1.074 local terms energy: -411.023675 where: bonds (distance) C4'-P energy: -76.849 bonds (distance) P-C4' energy: -74.560 flat angles C4'-P-C4' energy: -83.984 flat angles P-C4'-P energy: -63.713 tors. eta vs tors. theta energy: -111.917 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -1304.453256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.453256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.244906 (E_RNA) where: Base-Base interactions energy: -890.443 where: short stacking energy: -390.269 Base-Backbone interact. energy: -0.262 local terms energy: -414.539691 where: bonds (distance) C4'-P energy: -74.511 bonds (distance) P-C4' energy: -75.397 flat angles C4'-P-C4' energy: -81.598 flat angles P-C4'-P energy: -66.549 tors. eta vs tors. theta energy: -116.485 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -1240.734094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.734094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.582091 (E_RNA) where: Base-Base interactions energy: -859.906 where: short stacking energy: -385.805 Base-Backbone interact. energy: -0.430 local terms energy: -381.246072 where: bonds (distance) C4'-P energy: -79.724 bonds (distance) P-C4' energy: -67.301 flat angles C4'-P-C4' energy: -74.540 flat angles P-C4'-P energy: -45.086 tors. eta vs tors. theta energy: -114.595 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -1205.066167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.066167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.726963 (E_RNA) where: Base-Base interactions energy: -831.205 where: short stacking energy: -346.565 Base-Backbone interact. energy: -0.079 local terms energy: -374.443224 where: bonds (distance) C4'-P energy: -75.488 bonds (distance) P-C4' energy: -69.960 flat angles C4'-P-C4' energy: -74.337 flat angles P-C4'-P energy: -54.324 tors. eta vs tors. theta energy: -100.334 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -1166.362007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.362007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.213763 (E_RNA) where: Base-Base interactions energy: -796.043 where: short stacking energy: -344.786 Base-Backbone interact. energy: 1.808 local terms energy: -372.979012 where: bonds (distance) C4'-P energy: -63.176 bonds (distance) P-C4' energy: -70.590 flat angles C4'-P-C4' energy: -87.249 flat angles P-C4'-P energy: -54.149 tors. eta vs tors. theta energy: -97.815 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -1114.928024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.928024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.797014 (E_RNA) where: Base-Base interactions energy: -780.134 where: short stacking energy: -318.623 Base-Backbone interact. energy: -2.308 local terms energy: -333.355119 where: bonds (distance) C4'-P energy: -73.749 bonds (distance) P-C4' energy: -59.381 flat angles C4'-P-C4' energy: -80.416 flat angles P-C4'-P energy: -36.677 tors. eta vs tors. theta energy: -83.133 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -1104.508967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.508967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.029457 (E_RNA) where: Base-Base interactions energy: -771.034 where: short stacking energy: -319.718 Base-Backbone interact. energy: -0.743 local terms energy: -333.251954 where: bonds (distance) C4'-P energy: -68.562 bonds (distance) P-C4' energy: -67.781 flat angles C4'-P-C4' energy: -73.236 flat angles P-C4'-P energy: -43.141 tors. eta vs tors. theta energy: -80.532 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -1058.085885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.085885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.959905 (E_RNA) where: Base-Base interactions energy: -737.586 where: short stacking energy: -315.650 Base-Backbone interact. energy: -0.248 local terms energy: -322.125765 where: bonds (distance) C4'-P energy: -47.685 bonds (distance) P-C4' energy: -70.129 flat angles C4'-P-C4' energy: -81.714 flat angles P-C4'-P energy: -38.645 tors. eta vs tors. theta energy: -83.954 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -1036.588153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.588153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.914005 (E_RNA) where: Base-Base interactions energy: -713.271 where: short stacking energy: -304.311 Base-Backbone interact. energy: -2.284 local terms energy: -323.358846 where: bonds (distance) C4'-P energy: -69.160 bonds (distance) P-C4' energy: -52.654 flat angles C4'-P-C4' energy: -70.882 flat angles P-C4'-P energy: -48.919 tors. eta vs tors. theta energy: -81.744 Dist. restrs. and SS energy: 2.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -1030.616213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.616213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.098112 (E_RNA) where: Base-Base interactions energy: -696.204 where: short stacking energy: -281.064 Base-Backbone interact. energy: -0.751 local terms energy: -335.142975 where: bonds (distance) C4'-P energy: -71.410 bonds (distance) P-C4' energy: -69.714 flat angles C4'-P-C4' energy: -67.807 flat angles P-C4'-P energy: -49.113 tors. eta vs tors. theta energy: -77.100 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1362.034941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.034941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.828660 (E_RNA) where: Base-Base interactions energy: -953.049 where: short stacking energy: -416.795 Base-Backbone interact. energy: -0.602 local terms energy: -409.177889 where: bonds (distance) C4'-P energy: -75.013 bonds (distance) P-C4' energy: -72.102 flat angles C4'-P-C4' energy: -82.513 flat angles P-C4'-P energy: -56.758 tors. eta vs tors. theta energy: -122.791 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -1327.204995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.204995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.604680 (E_RNA) where: Base-Base interactions energy: -907.704 where: short stacking energy: -405.556 Base-Backbone interact. energy: -0.851 local terms energy: -419.050419 where: bonds (distance) C4'-P energy: -70.940 bonds (distance) P-C4' energy: -75.584 flat angles C4'-P-C4' energy: -86.980 flat angles P-C4'-P energy: -66.870 tors. eta vs tors. theta energy: -118.678 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -1244.194656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.194656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.978789 (E_RNA) where: Base-Base interactions energy: -829.258 where: short stacking energy: -364.372 Base-Backbone interact. energy: -0.528 local terms energy: -415.192607 where: bonds (distance) C4'-P energy: -78.941 bonds (distance) P-C4' energy: -80.811 flat angles C4'-P-C4' energy: -85.018 flat angles P-C4'-P energy: -56.251 tors. eta vs tors. theta energy: -114.172 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -1224.777093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.777093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.301864 (E_RNA) where: Base-Base interactions energy: -839.532 where: short stacking energy: -355.971 Base-Backbone interact. energy: 0.271 local terms energy: -386.041336 where: bonds (distance) C4'-P energy: -58.895 bonds (distance) P-C4' energy: -81.359 flat angles C4'-P-C4' energy: -81.239 flat angles P-C4'-P energy: -66.090 tors. eta vs tors. theta energy: -98.458 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -1191.552857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.552857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.934092 (E_RNA) where: Base-Base interactions energy: -823.213 where: short stacking energy: -360.946 Base-Backbone interact. energy: 0.005 local terms energy: -368.726636 where: bonds (distance) C4'-P energy: -65.762 bonds (distance) P-C4' energy: -59.494 flat angles C4'-P-C4' energy: -84.792 flat angles P-C4'-P energy: -55.041 tors. eta vs tors. theta energy: -103.639 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -1111.354601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.354601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.839294 (E_RNA) where: Base-Base interactions energy: -760.514 where: short stacking energy: -309.146 Base-Backbone interact. energy: -0.959 local terms energy: -350.366443 where: bonds (distance) C4'-P energy: -78.278 bonds (distance) P-C4' energy: -64.337 flat angles C4'-P-C4' energy: -75.928 flat angles P-C4'-P energy: -53.922 tors. eta vs tors. theta energy: -77.900 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -1107.673743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.673743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.591100 (E_RNA) where: Base-Base interactions energy: -768.482 where: short stacking energy: -318.468 Base-Backbone interact. energy: -0.891 local terms energy: -339.217584 where: bonds (distance) C4'-P energy: -60.082 bonds (distance) P-C4' energy: -69.076 flat angles C4'-P-C4' energy: -76.065 flat angles P-C4'-P energy: -45.873 tors. eta vs tors. theta energy: -88.121 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -1084.083872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.083872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.939593 (E_RNA) where: Base-Base interactions energy: -753.483 where: short stacking energy: -307.560 Base-Backbone interact. energy: -0.551 local terms energy: -330.905980 where: bonds (distance) C4'-P energy: -59.381 bonds (distance) P-C4' energy: -67.903 flat angles C4'-P-C4' energy: -72.616 flat angles P-C4'-P energy: -45.033 tors. eta vs tors. theta energy: -85.973 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -1060.853844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.853844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.575859 (E_RNA) where: Base-Base interactions energy: -730.506 where: short stacking energy: -304.737 Base-Backbone interact. energy: -1.428 local terms energy: -331.641647 where: bonds (distance) C4'-P energy: -64.604 bonds (distance) P-C4' energy: -62.339 flat angles C4'-P-C4' energy: -78.287 flat angles P-C4'-P energy: -43.401 tors. eta vs tors. theta energy: -83.010 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -1019.492574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.492574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.150175 (E_RNA) where: Base-Base interactions energy: -711.652 where: short stacking energy: -293.945 Base-Backbone interact. energy: -1.520 local terms energy: -306.978110 where: bonds (distance) C4'-P energy: -56.613 bonds (distance) P-C4' energy: -50.258 flat angles C4'-P-C4' energy: -67.405 flat angles P-C4'-P energy: -61.470 tors. eta vs tors. theta energy: -71.233 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1375.841208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.841208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.159617 (E_RNA) where: Base-Base interactions energy: -939.838 where: short stacking energy: -414.859 Base-Backbone interact. energy: -0.482 local terms energy: -435.839319 where: bonds (distance) C4'-P energy: -83.007 bonds (distance) P-C4' energy: -80.858 flat angles C4'-P-C4' energy: -86.351 flat angles P-C4'-P energy: -56.788 tors. eta vs tors. theta energy: -128.836 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -1306.005010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.005010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.640706 (E_RNA) where: Base-Base interactions energy: -901.398 where: short stacking energy: -413.133 Base-Backbone interact. energy: -1.743 local terms energy: -403.499300 where: bonds (distance) C4'-P energy: -72.694 bonds (distance) P-C4' energy: -79.968 flat angles C4'-P-C4' energy: -78.054 flat angles P-C4'-P energy: -53.879 tors. eta vs tors. theta energy: -118.904 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -1284.774781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.774781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.168298 (E_RNA) where: Base-Base interactions energy: -896.548 where: short stacking energy: -389.467 Base-Backbone interact. energy: -1.104 local terms energy: -387.515594 where: bonds (distance) C4'-P energy: -72.543 bonds (distance) P-C4' energy: -63.606 flat angles C4'-P-C4' energy: -88.227 flat angles P-C4'-P energy: -54.681 tors. eta vs tors. theta energy: -108.459 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -1215.404863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.404863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.839324 (E_RNA) where: Base-Base interactions energy: -849.053 where: short stacking energy: -363.003 Base-Backbone interact. energy: -0.002 local terms energy: -366.784119 where: bonds (distance) C4'-P energy: -70.357 bonds (distance) P-C4' energy: -63.649 flat angles C4'-P-C4' energy: -80.393 flat angles P-C4'-P energy: -50.745 tors. eta vs tors. theta energy: -101.640 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -1173.116591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.116591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.440749 (E_RNA) where: Base-Base interactions energy: -811.173 where: short stacking energy: -359.437 Base-Backbone interact. energy: -0.106 local terms energy: -363.161977 where: bonds (distance) C4'-P energy: -68.520 bonds (distance) P-C4' energy: -65.958 flat angles C4'-P-C4' energy: -77.327 flat angles P-C4'-P energy: -54.085 tors. eta vs tors. theta energy: -97.272 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -1177.822900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.822900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.727530 (E_RNA) where: Base-Base interactions energy: -811.648 where: short stacking energy: -351.796 Base-Backbone interact. energy: 0.659 local terms energy: -368.739034 where: bonds (distance) C4'-P energy: -61.114 bonds (distance) P-C4' energy: -75.267 flat angles C4'-P-C4' energy: -78.560 flat angles P-C4'-P energy: -54.115 tors. eta vs tors. theta energy: -99.683 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -1101.832474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.832474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.846571 (E_RNA) where: Base-Base interactions energy: -760.370 where: short stacking energy: -315.909 Base-Backbone interact. energy: -1.442 local terms energy: -341.035100 where: bonds (distance) C4'-P energy: -66.828 bonds (distance) P-C4' energy: -67.171 flat angles C4'-P-C4' energy: -75.467 flat angles P-C4'-P energy: -46.946 tors. eta vs tors. theta energy: -84.622 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -1064.158551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.158551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.135412 (E_RNA) where: Base-Base interactions energy: -751.798 where: short stacking energy: -311.997 Base-Backbone interact. energy: -1.511 local terms energy: -311.825859 where: bonds (distance) C4'-P energy: -67.910 bonds (distance) P-C4' energy: -47.817 flat angles C4'-P-C4' energy: -70.832 flat angles P-C4'-P energy: -35.541 tors. eta vs tors. theta energy: -89.725 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -1062.004160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.004160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.907920 (E_RNA) where: Base-Base interactions energy: -762.938 where: short stacking energy: -312.251 Base-Backbone interact. energy: 1.212 local terms energy: -302.181883 where: bonds (distance) C4'-P energy: -60.731 bonds (distance) P-C4' energy: -43.077 flat angles C4'-P-C4' energy: -72.531 flat angles P-C4'-P energy: -38.077 tors. eta vs tors. theta energy: -87.765 Dist. restrs. and SS energy: 1.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -1038.905242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.905242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.525418 (E_RNA) where: Base-Base interactions energy: -698.107 where: short stacking energy: -284.116 Base-Backbone interact. energy: -0.589 local terms energy: -341.829673 where: bonds (distance) C4'-P energy: -67.511 bonds (distance) P-C4' energy: -64.651 flat angles C4'-P-C4' energy: -65.922 flat angles P-C4'-P energy: -55.421 tors. eta vs tors. theta energy: -88.325 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1339.514350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.514350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.417165 (E_RNA) where: Base-Base interactions energy: -920.695 where: short stacking energy: -403.915 Base-Backbone interact. energy: -0.381 local terms energy: -419.341086 where: bonds (distance) C4'-P energy: -66.250 bonds (distance) P-C4' energy: -76.918 flat angles C4'-P-C4' energy: -89.903 flat angles P-C4'-P energy: -67.748 tors. eta vs tors. theta energy: -118.523 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -1295.799840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.799840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.099715 (E_RNA) where: Base-Base interactions energy: -895.791 where: short stacking energy: -412.315 Base-Backbone interact. energy: 2.543 local terms energy: -403.852288 where: bonds (distance) C4'-P energy: -71.211 bonds (distance) P-C4' energy: -62.720 flat angles C4'-P-C4' energy: -86.974 flat angles P-C4'-P energy: -62.163 tors. eta vs tors. theta energy: -120.785 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -1289.640619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.640619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.383599 (E_RNA) where: Base-Base interactions energy: -885.532 where: short stacking energy: -393.493 Base-Backbone interact. energy: -0.420 local terms energy: -404.431846 where: bonds (distance) C4'-P energy: -72.157 bonds (distance) P-C4' energy: -73.130 flat angles C4'-P-C4' energy: -83.789 flat angles P-C4'-P energy: -55.676 tors. eta vs tors. theta energy: -119.679 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -1226.478337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.478337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.505309 (E_RNA) where: Base-Base interactions energy: -837.024 where: short stacking energy: -365.587 Base-Backbone interact. energy: -0.237 local terms energy: -390.243856 where: bonds (distance) C4'-P energy: -67.942 bonds (distance) P-C4' energy: -66.396 flat angles C4'-P-C4' energy: -84.219 flat angles P-C4'-P energy: -59.459 tors. eta vs tors. theta energy: -112.227 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -1230.303545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.303545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.972506 (E_RNA) where: Base-Base interactions energy: -839.147 where: short stacking energy: -380.866 Base-Backbone interact. energy: 1.861 local terms energy: -393.685883 where: bonds (distance) C4'-P energy: -70.047 bonds (distance) P-C4' energy: -72.314 flat angles C4'-P-C4' energy: -82.500 flat angles P-C4'-P energy: -61.319 tors. eta vs tors. theta energy: -107.507 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -1150.071462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.071462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.081195 (E_RNA) where: Base-Base interactions energy: -794.527 where: short stacking energy: -340.093 Base-Backbone interact. energy: -0.418 local terms energy: -356.136725 where: bonds (distance) C4'-P energy: -60.577 bonds (distance) P-C4' energy: -67.782 flat angles C4'-P-C4' energy: -73.875 flat angles P-C4'-P energy: -56.238 tors. eta vs tors. theta energy: -97.664 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -1106.736701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.736701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.686684 (E_RNA) where: Base-Base interactions energy: -777.556 where: short stacking energy: -328.185 Base-Backbone interact. energy: -0.591 local terms energy: -329.540079 where: bonds (distance) C4'-P energy: -56.036 bonds (distance) P-C4' energy: -66.152 flat angles C4'-P-C4' energy: -72.425 flat angles P-C4'-P energy: -49.898 tors. eta vs tors. theta energy: -85.029 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -1081.690825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.690825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.948292 (E_RNA) where: Base-Base interactions energy: -765.936 where: short stacking energy: -323.832 Base-Backbone interact. energy: -0.809 local terms energy: -316.203165 where: bonds (distance) C4'-P energy: -58.497 bonds (distance) P-C4' energy: -64.057 flat angles C4'-P-C4' energy: -61.934 flat angles P-C4'-P energy: -41.928 tors. eta vs tors. theta energy: -89.788 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -1058.194388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.194388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.902581 (E_RNA) where: Base-Base interactions energy: -741.575 where: short stacking energy: -308.719 Base-Backbone interact. energy: -0.402 local terms energy: -320.925753 where: bonds (distance) C4'-P energy: -55.945 bonds (distance) P-C4' energy: -58.866 flat angles C4'-P-C4' energy: -78.017 flat angles P-C4'-P energy: -51.747 tors. eta vs tors. theta energy: -76.351 Dist. restrs. and SS energy: 4.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -1024.106804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.106804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.628676 (E_RNA) where: Base-Base interactions energy: -701.337 where: short stacking energy: -283.321 Base-Backbone interact. energy: -0.104 local terms energy: -323.188025 where: bonds (distance) C4'-P energy: -66.509 bonds (distance) P-C4' energy: -58.630 flat angles C4'-P-C4' energy: -68.110 flat angles P-C4'-P energy: -46.881 tors. eta vs tors. theta energy: -83.058 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1355.870339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.870339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.828976 (E_RNA) where: Base-Base interactions energy: -941.494 where: short stacking energy: -411.243 Base-Backbone interact. energy: -1.401 local terms energy: -413.933940 where: bonds (distance) C4'-P energy: -72.076 bonds (distance) P-C4' energy: -69.730 flat angles C4'-P-C4' energy: -91.307 flat angles P-C4'-P energy: -59.164 tors. eta vs tors. theta energy: -121.657 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -1308.077759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.077759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.833113 (E_RNA) where: Base-Base interactions energy: -914.313 where: short stacking energy: -423.465 Base-Backbone interact. energy: 0.881 local terms energy: -395.400445 where: bonds (distance) C4'-P energy: -59.857 bonds (distance) P-C4' energy: -66.151 flat angles C4'-P-C4' energy: -86.872 flat angles P-C4'-P energy: -61.062 tors. eta vs tors. theta energy: -121.458 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -1288.141905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.141905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.587410 (E_RNA) where: Base-Base interactions energy: -906.344 where: short stacking energy: -401.824 Base-Backbone interact. energy: -1.608 local terms energy: -380.635410 where: bonds (distance) C4'-P energy: -62.878 bonds (distance) P-C4' energy: -64.849 flat angles C4'-P-C4' energy: -82.545 flat angles P-C4'-P energy: -56.102 tors. eta vs tors. theta energy: -114.261 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -1223.362384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.362384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.371110 (E_RNA) where: Base-Base interactions energy: -826.906 where: short stacking energy: -359.968 Base-Backbone interact. energy: -0.949 local terms energy: -396.515977 where: bonds (distance) C4'-P energy: -72.100 bonds (distance) P-C4' energy: -77.534 flat angles C4'-P-C4' energy: -82.821 flat angles P-C4'-P energy: -59.838 tors. eta vs tors. theta energy: -104.221 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -1188.120133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.120133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.104878 (E_RNA) where: Base-Base interactions energy: -812.095 where: short stacking energy: -350.671 Base-Backbone interact. energy: 0.286 local terms energy: -377.295485 where: bonds (distance) C4'-P energy: -58.920 bonds (distance) P-C4' energy: -73.167 flat angles C4'-P-C4' energy: -74.614 flat angles P-C4'-P energy: -64.963 tors. eta vs tors. theta energy: -105.632 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -1188.523920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.523920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.817758 (E_RNA) where: Base-Base interactions energy: -832.550 where: short stacking energy: -359.411 Base-Backbone interact. energy: -1.067 local terms energy: -356.201570 where: bonds (distance) C4'-P energy: -64.869 bonds (distance) P-C4' energy: -69.958 flat angles C4'-P-C4' energy: -72.666 flat angles P-C4'-P energy: -52.050 tors. eta vs tors. theta energy: -96.658 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -1093.171603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.171603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.445309 (E_RNA) where: Base-Base interactions energy: -753.219 where: short stacking energy: -316.217 Base-Backbone interact. energy: 5.062 local terms energy: -346.288730 where: bonds (distance) C4'-P energy: -61.816 bonds (distance) P-C4' energy: -75.890 flat angles C4'-P-C4' energy: -79.015 flat angles P-C4'-P energy: -44.217 tors. eta vs tors. theta energy: -85.352 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -1069.422715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.422715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.216634 (E_RNA) where: Base-Base interactions energy: -745.024 where: short stacking energy: -314.222 Base-Backbone interact. energy: 0.558 local terms energy: -325.750651 where: bonds (distance) C4'-P energy: -62.291 bonds (distance) P-C4' energy: -70.842 flat angles C4'-P-C4' energy: -59.581 flat angles P-C4'-P energy: -40.229 tors. eta vs tors. theta energy: -92.808 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -1018.636353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.636353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.145356 (E_RNA) where: Base-Base interactions energy: -703.979 where: short stacking energy: -289.206 Base-Backbone interact. energy: -0.738 local terms energy: -315.428241 where: bonds (distance) C4'-P energy: -64.066 bonds (distance) P-C4' energy: -62.541 flat angles C4'-P-C4' energy: -65.849 flat angles P-C4'-P energy: -49.042 tors. eta vs tors. theta energy: -73.932 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -1024.213093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.213093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.162092 (E_RNA) where: Base-Base interactions energy: -729.060 where: short stacking energy: -298.361 Base-Backbone interact. energy: 2.020 local terms energy: -298.122305 where: bonds (distance) C4'-P energy: -57.303 bonds (distance) P-C4' energy: -42.687 flat angles C4'-P-C4' energy: -68.130 flat angles P-C4'-P energy: -46.446 tors. eta vs tors. theta energy: -83.556 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1369.931665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.931665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.900013 (E_RNA) where: Base-Base interactions energy: -947.350 where: short stacking energy: -428.874 Base-Backbone interact. energy: 0.585 local terms energy: -424.134910 where: bonds (distance) C4'-P energy: -77.236 bonds (distance) P-C4' energy: -73.236 flat angles C4'-P-C4' energy: -86.306 flat angles P-C4'-P energy: -63.576 tors. eta vs tors. theta energy: -123.780 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -1330.016893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.016893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.265935 (E_RNA) where: Base-Base interactions energy: -904.948 where: short stacking energy: -412.567 Base-Backbone interact. energy: 0.465 local terms energy: -426.782866 where: bonds (distance) C4'-P energy: -76.004 bonds (distance) P-C4' energy: -85.427 flat angles C4'-P-C4' energy: -89.263 flat angles P-C4'-P energy: -62.704 tors. eta vs tors. theta energy: -113.386 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -1284.143193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.143193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.582479 (E_RNA) where: Base-Base interactions energy: -887.158 where: short stacking energy: -411.765 Base-Backbone interact. energy: -1.036 local terms energy: -397.388312 where: bonds (distance) C4'-P energy: -58.943 bonds (distance) P-C4' energy: -70.501 flat angles C4'-P-C4' energy: -83.928 flat angles P-C4'-P energy: -63.738 tors. eta vs tors. theta energy: -120.278 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -1244.469726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.469726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.607059 (E_RNA) where: Base-Base interactions energy: -848.625 where: short stacking energy: -361.787 Base-Backbone interact. energy: -2.776 local terms energy: -394.206072 where: bonds (distance) C4'-P energy: -74.828 bonds (distance) P-C4' energy: -71.000 flat angles C4'-P-C4' energy: -83.494 flat angles P-C4'-P energy: -54.052 tors. eta vs tors. theta energy: -110.832 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -1205.356421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.356421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.854979 (E_RNA) where: Base-Base interactions energy: -832.674 where: short stacking energy: -368.802 Base-Backbone interact. energy: -0.313 local terms energy: -373.867945 where: bonds (distance) C4'-P energy: -69.487 bonds (distance) P-C4' energy: -73.143 flat angles C4'-P-C4' energy: -70.011 flat angles P-C4'-P energy: -54.844 tors. eta vs tors. theta energy: -106.382 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -1173.235413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.235413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.284050 (E_RNA) where: Base-Base interactions energy: -816.201 where: short stacking energy: -351.011 Base-Backbone interact. energy: 2.125 local terms energy: -360.208325 where: bonds (distance) C4'-P energy: -64.272 bonds (distance) P-C4' energy: -70.280 flat angles C4'-P-C4' energy: -72.662 flat angles P-C4'-P energy: -50.208 tors. eta vs tors. theta energy: -102.786 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -1112.164570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.164570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.119971 (E_RNA) where: Base-Base interactions energy: -764.683 where: short stacking energy: -320.531 Base-Backbone interact. energy: -0.731 local terms energy: -347.705806 where: bonds (distance) C4'-P energy: -68.071 bonds (distance) P-C4' energy: -64.319 flat angles C4'-P-C4' energy: -78.811 flat angles P-C4'-P energy: -52.492 tors. eta vs tors. theta energy: -84.012 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -1078.537046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.537046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.857648 (E_RNA) where: Base-Base interactions energy: -738.772 where: short stacking energy: -314.768 Base-Backbone interact. energy: -1.192 local terms energy: -339.893924 where: bonds (distance) C4'-P energy: -58.926 bonds (distance) P-C4' energy: -69.172 flat angles C4'-P-C4' energy: -76.259 flat angles P-C4'-P energy: -36.812 tors. eta vs tors. theta energy: -98.725 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -1046.398148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.398148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.767429 (E_RNA) where: Base-Base interactions energy: -727.222 where: short stacking energy: -296.952 Base-Backbone interact. energy: -0.604 local terms energy: -319.940994 where: bonds (distance) C4'-P energy: -66.642 bonds (distance) P-C4' energy: -69.444 flat angles C4'-P-C4' energy: -64.697 flat angles P-C4'-P energy: -49.625 tors. eta vs tors. theta energy: -69.533 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -1033.258597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.258597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.232880 (E_RNA) where: Base-Base interactions energy: -714.706 where: short stacking energy: -288.829 Base-Backbone interact. energy: -1.088 local terms energy: -318.439440 where: bonds (distance) C4'-P energy: -59.649 bonds (distance) P-C4' energy: -51.551 flat angles C4'-P-C4' energy: -80.303 flat angles P-C4'-P energy: -45.578 tors. eta vs tors. theta energy: -81.358 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1367.779003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.779003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.435357 (E_RNA) where: Base-Base interactions energy: -937.169 where: short stacking energy: -391.788 Base-Backbone interact. energy: -1.021 local terms energy: -431.245001 where: bonds (distance) C4'-P energy: -80.899 bonds (distance) P-C4' energy: -82.665 flat angles C4'-P-C4' energy: -87.144 flat angles P-C4'-P energy: -56.493 tors. eta vs tors. theta energy: -124.045 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -1298.323085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.323085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.041005 (E_RNA) where: Base-Base interactions energy: -878.934 where: short stacking energy: -392.166 Base-Backbone interact. energy: -1.623 local terms energy: -418.483545 where: bonds (distance) C4'-P energy: -75.172 bonds (distance) P-C4' energy: -83.747 flat angles C4'-P-C4' energy: -89.052 flat angles P-C4'-P energy: -54.709 tors. eta vs tors. theta energy: -115.803 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -1287.329507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.329507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.172672 (E_RNA) where: Base-Base interactions energy: -889.327 where: short stacking energy: -400.305 Base-Backbone interact. energy: 0.132 local terms energy: -398.977547 where: bonds (distance) C4'-P energy: -70.558 bonds (distance) P-C4' energy: -69.261 flat angles C4'-P-C4' energy: -89.859 flat angles P-C4'-P energy: -51.343 tors. eta vs tors. theta energy: -117.956 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -1250.612212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.612212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.740041 (E_RNA) where: Base-Base interactions energy: -848.164 where: short stacking energy: -370.643 Base-Backbone interact. energy: -1.039 local terms energy: -402.537346 where: bonds (distance) C4'-P energy: -70.969 bonds (distance) P-C4' energy: -69.609 flat angles C4'-P-C4' energy: -86.959 flat angles P-C4'-P energy: -59.387 tors. eta vs tors. theta energy: -115.614 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -1179.578861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.578861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.089479 (E_RNA) where: Base-Base interactions energy: -800.502 where: short stacking energy: -335.261 Base-Backbone interact. energy: -0.727 local terms energy: -378.860417 where: bonds (distance) C4'-P energy: -72.095 bonds (distance) P-C4' energy: -79.255 flat angles C4'-P-C4' energy: -79.404 flat angles P-C4'-P energy: -56.884 tors. eta vs tors. theta energy: -91.221 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -1136.572847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.572847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.331405 (E_RNA) where: Base-Base interactions energy: -794.206 where: short stacking energy: -339.411 Base-Backbone interact. energy: 0.268 local terms energy: -343.393325 where: bonds (distance) C4'-P energy: -61.700 bonds (distance) P-C4' energy: -75.149 flat angles C4'-P-C4' energy: -75.635 flat angles P-C4'-P energy: -39.769 tors. eta vs tors. theta energy: -91.141 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -1115.823957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.823957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.877854 (E_RNA) where: Base-Base interactions energy: -785.763 where: short stacking energy: -334.204 Base-Backbone interact. energy: -0.981 local terms energy: -330.134321 where: bonds (distance) C4'-P energy: -69.006 bonds (distance) P-C4' energy: -60.133 flat angles C4'-P-C4' energy: -70.452 flat angles P-C4'-P energy: -49.664 tors. eta vs tors. theta energy: -80.880 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -1065.561053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.561053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.668673 (E_RNA) where: Base-Base interactions energy: -745.577 where: short stacking energy: -309.011 Base-Backbone interact. energy: 2.165 local terms energy: -324.256811 where: bonds (distance) C4'-P energy: -56.846 bonds (distance) P-C4' energy: -66.781 flat angles C4'-P-C4' energy: -66.475 flat angles P-C4'-P energy: -53.725 tors. eta vs tors. theta energy: -80.430 Dist. restrs. and SS energy: 2.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -1049.573650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.573650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.200464 (E_RNA) where: Base-Base interactions energy: -716.847 where: short stacking energy: -293.200 Base-Backbone interact. energy: 0.048 local terms energy: -333.400713 where: bonds (distance) C4'-P energy: -71.545 bonds (distance) P-C4' energy: -72.713 flat angles C4'-P-C4' energy: -59.722 flat angles P-C4'-P energy: -52.242 tors. eta vs tors. theta energy: -77.177 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -1003.682314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.682314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.850759 (E_RNA) where: Base-Base interactions energy: -702.727 where: short stacking energy: -287.558 Base-Backbone interact. energy: 3.923 local terms energy: -306.046845 where: bonds (distance) C4'-P energy: -61.544 bonds (distance) P-C4' energy: -63.228 flat angles C4'-P-C4' energy: -62.330 flat angles P-C4'-P energy: -36.952 tors. eta vs tors. theta energy: -81.993 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1364.066794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.066794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.311977 (E_RNA) where: Base-Base interactions energy: -936.037 where: short stacking energy: -412.169 Base-Backbone interact. energy: -1.109 local terms energy: -428.165752 where: bonds (distance) C4'-P energy: -70.707 bonds (distance) P-C4' energy: -84.841 flat angles C4'-P-C4' energy: -91.022 flat angles P-C4'-P energy: -64.003 tors. eta vs tors. theta energy: -117.592 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -1299.440001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.440001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.933290 (E_RNA) where: Base-Base interactions energy: -893.368 where: short stacking energy: -394.054 Base-Backbone interact. energy: -0.567 local terms energy: -406.998232 where: bonds (distance) C4'-P energy: -69.544 bonds (distance) P-C4' energy: -68.787 flat angles C4'-P-C4' energy: -83.028 flat angles P-C4'-P energy: -63.657 tors. eta vs tors. theta energy: -121.982 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -1333.711730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.711730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.203019 (E_RNA) where: Base-Base interactions energy: -908.085 where: short stacking energy: -415.920 Base-Backbone interact. energy: -1.727 local terms energy: -424.390469 where: bonds (distance) C4'-P energy: -71.503 bonds (distance) P-C4' energy: -70.672 flat angles C4'-P-C4' energy: -90.698 flat angles P-C4'-P energy: -65.786 tors. eta vs tors. theta energy: -125.732 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -1237.698954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.698954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.241291 (E_RNA) where: Base-Base interactions energy: -852.742 where: short stacking energy: -384.073 Base-Backbone interact. energy: -1.345 local terms energy: -384.154145 where: bonds (distance) C4'-P energy: -69.960 bonds (distance) P-C4' energy: -59.059 flat angles C4'-P-C4' energy: -84.818 flat angles P-C4'-P energy: -61.684 tors. eta vs tors. theta energy: -108.632 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -1184.135056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.135056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.365188 (E_RNA) where: Base-Base interactions energy: -806.110 where: short stacking energy: -345.386 Base-Backbone interact. energy: -0.097 local terms energy: -379.158400 where: bonds (distance) C4'-P energy: -60.816 bonds (distance) P-C4' energy: -70.877 flat angles C4'-P-C4' energy: -90.562 flat angles P-C4'-P energy: -54.970 tors. eta vs tors. theta energy: -101.933 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -1152.858055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.858055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.991427 (E_RNA) where: Base-Base interactions energy: -783.258 where: short stacking energy: -321.470 Base-Backbone interact. energy: -1.188 local terms energy: -369.545066 where: bonds (distance) C4'-P energy: -75.311 bonds (distance) P-C4' energy: -73.071 flat angles C4'-P-C4' energy: -80.511 flat angles P-C4'-P energy: -51.412 tors. eta vs tors. theta energy: -89.240 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -1120.612896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.612896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.737371 (E_RNA) where: Base-Base interactions energy: -767.415 where: short stacking energy: -327.449 Base-Backbone interact. energy: -1.253 local terms energy: -353.068848 where: bonds (distance) C4'-P energy: -57.284 bonds (distance) P-C4' energy: -68.273 flat angles C4'-P-C4' energy: -80.666 flat angles P-C4'-P energy: -57.385 tors. eta vs tors. theta energy: -89.461 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -1064.706489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.706489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.928612 (E_RNA) where: Base-Base interactions energy: -733.250 where: short stacking energy: -311.958 Base-Backbone interact. energy: 3.229 local terms energy: -336.907356 where: bonds (distance) C4'-P energy: -63.434 bonds (distance) P-C4' energy: -55.138 flat angles C4'-P-C4' energy: -66.277 flat angles P-C4'-P energy: -65.439 tors. eta vs tors. theta energy: -86.620 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -1050.962036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.962036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.588324 (E_RNA) where: Base-Base interactions energy: -744.569 where: short stacking energy: -328.752 Base-Backbone interact. energy: -1.184 local terms energy: -305.835610 where: bonds (distance) C4'-P energy: -60.648 bonds (distance) P-C4' energy: -42.328 flat angles C4'-P-C4' energy: -61.400 flat angles P-C4'-P energy: -49.340 tors. eta vs tors. theta energy: -92.120 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -995.557882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.557882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.622598 (E_RNA) where: Base-Base interactions energy: -691.283 where: short stacking energy: -284.861 Base-Backbone interact. energy: -1.413 local terms energy: -306.926813 where: bonds (distance) C4'-P energy: -69.112 bonds (distance) P-C4' energy: -59.827 flat angles C4'-P-C4' energy: -52.632 flat angles P-C4'-P energy: -46.941 tors. eta vs tors. theta energy: -78.415 Dist. restrs. and SS energy: 4.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1357.530117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.530117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.117052 (E_RNA) where: Base-Base interactions energy: -940.868 where: short stacking energy: -416.986 Base-Backbone interact. energy: -1.023 local terms energy: -416.226540 where: bonds (distance) C4'-P energy: -73.248 bonds (distance) P-C4' energy: -72.966 flat angles C4'-P-C4' energy: -86.781 flat angles P-C4'-P energy: -65.029 tors. eta vs tors. theta energy: -118.203 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -1318.336094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.336094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.201263 (E_RNA) where: Base-Base interactions energy: -899.953 where: short stacking energy: -418.095 Base-Backbone interact. energy: -0.952 local terms energy: -419.296291 where: bonds (distance) C4'-P energy: -78.015 bonds (distance) P-C4' energy: -71.994 flat angles C4'-P-C4' energy: -88.852 flat angles P-C4'-P energy: -57.597 tors. eta vs tors. theta energy: -122.839 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -1303.488039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.488039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.804725 (E_RNA) where: Base-Base interactions energy: -900.368 where: short stacking energy: -376.702 Base-Backbone interact. energy: -2.694 local terms energy: -400.742479 where: bonds (distance) C4'-P energy: -71.748 bonds (distance) P-C4' energy: -77.233 flat angles C4'-P-C4' energy: -81.231 flat angles P-C4'-P energy: -56.426 tors. eta vs tors. theta energy: -114.106 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -1216.937390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.937390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.304672 (E_RNA) where: Base-Base interactions energy: -835.446 where: short stacking energy: -357.894 Base-Backbone interact. energy: -0.426 local terms energy: -381.432967 where: bonds (distance) C4'-P energy: -68.525 bonds (distance) P-C4' energy: -79.687 flat angles C4'-P-C4' energy: -79.515 flat angles P-C4'-P energy: -57.040 tors. eta vs tors. theta energy: -96.665 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -1178.104808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.104808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.167876 (E_RNA) where: Base-Base interactions energy: -823.711 where: short stacking energy: -361.988 Base-Backbone interact. energy: -1.698 local terms energy: -353.758726 where: bonds (distance) C4'-P energy: -59.978 bonds (distance) P-C4' energy: -61.926 flat angles C4'-P-C4' energy: -76.383 flat angles P-C4'-P energy: -59.412 tors. eta vs tors. theta energy: -96.060 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -1141.993449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.993449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.322014 (E_RNA) where: Base-Base interactions energy: -790.631 where: short stacking energy: -339.590 Base-Backbone interact. energy: -0.499 local terms energy: -351.191661 where: bonds (distance) C4'-P energy: -62.952 bonds (distance) P-C4' energy: -74.311 flat angles C4'-P-C4' energy: -76.811 flat angles P-C4'-P energy: -47.913 tors. eta vs tors. theta energy: -89.204 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -1106.270657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.270657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.431168 (E_RNA) where: Base-Base interactions energy: -741.160 where: short stacking energy: -304.623 Base-Backbone interact. energy: -0.882 local terms energy: -365.389181 where: bonds (distance) C4'-P energy: -77.121 bonds (distance) P-C4' energy: -72.003 flat angles C4'-P-C4' energy: -81.577 flat angles P-C4'-P energy: -55.574 tors. eta vs tors. theta energy: -79.114 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -1088.916521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.916521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.879484 (E_RNA) where: Base-Base interactions energy: -749.362 where: short stacking energy: -326.054 Base-Backbone interact. energy: 1.133 local terms energy: -341.650903 where: bonds (distance) C4'-P energy: -64.052 bonds (distance) P-C4' energy: -68.632 flat angles C4'-P-C4' energy: -75.073 flat angles P-C4'-P energy: -49.453 tors. eta vs tors. theta energy: -84.441 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -1028.789959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.789959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.202610 (E_RNA) where: Base-Base interactions energy: -725.391 where: short stacking energy: -293.837 Base-Backbone interact. energy: 2.565 local terms energy: -306.377036 where: bonds (distance) C4'-P energy: -58.008 bonds (distance) P-C4' energy: -58.762 flat angles C4'-P-C4' energy: -71.320 flat angles P-C4'-P energy: -50.487 tors. eta vs tors. theta energy: -67.800 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -976.845313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.845313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.121431 (E_RNA) where: Base-Base interactions energy: -677.559 where: short stacking energy: -284.264 Base-Backbone interact. energy: -0.282 local terms energy: -302.280416 where: bonds (distance) C4'-P energy: -49.957 bonds (distance) P-C4' energy: -57.088 flat angles C4'-P-C4' energy: -75.612 flat angles P-C4'-P energy: -46.113 tors. eta vs tors. theta energy: -73.511 Dist. restrs. and SS energy: 3.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1353.454042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.454042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.026583 (E_RNA) where: Base-Base interactions energy: -928.006 where: short stacking energy: -410.955 Base-Backbone interact. energy: -1.339 local terms energy: -424.680863 where: bonds (distance) C4'-P energy: -79.418 bonds (distance) P-C4' energy: -74.366 flat angles C4'-P-C4' energy: -90.445 flat angles P-C4'-P energy: -60.963 tors. eta vs tors. theta energy: -119.489 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -1285.713102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.713102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.287187 (E_RNA) where: Base-Base interactions energy: -882.701 where: short stacking energy: -387.548 Base-Backbone interact. energy: -1.013 local terms energy: -402.573293 where: bonds (distance) C4'-P energy: -68.860 bonds (distance) P-C4' energy: -76.690 flat angles C4'-P-C4' energy: -87.705 flat angles P-C4'-P energy: -62.237 tors. eta vs tors. theta energy: -107.081 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -1248.045283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.045283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.644547 (E_RNA) where: Base-Base interactions energy: -867.992 where: short stacking energy: -383.624 Base-Backbone interact. energy: -0.382 local terms energy: -380.270989 where: bonds (distance) C4'-P energy: -59.730 bonds (distance) P-C4' energy: -64.649 flat angles C4'-P-C4' energy: -80.553 flat angles P-C4'-P energy: -61.579 tors. eta vs tors. theta energy: -113.760 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -1229.258507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.258507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.717755 (E_RNA) where: Base-Base interactions energy: -835.768 where: short stacking energy: -361.356 Base-Backbone interact. energy: -1.430 local terms energy: -392.519820 where: bonds (distance) C4'-P energy: -70.544 bonds (distance) P-C4' energy: -70.743 flat angles C4'-P-C4' energy: -82.371 flat angles P-C4'-P energy: -61.116 tors. eta vs tors. theta energy: -107.746 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -1172.465537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.465537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.108952 (E_RNA) where: Base-Base interactions energy: -811.971 where: short stacking energy: -354.884 Base-Backbone interact. energy: -0.385 local terms energy: -361.752644 where: bonds (distance) C4'-P energy: -57.367 bonds (distance) P-C4' energy: -75.224 flat angles C4'-P-C4' energy: -76.861 flat angles P-C4'-P energy: -53.715 tors. eta vs tors. theta energy: -98.586 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -1140.152622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.152622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.058821 (E_RNA) where: Base-Base interactions energy: -780.699 where: short stacking energy: -343.175 Base-Backbone interact. energy: -0.627 local terms energy: -359.733060 where: bonds (distance) C4'-P energy: -62.356 bonds (distance) P-C4' energy: -70.707 flat angles C4'-P-C4' energy: -76.400 flat angles P-C4'-P energy: -57.551 tors. eta vs tors. theta energy: -92.719 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -1086.844511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.844511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.745464 (E_RNA) where: Base-Base interactions energy: -764.468 where: short stacking energy: -326.078 Base-Backbone interact. energy: 0.623 local terms energy: -323.899847 where: bonds (distance) C4'-P energy: -56.523 bonds (distance) P-C4' energy: -55.788 flat angles C4'-P-C4' energy: -85.319 flat angles P-C4'-P energy: -44.790 tors. eta vs tors. theta energy: -81.480 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -1069.119386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.119386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.736075 (E_RNA) where: Base-Base interactions energy: -732.959 where: short stacking energy: -303.058 Base-Backbone interact. energy: 0.213 local terms energy: -336.990634 where: bonds (distance) C4'-P energy: -62.473 bonds (distance) P-C4' energy: -59.402 flat angles C4'-P-C4' energy: -80.704 flat angles P-C4'-P energy: -56.431 tors. eta vs tors. theta energy: -77.980 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. 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: -1067.117680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.117680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.658007 (E_RNA) where: Base-Base interactions energy: -769.300 where: short stacking energy: -331.536 Base-Backbone interact. energy: 5.358 local terms energy: -304.715406 where: bonds (distance) C4'-P energy: -43.006 bonds (distance) P-C4' energy: -52.481 flat angles C4'-P-C4' energy: -78.040 flat angles P-C4'-P energy: -40.704 tors. eta vs tors. theta energy: -90.484 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -1001.275912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.275912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.858202 (E_RNA) where: Base-Base interactions energy: -693.227 where: short stacking energy: -291.127 Base-Backbone interact. energy: -1.178 local terms energy: -309.452885 where: bonds (distance) C4'-P energy: -62.635 bonds (distance) P-C4' energy: -62.929 flat angles C4'-P-C4' energy: -66.221 flat angles P-C4'-P energy: -40.689 tors. eta vs tors. theta energy: -76.979 Dist. restrs. and SS energy: 2.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1360.910900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.910900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.185969 (E_RNA) where: Base-Base interactions energy: -935.316 where: short stacking energy: -418.782 Base-Backbone interact. energy: -0.614 local terms energy: -426.255852 where: bonds (distance) C4'-P energy: -83.292 bonds (distance) P-C4' energy: -71.915 flat angles C4'-P-C4' energy: -89.655 flat angles P-C4'-P energy: -64.447 tors. eta vs tors. theta energy: -116.947 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -1313.000794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.000794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.645966 (E_RNA) where: Base-Base interactions energy: -912.604 where: short stacking energy: -410.668 Base-Backbone interact. energy: -1.526 local terms energy: -399.516564 where: bonds (distance) C4'-P energy: -66.790 bonds (distance) P-C4' energy: -75.040 flat angles C4'-P-C4' energy: -79.801 flat angles P-C4'-P energy: -63.415 tors. eta vs tors. theta energy: -114.471 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -1271.293854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.293854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.855662 (E_RNA) where: Base-Base interactions energy: -881.939 where: short stacking energy: -386.816 Base-Backbone interact. energy: -0.452 local terms energy: -389.464670 where: bonds (distance) C4'-P energy: -61.437 bonds (distance) P-C4' energy: -80.241 flat angles C4'-P-C4' energy: -83.105 flat angles P-C4'-P energy: -54.283 tors. eta vs tors. theta energy: -110.398 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -1238.366794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.366794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.322869 (E_RNA) where: Base-Base interactions energy: -863.662 where: short stacking energy: -369.210 Base-Backbone interact. energy: -0.261 local terms energy: -375.399271 where: bonds (distance) C4'-P energy: -58.768 bonds (distance) P-C4' energy: -69.988 flat angles C4'-P-C4' energy: -86.831 flat angles P-C4'-P energy: -51.354 tors. eta vs tors. theta energy: -108.457 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -1165.802273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.802273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.608108 (E_RNA) where: Base-Base interactions energy: -797.885 where: short stacking energy: -345.615 Base-Backbone interact. energy: -0.803 local terms energy: -368.919687 where: bonds (distance) C4'-P energy: -67.022 bonds (distance) P-C4' energy: -79.281 flat angles C4'-P-C4' energy: -72.187 flat angles P-C4'-P energy: -51.980 tors. eta vs tors. theta energy: -98.450 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -1122.022161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.022161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.849698 (E_RNA) where: Base-Base interactions energy: -751.158 where: short stacking energy: -328.959 Base-Backbone interact. energy: -0.608 local terms energy: -371.084306 where: bonds (distance) C4'-P energy: -72.502 bonds (distance) P-C4' energy: -60.406 flat angles C4'-P-C4' energy: -82.994 flat angles P-C4'-P energy: -54.474 tors. eta vs tors. theta energy: -100.709 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -1093.992180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.992180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.970338 (E_RNA) where: Base-Base interactions energy: -750.572 where: short stacking energy: -324.882 Base-Backbone interact. energy: -1.604 local terms energy: -342.794950 where: bonds (distance) C4'-P energy: -71.705 bonds (distance) P-C4' energy: -58.145 flat angles C4'-P-C4' energy: -69.854 flat angles P-C4'-P energy: -55.192 tors. eta vs tors. theta energy: -87.900 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -1074.537007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.537007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.676337 (E_RNA) where: Base-Base interactions energy: -764.563 where: short stacking energy: -308.369 Base-Backbone interact. energy: -1.777 local terms energy: -309.336774 where: bonds (distance) C4'-P energy: -55.174 bonds (distance) P-C4' energy: -63.315 flat angles C4'-P-C4' energy: -70.150 flat angles P-C4'-P energy: -42.391 tors. eta vs tors. theta energy: -78.307 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -1054.109367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.109367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.243320 (E_RNA) where: Base-Base interactions energy: -722.151 where: short stacking energy: -307.587 Base-Backbone interact. energy: 0.550 local terms energy: -333.642694 where: bonds (distance) C4'-P energy: -56.680 bonds (distance) P-C4' energy: -61.909 flat angles C4'-P-C4' energy: -81.734 flat angles P-C4'-P energy: -53.526 tors. eta vs tors. theta energy: -79.794 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -1031.425465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.425465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.204002 (E_RNA) where: Base-Base interactions energy: -729.188 where: short stacking energy: -294.539 Base-Backbone interact. energy: 1.300 local terms energy: -304.315274 where: bonds (distance) C4'-P energy: -59.419 bonds (distance) P-C4' energy: -66.675 flat angles C4'-P-C4' energy: -70.021 flat angles P-C4'-P energy: -38.835 tors. eta vs tors. theta energy: -69.366 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1356.096392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.096392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.507111 (E_RNA) where: Base-Base interactions energy: -944.796 where: short stacking energy: -395.504 Base-Backbone interact. energy: -1.189 local terms energy: -410.522211 where: bonds (distance) C4'-P energy: -69.848 bonds (distance) P-C4' energy: -74.176 flat angles C4'-P-C4' energy: -81.718 flat angles P-C4'-P energy: -66.307 tors. eta vs tors. theta energy: -118.473 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. 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: -1334.375865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.375865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.551521 (E_RNA) where: Base-Base interactions energy: -904.874 where: short stacking energy: -402.278 Base-Backbone interact. energy: -1.872 local terms energy: -427.805280 where: bonds (distance) C4'-P energy: -77.409 bonds (distance) P-C4' energy: -74.761 flat angles C4'-P-C4' energy: -87.154 flat angles P-C4'-P energy: -58.891 tors. eta vs tors. theta energy: -129.591 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -1277.869529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.869529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.738254 (E_RNA) where: Base-Base interactions energy: -884.111 where: short stacking energy: -384.958 Base-Backbone interact. energy: -0.021 local terms energy: -394.605993 where: bonds (distance) C4'-P energy: -66.209 bonds (distance) P-C4' energy: -68.562 flat angles C4'-P-C4' energy: -88.838 flat angles P-C4'-P energy: -62.372 tors. eta vs tors. theta energy: -108.625 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -1240.533029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.533029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.912428 (E_RNA) where: Base-Base interactions energy: -859.006 where: short stacking energy: -392.679 Base-Backbone interact. energy: 0.306 local terms energy: -382.212503 where: bonds (distance) C4'-P energy: -61.852 bonds (distance) P-C4' energy: -79.107 flat angles C4'-P-C4' energy: -79.583 flat angles P-C4'-P energy: -46.547 tors. eta vs tors. theta energy: -115.124 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -1182.096973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.096973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.328159 (E_RNA) where: Base-Base interactions energy: -802.008 where: short stacking energy: -347.759 Base-Backbone interact. energy: -0.018 local terms energy: -381.301896 where: bonds (distance) C4'-P energy: -75.426 bonds (distance) P-C4' energy: -69.843 flat angles C4'-P-C4' energy: -85.190 flat angles P-C4'-P energy: -47.102 tors. eta vs tors. theta energy: -103.741 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -1155.067541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.067541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.791955 (E_RNA) where: Base-Base interactions energy: -792.793 where: short stacking energy: -346.577 Base-Backbone interact. energy: 1.123 local terms energy: -364.122411 where: bonds (distance) C4'-P energy: -62.930 bonds (distance) P-C4' energy: -72.518 flat angles C4'-P-C4' energy: -74.205 flat angles P-C4'-P energy: -57.593 tors. eta vs tors. theta energy: -96.876 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -1100.263565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.263565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.834336 (E_RNA) where: Base-Base interactions energy: -759.644 where: short stacking energy: -332.626 Base-Backbone interact. energy: -0.807 local terms energy: -341.383315 where: bonds (distance) C4'-P energy: -77.434 bonds (distance) P-C4' energy: -64.660 flat angles C4'-P-C4' energy: -76.326 flat angles P-C4'-P energy: -29.393 tors. eta vs tors. theta energy: -93.569 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -1069.172599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.172599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.707757 (E_RNA) where: Base-Base interactions energy: -727.078 where: short stacking energy: -297.854 Base-Backbone interact. energy: -0.429 local terms energy: -342.200393 where: bonds (distance) C4'-P energy: -67.647 bonds (distance) P-C4' energy: -77.992 flat angles C4'-P-C4' energy: -66.532 flat angles P-C4'-P energy: -47.146 tors. eta vs tors. theta energy: -82.884 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -1066.439588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.439588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.589013 (E_RNA) where: Base-Base interactions energy: -737.301 where: short stacking energy: -317.960 Base-Backbone interact. energy: -0.992 local terms energy: -329.296130 where: bonds (distance) C4'-P energy: -62.083 bonds (distance) P-C4' energy: -63.166 flat angles C4'-P-C4' energy: -72.278 flat angles P-C4'-P energy: -49.397 tors. eta vs tors. theta energy: -82.373 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -1046.731985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.731985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.568919 (E_RNA) where: Base-Base interactions energy: -722.370 where: short stacking energy: -297.327 Base-Backbone interact. energy: -0.784 local terms energy: -324.415074 where: bonds (distance) C4'-P energy: -56.036 bonds (distance) P-C4' energy: -63.739 flat angles C4'-P-C4' energy: -73.794 flat angles P-C4'-P energy: -45.296 tors. eta vs tors. theta energy: -85.550 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1378.204720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.204720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.279179 (E_RNA) where: Base-Base interactions energy: -958.003 where: short stacking energy: -419.967 Base-Backbone interact. energy: -1.039 local terms energy: -420.236864 where: bonds (distance) C4'-P energy: -73.699 bonds (distance) P-C4' energy: -73.721 flat angles C4'-P-C4' energy: -82.751 flat angles P-C4'-P energy: -68.539 tors. eta vs tors. theta energy: -121.528 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -1282.118715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.118715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.856088 (E_RNA) where: Base-Base interactions energy: -879.290 where: short stacking energy: -367.333 Base-Backbone interact. energy: -1.168 local terms energy: -402.397476 where: bonds (distance) C4'-P energy: -77.868 bonds (distance) P-C4' energy: -73.746 flat angles C4'-P-C4' energy: -82.642 flat angles P-C4'-P energy: -57.596 tors. eta vs tors. theta energy: -110.544 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -1301.750984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.750984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.606817 (E_RNA) where: Base-Base interactions energy: -917.150 where: short stacking energy: -400.381 Base-Backbone interact. energy: -2.656 local terms energy: -382.800416 where: bonds (distance) C4'-P energy: -62.542 bonds (distance) P-C4' energy: -57.466 flat angles C4'-P-C4' energy: -89.018 flat angles P-C4'-P energy: -56.562 tors. eta vs tors. theta energy: -117.213 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -1213.461112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.461112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.005789 (E_RNA) where: Base-Base interactions energy: -831.226 where: short stacking energy: -368.852 Base-Backbone interact. energy: -0.554 local terms energy: -382.226025 where: bonds (distance) C4'-P energy: -69.644 bonds (distance) P-C4' energy: -65.526 flat angles C4'-P-C4' energy: -72.009 flat angles P-C4'-P energy: -64.908 tors. eta vs tors. theta energy: -110.139 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -1207.667655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.667655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.197583 (E_RNA) where: Base-Base interactions energy: -823.794 where: short stacking energy: -348.318 Base-Backbone interact. energy: -1.016 local terms energy: -384.387526 where: bonds (distance) C4'-P energy: -67.696 bonds (distance) P-C4' energy: -73.450 flat angles C4'-P-C4' energy: -78.314 flat angles P-C4'-P energy: -55.222 tors. eta vs tors. theta energy: -109.705 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -1120.784171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.784171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.129499 (E_RNA) where: Base-Base interactions energy: -766.857 where: short stacking energy: -330.957 Base-Backbone interact. energy: -1.419 local terms energy: -353.853669 where: bonds (distance) C4'-P energy: -66.402 bonds (distance) P-C4' energy: -66.292 flat angles C4'-P-C4' energy: -81.154 flat angles P-C4'-P energy: -49.363 tors. eta vs tors. theta energy: -90.643 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -1084.818512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.818512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.769151 (E_RNA) where: Base-Base interactions energy: -758.333 where: short stacking energy: -318.223 Base-Backbone interact. energy: -2.176 local terms energy: -325.260099 where: bonds (distance) C4'-P energy: -64.365 bonds (distance) P-C4' energy: -56.583 flat angles C4'-P-C4' energy: -71.245 flat angles P-C4'-P energy: -48.615 tors. eta vs tors. theta energy: -84.451 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -1089.661943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.661943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.859845 (E_RNA) where: Base-Base interactions energy: -743.134 where: short stacking energy: -315.715 Base-Backbone interact. energy: 0.577 local terms energy: -348.302316 where: bonds (distance) C4'-P energy: -64.733 bonds (distance) P-C4' energy: -73.854 flat angles C4'-P-C4' energy: -80.386 flat angles P-C4'-P energy: -42.650 tors. eta vs tors. theta energy: -86.679 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -1027.829255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.829255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.336458 (E_RNA) where: Base-Base interactions energy: -711.814 where: short stacking energy: -290.794 Base-Backbone interact. energy: -1.297 local terms energy: -316.225821 where: bonds (distance) C4'-P energy: -65.555 bonds (distance) P-C4' energy: -64.640 flat angles C4'-P-C4' energy: -64.189 flat angles P-C4'-P energy: -41.106 tors. eta vs tors. theta energy: -80.736 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -1025.704435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.704435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.903040 (E_RNA) where: Base-Base interactions energy: -718.339 where: short stacking energy: -298.673 Base-Backbone interact. energy: -0.827 local terms energy: -307.737338 where: bonds (distance) C4'-P energy: -56.573 bonds (distance) P-C4' energy: -47.958 flat angles C4'-P-C4' energy: -79.583 flat angles P-C4'-P energy: -39.510 tors. eta vs tors. theta energy: -84.113 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1369.789043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.789043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.347771 (E_RNA) where: Base-Base interactions energy: -933.772 where: short stacking energy: -413.194 Base-Backbone interact. energy: -1.255 local terms energy: -435.320390 where: bonds (distance) C4'-P energy: -80.927 bonds (distance) P-C4' energy: -86.484 flat angles C4'-P-C4' energy: -81.839 flat angles P-C4'-P energy: -61.751 tors. eta vs tors. theta energy: -124.319 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -1325.411169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.411169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.853443 (E_RNA) where: Base-Base interactions energy: -903.400 where: short stacking energy: -401.396 Base-Backbone interact. energy: -1.273 local terms energy: -421.180099 where: bonds (distance) C4'-P energy: -77.488 bonds (distance) P-C4' energy: -76.455 flat angles C4'-P-C4' energy: -86.899 flat angles P-C4'-P energy: -61.567 tors. eta vs tors. theta energy: -118.772 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -1295.714728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.714728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.294766 (E_RNA) where: Base-Base interactions energy: -895.246 where: short stacking energy: -407.435 Base-Backbone interact. energy: -1.912 local terms energy: -399.136941 where: bonds (distance) C4'-P energy: -75.219 bonds (distance) P-C4' energy: -74.266 flat angles C4'-P-C4' energy: -75.840 flat angles P-C4'-P energy: -62.782 tors. eta vs tors. theta energy: -111.030 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -1232.515486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.515486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.240765 (E_RNA) where: Base-Base interactions energy: -842.747 where: short stacking energy: -376.632 Base-Backbone interact. energy: -0.167 local terms energy: -390.326404 where: bonds (distance) C4'-P energy: -75.875 bonds (distance) P-C4' energy: -70.224 flat angles C4'-P-C4' energy: -81.890 flat angles P-C4'-P energy: -54.595 tors. eta vs tors. theta energy: -107.742 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -1197.659367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.659367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.412906 (E_RNA) where: Base-Base interactions energy: -834.840 where: short stacking energy: -356.874 Base-Backbone interact. energy: -1.471 local terms energy: -362.101762 where: bonds (distance) C4'-P energy: -62.828 bonds (distance) P-C4' energy: -65.060 flat angles C4'-P-C4' energy: -69.460 flat angles P-C4'-P energy: -59.230 tors. eta vs tors. theta energy: -105.524 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -1131.187029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.187029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.650559 (E_RNA) where: Base-Base interactions energy: -772.778 where: short stacking energy: -330.775 Base-Backbone interact. energy: -2.034 local terms energy: -356.838928 where: bonds (distance) C4'-P energy: -64.743 bonds (distance) P-C4' energy: -66.442 flat angles C4'-P-C4' energy: -85.067 flat angles P-C4'-P energy: -51.780 tors. eta vs tors. theta energy: -88.807 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -1090.816768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.816768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.288510 (E_RNA) where: Base-Base interactions energy: -745.459 where: short stacking energy: -297.209 Base-Backbone interact. energy: 0.702 local terms energy: -346.530713 where: bonds (distance) C4'-P energy: -75.261 bonds (distance) P-C4' energy: -72.407 flat angles C4'-P-C4' energy: -71.286 flat angles P-C4'-P energy: -48.847 tors. eta vs tors. theta energy: -78.729 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -1060.728833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.728833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.386907 (E_RNA) where: Base-Base interactions energy: -746.865 where: short stacking energy: -324.286 Base-Backbone interact. energy: -0.037 local terms energy: -315.485731 where: bonds (distance) C4'-P energy: -59.311 bonds (distance) P-C4' energy: -57.701 flat angles C4'-P-C4' energy: -62.981 flat angles P-C4'-P energy: -49.300 tors. eta vs tors. theta energy: -86.192 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -1027.423305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.423305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.162017 (E_RNA) where: Base-Base interactions energy: -723.372 where: short stacking energy: -305.989 Base-Backbone interact. energy: -0.888 local terms energy: -303.902189 where: bonds (distance) C4'-P energy: -53.727 bonds (distance) P-C4' energy: -51.120 flat angles C4'-P-C4' energy: -78.717 flat angles P-C4'-P energy: -45.226 tors. eta vs tors. theta energy: -75.112 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -1037.633595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.633595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.707863 (E_RNA) where: Base-Base interactions energy: -733.069 where: short stacking energy: -305.994 Base-Backbone interact. energy: -0.935 local terms energy: -304.703937 where: bonds (distance) C4'-P energy: -70.643 bonds (distance) P-C4' energy: -59.907 flat angles C4'-P-C4' energy: -59.723 flat angles P-C4'-P energy: -46.198 tors. eta vs tors. theta energy: -68.232 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1345.223937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.223937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.106557 (E_RNA) where: Base-Base interactions energy: -913.381 where: short stacking energy: -430.097 Base-Backbone interact. energy: -1.226 local terms energy: -431.499450 where: bonds (distance) C4'-P energy: -79.870 bonds (distance) P-C4' energy: -79.760 flat angles C4'-P-C4' energy: -82.480 flat angles P-C4'-P energy: -64.759 tors. eta vs tors. theta energy: -124.632 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -1336.063097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.063097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.649888 (E_RNA) where: Base-Base interactions energy: -916.422 where: short stacking energy: -413.029 Base-Backbone interact. energy: -0.164 local terms energy: -420.063443 where: bonds (distance) C4'-P energy: -71.525 bonds (distance) P-C4' energy: -81.068 flat angles C4'-P-C4' energy: -79.204 flat angles P-C4'-P energy: -64.250 tors. eta vs tors. theta energy: -124.016 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -1282.340164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.340164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.830145 (E_RNA) where: Base-Base interactions energy: -892.079 where: short stacking energy: -391.766 Base-Backbone interact. energy: -1.065 local terms energy: -390.685471 where: bonds (distance) C4'-P energy: -61.604 bonds (distance) P-C4' energy: -66.505 flat angles C4'-P-C4' energy: -86.907 flat angles P-C4'-P energy: -54.733 tors. eta vs tors. theta energy: -120.937 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -1200.896096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.896096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.755112 (E_RNA) where: Base-Base interactions energy: -836.407 where: short stacking energy: -350.853 Base-Backbone interact. energy: 0.718 local terms energy: -366.066070 where: bonds (distance) C4'-P energy: -63.897 bonds (distance) P-C4' energy: -68.769 flat angles C4'-P-C4' energy: -86.734 flat angles P-C4'-P energy: -52.537 tors. eta vs tors. theta energy: -94.129 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -1183.404711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.404711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.178407 (E_RNA) where: Base-Base interactions energy: -830.346 where: short stacking energy: -358.113 Base-Backbone interact. energy: -1.144 local terms energy: -352.688939 where: bonds (distance) C4'-P energy: -65.331 bonds (distance) P-C4' energy: -61.088 flat angles C4'-P-C4' energy: -81.659 flat angles P-C4'-P energy: -45.393 tors. eta vs tors. theta energy: -99.217 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -1126.141661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.141661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.430296 (E_RNA) where: Base-Base interactions energy: -795.021 where: short stacking energy: -340.852 Base-Backbone interact. energy: -0.484 local terms energy: -330.925131 where: bonds (distance) C4'-P energy: -52.071 bonds (distance) P-C4' energy: -61.025 flat angles C4'-P-C4' energy: -82.892 flat angles P-C4'-P energy: -41.488 tors. eta vs tors. theta energy: -93.449 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -1097.851163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.851163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.435216 (E_RNA) where: Base-Base interactions energy: -760.473 where: short stacking energy: -327.280 Base-Backbone interact. energy: -0.160 local terms energy: -337.802641 where: bonds (distance) C4'-P energy: -60.443 bonds (distance) P-C4' energy: -70.194 flat angles C4'-P-C4' energy: -74.598 flat angles P-C4'-P energy: -53.942 tors. eta vs tors. theta energy: -78.625 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -1083.374295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.374295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.649650 (E_RNA) where: Base-Base interactions energy: -743.840 where: short stacking energy: -321.480 Base-Backbone interact. energy: 0.053 local terms energy: -340.862856 where: bonds (distance) C4'-P energy: -75.839 bonds (distance) P-C4' energy: -60.598 flat angles C4'-P-C4' energy: -69.131 flat angles P-C4'-P energy: -50.236 tors. eta vs tors. theta energy: -85.059 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -1067.263491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.263491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.478830 (E_RNA) where: Base-Base interactions energy: -747.042 where: short stacking energy: -308.009 Base-Backbone interact. energy: -1.394 local terms energy: -321.043217 where: bonds (distance) C4'-P energy: -63.208 bonds (distance) P-C4' energy: -56.950 flat angles C4'-P-C4' energy: -77.806 flat angles P-C4'-P energy: -43.790 tors. eta vs tors. theta energy: -79.289 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -1024.721309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.721309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.364721 (E_RNA) where: Base-Base interactions energy: -718.977 where: short stacking energy: -279.796 Base-Backbone interact. energy: -0.656 local terms energy: -306.731544 where: bonds (distance) C4'-P energy: -68.436 bonds (distance) P-C4' energy: -64.185 flat angles C4'-P-C4' energy: -60.602 flat angles P-C4'-P energy: -35.324 tors. eta vs tors. theta energy: -78.185 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1351.598882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.598882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.611692 (E_RNA) where: Base-Base interactions energy: -922.765 where: short stacking energy: -415.891 Base-Backbone interact. energy: -1.128 local terms energy: -428.718652 where: bonds (distance) C4'-P energy: -80.143 bonds (distance) P-C4' energy: -69.030 flat angles C4'-P-C4' energy: -91.919 flat angles P-C4'-P energy: -67.124 tors. eta vs tors. theta energy: -120.503 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -1328.726125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.726125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.577679 (E_RNA) where: Base-Base interactions energy: -926.317 where: short stacking energy: -414.965 Base-Backbone interact. energy: 0.477 local terms energy: -403.737252 where: bonds (distance) C4'-P energy: -64.988 bonds (distance) P-C4' energy: -75.222 flat angles C4'-P-C4' energy: -85.774 flat angles P-C4'-P energy: -59.757 tors. eta vs tors. theta energy: -117.997 Dist. restrs. and SS energy: 0.852 (S_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: 156 Temperature: 1.000000 Total energy: -1275.790194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.790194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.018806 (E_RNA) where: Base-Base interactions energy: -879.832 where: short stacking energy: -386.847 Base-Backbone interact. energy: -1.789 local terms energy: -395.397355 where: bonds (distance) C4'-P energy: -81.248 bonds (distance) P-C4' energy: -69.540 flat angles C4'-P-C4' energy: -83.989 flat angles P-C4'-P energy: -50.354 tors. eta vs tors. theta energy: -110.266 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -1218.952150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.952150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.946896 (E_RNA) where: Base-Base interactions energy: -830.614 where: short stacking energy: -369.585 Base-Backbone interact. energy: -1.303 local terms energy: -388.030310 where: bonds (distance) C4'-P energy: -76.900 bonds (distance) P-C4' energy: -85.513 flat angles C4'-P-C4' energy: -82.958 flat angles P-C4'-P energy: -40.944 tors. eta vs tors. theta energy: -101.716 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -1192.665963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.665963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.208434 (E_RNA) where: Base-Base interactions energy: -811.088 where: short stacking energy: -360.349 Base-Backbone interact. energy: -1.464 local terms energy: -380.655661 where: bonds (distance) C4'-P energy: -72.911 bonds (distance) P-C4' energy: -65.862 flat angles C4'-P-C4' energy: -88.746 flat angles P-C4'-P energy: -47.382 tors. eta vs tors. theta energy: -105.755 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -1145.006633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.006633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.602272 (E_RNA) where: Base-Base interactions energy: -795.606 where: short stacking energy: -343.995 Base-Backbone interact. energy: -1.136 local terms energy: -348.860551 where: bonds (distance) C4'-P energy: -60.091 bonds (distance) P-C4' energy: -78.477 flat angles C4'-P-C4' energy: -61.156 flat angles P-C4'-P energy: -47.210 tors. eta vs tors. theta energy: -101.927 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -1094.586858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.586858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.232487 (E_RNA) where: Base-Base interactions energy: -781.944 where: short stacking energy: -328.230 Base-Backbone interact. energy: 1.343 local terms energy: -314.631788 where: bonds (distance) C4'-P energy: -67.406 bonds (distance) P-C4' energy: -54.421 flat angles C4'-P-C4' energy: -74.108 flat angles P-C4'-P energy: -37.299 tors. eta vs tors. theta energy: -81.397 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -1079.297254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.297254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.416465 (E_RNA) where: Base-Base interactions energy: -754.596 where: short stacking energy: -311.970 Base-Backbone interact. energy: -1.435 local terms energy: -324.385410 where: bonds (distance) C4'-P energy: -62.060 bonds (distance) P-C4' energy: -64.912 flat angles C4'-P-C4' energy: -70.465 flat angles P-C4'-P energy: -45.717 tors. eta vs tors. theta energy: -81.232 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -1072.215753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.215753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.740716 (E_RNA) where: Base-Base interactions energy: -736.697 where: short stacking energy: -309.315 Base-Backbone interact. energy: -0.245 local terms energy: -335.799025 where: bonds (distance) C4'-P energy: -64.088 bonds (distance) P-C4' energy: -73.552 flat angles C4'-P-C4' energy: -66.565 flat angles P-C4'-P energy: -49.908 tors. eta vs tors. theta energy: -81.687 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -1034.088265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.088265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.536067 (E_RNA) where: Base-Base interactions energy: -707.021 where: short stacking energy: -304.714 Base-Backbone interact. energy: -0.957 local terms energy: -327.558704 where: bonds (distance) C4'-P energy: -58.113 bonds (distance) P-C4' energy: -61.804 flat angles C4'-P-C4' energy: -73.135 flat angles P-C4'-P energy: -46.360 tors. eta vs tors. theta energy: -88.146 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1358.523139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.523139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.035207 (E_RNA) where: Base-Base interactions energy: -948.435 where: short stacking energy: -437.206 Base-Backbone interact. energy: -0.883 local terms energy: -409.717884 where: bonds (distance) C4'-P energy: -70.746 bonds (distance) P-C4' energy: -70.326 flat angles C4'-P-C4' energy: -86.259 flat angles P-C4'-P energy: -57.064 tors. eta vs tors. theta energy: -125.324 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -1317.874712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.874712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.766404 (E_RNA) where: Base-Base interactions energy: -907.021 where: short stacking energy: -397.327 Base-Backbone interact. energy: -0.791 local terms energy: -410.953469 where: bonds (distance) C4'-P energy: -69.458 bonds (distance) P-C4' energy: -76.024 flat angles C4'-P-C4' energy: -86.604 flat angles P-C4'-P energy: -57.555 tors. eta vs tors. theta energy: -121.312 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -1304.120714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.120714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.523982 (E_RNA) where: Base-Base interactions energy: -893.274 where: short stacking energy: -400.470 Base-Backbone interact. energy: -1.592 local terms energy: -410.657627 where: bonds (distance) C4'-P energy: -73.993 bonds (distance) P-C4' energy: -70.738 flat angles C4'-P-C4' energy: -87.717 flat angles P-C4'-P energy: -57.404 tors. eta vs tors. theta energy: -120.805 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -1224.305532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.305532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.273591 (E_RNA) where: Base-Base interactions energy: -830.891 where: short stacking energy: -375.469 Base-Backbone interact. energy: -0.298 local terms energy: -394.084352 where: bonds (distance) C4'-P energy: -71.506 bonds (distance) P-C4' energy: -71.840 flat angles C4'-P-C4' energy: -82.606 flat angles P-C4'-P energy: -54.295 tors. eta vs tors. theta energy: -113.838 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -1180.354484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.354484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.972630 (E_RNA) where: Base-Base interactions energy: -825.430 where: short stacking energy: -360.519 Base-Backbone interact. energy: -0.325 local terms energy: -355.217405 where: bonds (distance) C4'-P energy: -60.534 bonds (distance) P-C4' energy: -61.813 flat angles C4'-P-C4' energy: -79.390 flat angles P-C4'-P energy: -49.885 tors. eta vs tors. theta energy: -103.595 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -1126.360321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.360321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.113192 (E_RNA) where: Base-Base interactions energy: -778.752 where: short stacking energy: -321.361 Base-Backbone interact. energy: 0.010 local terms energy: -348.371367 where: bonds (distance) C4'-P energy: -54.538 bonds (distance) P-C4' energy: -65.501 flat angles C4'-P-C4' energy: -80.216 flat angles P-C4'-P energy: -57.187 tors. eta vs tors. theta energy: -90.930 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -1085.144818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.144818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.638119 (E_RNA) where: Base-Base interactions energy: -767.376 where: short stacking energy: -308.836 Base-Backbone interact. energy: -0.438 local terms energy: -317.823400 where: bonds (distance) C4'-P energy: -66.884 bonds (distance) P-C4' energy: -64.799 flat angles C4'-P-C4' energy: -68.915 flat angles P-C4'-P energy: -44.173 tors. eta vs tors. theta energy: -73.052 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -1059.487107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.487107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.521254 (E_RNA) where: Base-Base interactions energy: -745.073 where: short stacking energy: -302.070 Base-Backbone interact. energy: -2.471 local terms energy: -312.976592 where: bonds (distance) C4'-P energy: -47.911 bonds (distance) P-C4' energy: -73.042 flat angles C4'-P-C4' energy: -77.542 flat angles P-C4'-P energy: -37.287 tors. eta vs tors. theta energy: -77.196 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -1052.928133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.928133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.602080 (E_RNA) where: Base-Base interactions energy: -743.824 where: short stacking energy: -301.331 Base-Backbone interact. energy: -1.515 local terms energy: -308.263396 where: bonds (distance) C4'-P energy: -66.075 bonds (distance) P-C4' energy: -47.243 flat angles C4'-P-C4' energy: -63.218 flat angles P-C4'-P energy: -42.231 tors. eta vs tors. theta energy: -89.496 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -1037.273527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.273527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.786930 (E_RNA) where: Base-Base interactions energy: -719.332 where: short stacking energy: -307.736 Base-Backbone interact. energy: -0.715 local terms energy: -318.739218 where: bonds (distance) C4'-P energy: -57.976 bonds (distance) P-C4' energy: -73.976 flat angles C4'-P-C4' energy: -60.128 flat angles P-C4'-P energy: -46.121 tors. eta vs tors. theta energy: -80.538 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1383.813650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.813650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.851429 (E_RNA) where: Base-Base interactions energy: -957.505 where: short stacking energy: -437.267 Base-Backbone interact. energy: -1.139 local terms energy: -426.207750 where: bonds (distance) C4'-P energy: -81.529 bonds (distance) P-C4' energy: -69.457 flat angles C4'-P-C4' energy: -84.859 flat angles P-C4'-P energy: -58.063 tors. eta vs tors. theta energy: -132.299 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1327.602227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.602227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.564427 (E_RNA) where: Base-Base interactions energy: -914.275 where: short stacking energy: -401.586 Base-Backbone interact. energy: 0.217 local terms energy: -414.506256 where: bonds (distance) C4'-P energy: -70.893 bonds (distance) P-C4' energy: -78.655 flat angles C4'-P-C4' energy: -88.349 flat angles P-C4'-P energy: -55.417 tors. eta vs tors. theta energy: -121.192 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -1289.855005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.855005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.311778 (E_RNA) where: Base-Base interactions energy: -897.776 where: short stacking energy: -394.749 Base-Backbone interact. energy: 1.161 local terms energy: -393.696903 where: bonds (distance) C4'-P energy: -68.694 bonds (distance) P-C4' energy: -78.995 flat angles C4'-P-C4' energy: -76.364 flat angles P-C4'-P energy: -54.042 tors. eta vs tors. theta energy: -115.602 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. 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: -1217.900149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.900149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.236921 (E_RNA) where: Base-Base interactions energy: -833.184 where: short stacking energy: -346.609 Base-Backbone interact. energy: -1.079 local terms energy: -383.974018 where: bonds (distance) C4'-P energy: -82.466 bonds (distance) P-C4' energy: -74.619 flat angles C4'-P-C4' energy: -74.986 flat angles P-C4'-P energy: -53.757 tors. eta vs tors. theta energy: -98.146 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -1199.703242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.703242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.155298 (E_RNA) where: Base-Base interactions energy: -829.471 where: short stacking energy: -365.509 Base-Backbone interact. energy: -0.391 local terms energy: -370.293536 where: bonds (distance) C4'-P energy: -66.139 bonds (distance) P-C4' energy: -75.537 flat angles C4'-P-C4' energy: -75.607 flat angles P-C4'-P energy: -54.273 tors. eta vs tors. theta energy: -98.738 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -1142.846751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.846751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.063596 (E_RNA) where: Base-Base interactions energy: -797.069 where: short stacking energy: -343.427 Base-Backbone interact. energy: -0.806 local terms energy: -346.188544 where: bonds (distance) C4'-P energy: -69.243 bonds (distance) P-C4' energy: -61.674 flat angles C4'-P-C4' energy: -74.318 flat angles P-C4'-P energy: -50.742 tors. eta vs tors. theta energy: -90.211 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -1098.057737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.057737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.708297 (E_RNA) where: Base-Base interactions energy: -753.349 where: short stacking energy: -324.653 Base-Backbone interact. energy: 0.016 local terms energy: -345.375127 where: bonds (distance) C4'-P energy: -58.847 bonds (distance) P-C4' energy: -63.479 flat angles C4'-P-C4' energy: -80.891 flat angles P-C4'-P energy: -54.427 tors. eta vs tors. theta energy: -87.732 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -1069.905772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.905772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.865148 (E_RNA) where: Base-Base interactions energy: -737.175 where: short stacking energy: -290.067 Base-Backbone interact. energy: -1.670 local terms energy: -332.020174 where: bonds (distance) C4'-P energy: -71.257 bonds (distance) P-C4' energy: -50.752 flat angles C4'-P-C4' energy: -75.554 flat angles P-C4'-P energy: -59.055 tors. eta vs tors. theta energy: -75.401 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -1078.301404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.301404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.469313 (E_RNA) where: Base-Base interactions energy: -750.857 where: short stacking energy: -306.102 Base-Backbone interact. energy: -1.317 local terms energy: -327.295350 where: bonds (distance) C4'-P energy: -58.183 bonds (distance) P-C4' energy: -69.585 flat angles C4'-P-C4' energy: -74.003 flat angles P-C4'-P energy: -36.474 tors. eta vs tors. theta energy: -89.052 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -1020.793368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.793368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.738397 (E_RNA) where: Base-Base interactions energy: -713.467 where: short stacking energy: -279.953 Base-Backbone interact. energy: -0.364 local terms energy: -307.907337 where: bonds (distance) C4'-P energy: -52.950 bonds (distance) P-C4' energy: -71.152 flat angles C4'-P-C4' energy: -70.940 flat angles P-C4'-P energy: -42.554 tors. eta vs tors. theta energy: -70.312 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1387.389559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.389559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.711141 (E_RNA) where: Base-Base interactions energy: -939.032 where: short stacking energy: -446.651 Base-Backbone interact. energy: -0.947 local terms energy: -447.732510 where: bonds (distance) C4'-P energy: -80.543 bonds (distance) P-C4' energy: -79.304 flat angles C4'-P-C4' energy: -92.966 flat angles P-C4'-P energy: -62.880 tors. eta vs tors. theta energy: -132.039 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -1320.292105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.292105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.045106 (E_RNA) where: Base-Base interactions energy: -915.954 where: short stacking energy: -389.016 Base-Backbone interact. energy: -0.782 local terms energy: -404.309180 where: bonds (distance) C4'-P energy: -70.461 bonds (distance) P-C4' energy: -71.163 flat angles C4'-P-C4' energy: -86.052 flat angles P-C4'-P energy: -59.908 tors. eta vs tors. theta energy: -116.725 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -1296.008982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.008982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.903673 (E_RNA) where: Base-Base interactions energy: -901.776 where: short stacking energy: -393.985 Base-Backbone interact. energy: -0.637 local terms energy: -394.491083 where: bonds (distance) C4'-P energy: -66.858 bonds (distance) P-C4' energy: -76.517 flat angles C4'-P-C4' energy: -79.953 flat angles P-C4'-P energy: -62.515 tors. eta vs tors. theta energy: -108.647 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -1204.673703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.673703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.917835 (E_RNA) where: Base-Base interactions energy: -848.359 where: short stacking energy: -354.816 Base-Backbone interact. energy: -0.317 local terms energy: -356.242022 where: bonds (distance) C4'-P energy: -66.150 bonds (distance) P-C4' energy: -70.215 flat angles C4'-P-C4' energy: -77.692 flat angles P-C4'-P energy: -47.119 tors. eta vs tors. theta energy: -95.066 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -1172.444754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.444754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.443431 (E_RNA) where: Base-Base interactions energy: -801.159 where: short stacking energy: -326.571 Base-Backbone interact. energy: -1.737 local terms energy: -370.547789 where: bonds (distance) C4'-P energy: -71.153 bonds (distance) P-C4' energy: -67.185 flat angles C4'-P-C4' energy: -82.538 flat angles P-C4'-P energy: -56.203 tors. eta vs tors. theta energy: -93.469 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -1137.785935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.785935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.586734 (E_RNA) where: Base-Base interactions energy: -781.581 where: short stacking energy: -330.128 Base-Backbone interact. energy: -1.356 local terms energy: -355.648922 where: bonds (distance) C4'-P energy: -61.066 bonds (distance) P-C4' energy: -69.355 flat angles C4'-P-C4' energy: -79.539 flat angles P-C4'-P energy: -55.771 tors. eta vs tors. theta energy: -89.918 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -1124.092554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.092554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.763384 (E_RNA) where: Base-Base interactions energy: -778.441 where: short stacking energy: -339.752 Base-Backbone interact. energy: -0.307 local terms energy: -346.015704 where: bonds (distance) C4'-P energy: -72.941 bonds (distance) P-C4' energy: -61.342 flat angles C4'-P-C4' energy: -77.330 flat angles P-C4'-P energy: -42.387 tors. eta vs tors. theta energy: -92.016 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -1088.105726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.105726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.960692 (E_RNA) where: Base-Base interactions energy: -757.606 where: short stacking energy: -329.120 Base-Backbone interact. energy: 3.070 local terms energy: -334.424792 where: bonds (distance) C4'-P energy: -63.607 bonds (distance) P-C4' energy: -69.440 flat angles C4'-P-C4' energy: -65.715 flat angles P-C4'-P energy: -48.653 tors. eta vs tors. theta energy: -87.009 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -1051.224039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.224039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.019965 (E_RNA) where: Base-Base interactions energy: -748.476 where: short stacking energy: -308.663 Base-Backbone interact. energy: 0.087 local terms energy: -303.631177 where: bonds (distance) C4'-P energy: -52.803 bonds (distance) P-C4' energy: -55.862 flat angles C4'-P-C4' energy: -71.006 flat angles P-C4'-P energy: -49.693 tors. eta vs tors. theta energy: -74.268 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -1023.997175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.997175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.710999 (E_RNA) where: Base-Base interactions energy: -730.992 where: short stacking energy: -295.659 Base-Backbone interact. energy: 0.933 local terms energy: -295.652429 where: bonds (distance) C4'-P energy: -41.834 bonds (distance) P-C4' energy: -67.169 flat angles C4'-P-C4' energy: -60.466 flat angles P-C4'-P energy: -43.633 tors. eta vs tors. theta energy: -82.550 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1402.909420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.909420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.419539 (E_RNA) where: Base-Base interactions energy: -969.918 where: short stacking energy: -443.453 Base-Backbone interact. energy: 3.301 local terms energy: -436.802480 where: bonds (distance) C4'-P energy: -73.942 bonds (distance) P-C4' energy: -76.926 flat angles C4'-P-C4' energy: -89.561 flat angles P-C4'-P energy: -68.172 tors. eta vs tors. theta energy: -128.201 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -1346.294788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.294788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.058349 (E_RNA) where: Base-Base interactions energy: -943.569 where: short stacking energy: -427.440 Base-Backbone interact. energy: -0.766 local terms energy: -403.724287 where: bonds (distance) C4'-P energy: -68.533 bonds (distance) P-C4' energy: -71.352 flat angles C4'-P-C4' energy: -83.005 flat angles P-C4'-P energy: -55.637 tors. eta vs tors. theta energy: -125.197 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -1306.588687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.588687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.929604 (E_RNA) where: Base-Base interactions energy: -888.184 where: short stacking energy: -383.485 Base-Backbone interact. energy: -1.420 local terms energy: -417.325504 where: bonds (distance) C4'-P energy: -73.877 bonds (distance) P-C4' energy: -78.735 flat angles C4'-P-C4' energy: -90.637 flat angles P-C4'-P energy: -60.978 tors. eta vs tors. theta energy: -113.099 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -1224.560554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.560554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.114843 (E_RNA) where: Base-Base interactions energy: -834.273 where: short stacking energy: -376.318 Base-Backbone interact. energy: 0.108 local terms energy: -390.950161 where: bonds (distance) C4'-P energy: -68.938 bonds (distance) P-C4' energy: -71.458 flat angles C4'-P-C4' energy: -78.094 flat angles P-C4'-P energy: -60.460 tors. eta vs tors. theta energy: -112.000 Dist. restrs. and SS energy: 0.554 (S_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: 160 Temperature: 1.100000 Total energy: -1168.022542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.022542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.962110 (E_RNA) where: Base-Base interactions energy: -818.661 where: short stacking energy: -349.996 Base-Backbone interact. energy: -0.963 local terms energy: -349.337831 where: bonds (distance) C4'-P energy: -54.539 bonds (distance) P-C4' energy: -73.927 flat angles C4'-P-C4' energy: -78.105 flat angles P-C4'-P energy: -48.365 tors. eta vs tors. theta energy: -94.402 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -1157.142224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.142224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.988203 (E_RNA) where: Base-Base interactions energy: -801.501 where: short stacking energy: -346.584 Base-Backbone interact. energy: -1.033 local terms energy: -355.453890 where: bonds (distance) C4'-P energy: -61.512 bonds (distance) P-C4' energy: -72.842 flat angles C4'-P-C4' energy: -72.191 flat angles P-C4'-P energy: -56.995 tors. eta vs tors. theta energy: -91.914 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -1106.887187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.887187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.233898 (E_RNA) where: Base-Base interactions energy: -771.567 where: short stacking energy: -312.400 Base-Backbone interact. energy: -1.103 local terms energy: -334.564259 where: bonds (distance) C4'-P energy: -58.933 bonds (distance) P-C4' energy: -58.714 flat angles C4'-P-C4' energy: -74.633 flat angles P-C4'-P energy: -45.243 tors. eta vs tors. theta energy: -97.042 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -1079.368314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.368314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.940734 (E_RNA) where: Base-Base interactions energy: -741.216 where: short stacking energy: -307.834 Base-Backbone interact. energy: -0.849 local terms energy: -337.875534 where: bonds (distance) C4'-P energy: -60.283 bonds (distance) P-C4' energy: -65.123 flat angles C4'-P-C4' energy: -75.794 flat angles P-C4'-P energy: -49.801 tors. eta vs tors. theta energy: -86.874 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -1032.808722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.808722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.527700 (E_RNA) where: Base-Base interactions energy: -709.355 where: short stacking energy: -286.979 Base-Backbone interact. energy: -1.010 local terms energy: -324.162659 where: bonds (distance) C4'-P energy: -62.774 bonds (distance) P-C4' energy: -50.915 flat angles C4'-P-C4' energy: -82.454 flat angles P-C4'-P energy: -57.156 tors. eta vs tors. theta energy: -70.864 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -1010.999181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.999181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.707219 (E_RNA) where: Base-Base interactions energy: -711.905 where: short stacking energy: -289.177 Base-Backbone interact. energy: -0.413 local terms energy: -300.389403 where: bonds (distance) C4'-P energy: -59.068 bonds (distance) P-C4' energy: -68.832 flat angles C4'-P-C4' energy: -71.181 flat angles P-C4'-P energy: -30.571 tors. eta vs tors. theta energy: -70.738 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1363.668515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.668515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.232881 (E_RNA) where: Base-Base interactions energy: -937.917 where: short stacking energy: -416.338 Base-Backbone interact. energy: 1.501 local terms energy: -427.816883 where: bonds (distance) C4'-P energy: -75.865 bonds (distance) P-C4' energy: -68.509 flat angles C4'-P-C4' energy: -95.441 flat angles P-C4'-P energy: -60.484 tors. eta vs tors. theta energy: -127.517 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -1352.056633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.056633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.886469 (E_RNA) where: Base-Base interactions energy: -935.521 where: short stacking energy: -421.339 Base-Backbone interact. energy: -1.348 local terms energy: -418.017439 where: bonds (distance) C4'-P energy: -72.812 bonds (distance) P-C4' energy: -63.720 flat angles C4'-P-C4' energy: -92.373 flat angles P-C4'-P energy: -65.360 tors. eta vs tors. theta energy: -123.753 Dist. restrs. and SS energy: 2.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -1316.202114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.202114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.215319 (E_RNA) where: Base-Base interactions energy: -907.976 where: short stacking energy: -403.504 Base-Backbone interact. energy: 0.590 local terms energy: -409.830163 where: bonds (distance) C4'-P energy: -71.958 bonds (distance) P-C4' energy: -67.388 flat angles C4'-P-C4' energy: -89.056 flat angles P-C4'-P energy: -57.764 tors. eta vs tors. theta energy: -123.664 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -1248.767668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.767668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.903095 (E_RNA) where: Base-Base interactions energy: -845.451 where: short stacking energy: -361.021 Base-Backbone interact. energy: -0.298 local terms energy: -404.154040 where: bonds (distance) C4'-P energy: -74.149 bonds (distance) P-C4' energy: -74.008 flat angles C4'-P-C4' energy: -90.008 flat angles P-C4'-P energy: -55.564 tors. eta vs tors. theta energy: -110.425 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -1189.156039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.156039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.858563 (E_RNA) where: Base-Base interactions energy: -803.771 where: short stacking energy: -350.828 Base-Backbone interact. energy: -0.929 local terms energy: -385.157762 where: bonds (distance) C4'-P energy: -63.135 bonds (distance) P-C4' energy: -70.103 flat angles C4'-P-C4' energy: -81.689 flat angles P-C4'-P energy: -62.618 tors. eta vs tors. theta energy: -107.612 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -1196.579038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.579038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.154971 (E_RNA) where: Base-Base interactions energy: -833.469 where: short stacking energy: -362.002 Base-Backbone interact. energy: -2.655 local terms energy: -361.030700 where: bonds (distance) C4'-P energy: -70.928 bonds (distance) P-C4' energy: -51.339 flat angles C4'-P-C4' energy: -83.121 flat angles P-C4'-P energy: -54.451 tors. eta vs tors. theta energy: -101.191 Dist. restrs. and SS energy: 0.576 (S_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: 161 Temperature: 1.200000 Total energy: -1140.462957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.462957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.046149 (E_RNA) where: Base-Base interactions energy: -779.031 where: short stacking energy: -346.435 Base-Backbone interact. energy: 0.226 local terms energy: -363.241059 where: bonds (distance) C4'-P energy: -56.801 bonds (distance) P-C4' energy: -76.139 flat angles C4'-P-C4' energy: -76.833 flat angles P-C4'-P energy: -47.459 tors. eta vs tors. theta energy: -106.011 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -1058.232970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.232970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.480402 (E_RNA) where: Base-Base interactions energy: -733.566 where: short stacking energy: -308.102 Base-Backbone interact. energy: -1.721 local terms energy: -324.192687 where: bonds (distance) C4'-P energy: -60.354 bonds (distance) P-C4' energy: -67.225 flat angles C4'-P-C4' energy: -76.711 flat angles P-C4'-P energy: -42.158 tors. eta vs tors. theta energy: -77.745 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -1042.820434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.820434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.622980 (E_RNA) where: Base-Base interactions energy: -731.165 where: short stacking energy: -309.728 Base-Backbone interact. energy: -0.950 local terms energy: -311.507956 where: bonds (distance) C4'-P energy: -48.314 bonds (distance) P-C4' energy: -63.145 flat angles C4'-P-C4' energy: -75.916 flat angles P-C4'-P energy: -42.381 tors. eta vs tors. theta energy: -81.753 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -1035.539166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.539166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.852700 (E_RNA) where: Base-Base interactions energy: -721.367 where: short stacking energy: -297.953 Base-Backbone interact. energy: -0.494 local terms energy: -314.992348 where: bonds (distance) C4'-P energy: -67.998 bonds (distance) P-C4' energy: -72.125 flat angles C4'-P-C4' energy: -69.570 flat angles P-C4'-P energy: -34.714 tors. eta vs tors. theta energy: -70.585 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1383.606912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.606912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.148053 (E_RNA) where: Base-Base interactions energy: -940.773 where: short stacking energy: -434.930 Base-Backbone interact. energy: -1.091 local terms energy: -442.284463 where: bonds (distance) C4'-P energy: -70.989 bonds (distance) P-C4' energy: -82.226 flat angles C4'-P-C4' energy: -89.620 flat angles P-C4'-P energy: -66.573 tors. eta vs tors. theta energy: -132.877 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -1328.016572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.016572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.007413 (E_RNA) where: Base-Base interactions energy: -911.650 where: short stacking energy: -395.138 Base-Backbone interact. energy: -0.348 local terms energy: -417.008798 where: bonds (distance) C4'-P energy: -80.985 bonds (distance) P-C4' energy: -70.558 flat angles C4'-P-C4' energy: -90.407 flat angles P-C4'-P energy: -56.488 tors. eta vs tors. theta energy: -118.570 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -1298.147674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.147674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.365244 (E_RNA) where: Base-Base interactions energy: -896.272 where: short stacking energy: -397.073 Base-Backbone interact. energy: -0.760 local terms energy: -402.333014 where: bonds (distance) C4'-P energy: -75.280 bonds (distance) P-C4' energy: -74.047 flat angles C4'-P-C4' energy: -83.067 flat angles P-C4'-P energy: -57.943 tors. eta vs tors. theta energy: -111.997 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -1216.356114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.356114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.352656 (E_RNA) where: Base-Base interactions energy: -843.203 where: short stacking energy: -385.164 Base-Backbone interact. energy: -1.584 local terms energy: -372.566024 where: bonds (distance) C4'-P energy: -59.768 bonds (distance) P-C4' energy: -69.220 flat angles C4'-P-C4' energy: -85.172 flat angles P-C4'-P energy: -49.384 tors. eta vs tors. theta energy: -109.022 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -1185.652779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.652779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.974905 (E_RNA) where: Base-Base interactions energy: -816.597 where: short stacking energy: -342.634 Base-Backbone interact. energy: -0.850 local terms energy: -368.527887 where: bonds (distance) C4'-P energy: -66.052 bonds (distance) P-C4' energy: -73.961 flat angles C4'-P-C4' energy: -71.023 flat angles P-C4'-P energy: -57.743 tors. eta vs tors. theta energy: -99.748 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -1168.361991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.361991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.916223 (E_RNA) where: Base-Base interactions energy: -778.147 where: short stacking energy: -331.803 Base-Backbone interact. energy: -0.334 local terms energy: -390.435404 where: bonds (distance) C4'-P energy: -63.051 bonds (distance) P-C4' energy: -80.696 flat angles C4'-P-C4' energy: -89.116 flat angles P-C4'-P energy: -56.075 tors. eta vs tors. theta energy: -101.498 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -1099.789404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.789404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.499430 (E_RNA) where: Base-Base interactions energy: -747.150 where: short stacking energy: -308.022 Base-Backbone interact. energy: -1.480 local terms energy: -351.869278 where: bonds (distance) C4'-P energy: -59.123 bonds (distance) P-C4' energy: -67.438 flat angles C4'-P-C4' energy: -83.308 flat angles P-C4'-P energy: -56.864 tors. eta vs tors. theta energy: -85.136 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -1075.112342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.112342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.053896 (E_RNA) where: Base-Base interactions energy: -762.188 where: short stacking energy: -321.254 Base-Backbone interact. energy: -0.494 local terms energy: -313.372891 where: bonds (distance) C4'-P energy: -54.292 bonds (distance) P-C4' energy: -53.596 flat angles C4'-P-C4' energy: -66.886 flat angles P-C4'-P energy: -40.346 tors. eta vs tors. theta energy: -98.252 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -1052.015783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.015783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.456364 (E_RNA) where: Base-Base interactions energy: -747.398 where: short stacking energy: -300.487 Base-Backbone interact. energy: 2.328 local terms energy: -308.386578 where: bonds (distance) C4'-P energy: -58.925 bonds (distance) P-C4' energy: -59.799 flat angles C4'-P-C4' energy: -60.192 flat angles P-C4'-P energy: -50.674 tors. eta vs tors. theta energy: -78.797 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -989.126737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.126737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.051456 (E_RNA) where: Base-Base interactions energy: -691.739 where: short stacking energy: -282.617 Base-Backbone interact. energy: 0.415 local terms energy: -300.726840 where: bonds (distance) C4'-P energy: -60.356 bonds (distance) P-C4' energy: -50.725 flat angles C4'-P-C4' energy: -67.425 flat angles P-C4'-P energy: -54.829 tors. eta vs tors. theta energy: -67.393 Dist. restrs. and SS energy: 2.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1379.687895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.687895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.180122 (E_RNA) where: Base-Base interactions energy: -943.180 where: short stacking energy: -430.840 Base-Backbone interact. energy: -0.192 local terms energy: -436.807175 where: bonds (distance) C4'-P energy: -68.752 bonds (distance) P-C4' energy: -85.795 flat angles C4'-P-C4' energy: -87.107 flat angles P-C4'-P energy: -63.171 tors. eta vs tors. theta energy: -131.982 Dist. restrs. and SS energy: 0.492 (S_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: 163 Temperature: 0.950000 Total energy: -1315.661180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.661180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.527619 (E_RNA) where: Base-Base interactions energy: -892.946 where: short stacking energy: -393.380 Base-Backbone interact. energy: -0.922 local terms energy: -423.659474 where: bonds (distance) C4'-P energy: -83.466 bonds (distance) P-C4' energy: -83.946 flat angles C4'-P-C4' energy: -87.395 flat angles P-C4'-P energy: -59.795 tors. eta vs tors. theta energy: -109.057 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -1291.107970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.107970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.851077 (E_RNA) where: Base-Base interactions energy: -895.970 where: short stacking energy: -397.736 Base-Backbone interact. energy: -1.258 local terms energy: -394.623030 where: bonds (distance) C4'-P energy: -67.810 bonds (distance) P-C4' energy: -72.471 flat angles C4'-P-C4' energy: -81.029 flat angles P-C4'-P energy: -54.890 tors. eta vs tors. theta energy: -118.423 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -1243.122357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.122357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.045460 (E_RNA) where: Base-Base interactions energy: -849.475 where: short stacking energy: -388.319 Base-Backbone interact. energy: -0.782 local terms energy: -393.788908 where: bonds (distance) C4'-P energy: -58.871 bonds (distance) P-C4' energy: -73.428 flat angles C4'-P-C4' energy: -84.749 flat angles P-C4'-P energy: -61.183 tors. eta vs tors. theta energy: -115.558 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -1203.611632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.611632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.146438 (E_RNA) where: Base-Base interactions energy: -835.365 where: short stacking energy: -353.744 Base-Backbone interact. energy: -0.675 local terms energy: -368.106067 where: bonds (distance) C4'-P energy: -62.478 bonds (distance) P-C4' energy: -64.995 flat angles C4'-P-C4' energy: -86.266 flat angles P-C4'-P energy: -51.875 tors. eta vs tors. theta energy: -102.493 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -1171.503523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.503523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.163829 (E_RNA) where: Base-Base interactions energy: -800.381 where: short stacking energy: -337.974 Base-Backbone interact. energy: -2.012 local terms energy: -369.770790 where: bonds (distance) C4'-P energy: -68.545 bonds (distance) P-C4' energy: -65.237 flat angles C4'-P-C4' energy: -83.136 flat angles P-C4'-P energy: -42.407 tors. eta vs tors. theta energy: -110.446 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -1090.043003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.043003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.115090 (E_RNA) where: Base-Base interactions energy: -746.233 where: short stacking energy: -305.350 Base-Backbone interact. energy: -0.964 local terms energy: -343.917798 where: bonds (distance) C4'-P energy: -62.771 bonds (distance) P-C4' energy: -70.874 flat angles C4'-P-C4' energy: -78.562 flat angles P-C4'-P energy: -43.342 tors. eta vs tors. theta energy: -88.369 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -1082.467528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.467528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.935752 (E_RNA) where: Base-Base interactions energy: -732.207 where: short stacking energy: -307.064 Base-Backbone interact. energy: 3.638 local terms energy: -355.366116 where: bonds (distance) C4'-P energy: -67.978 bonds (distance) P-C4' energy: -65.391 flat angles C4'-P-C4' energy: -84.336 flat angles P-C4'-P energy: -55.974 tors. eta vs tors. theta energy: -81.687 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -1035.518566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.518566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.401577 (E_RNA) where: Base-Base interactions energy: -726.348 where: short stacking energy: -296.335 Base-Backbone interact. energy: -1.362 local terms energy: -308.691510 where: bonds (distance) C4'-P energy: -40.820 bonds (distance) P-C4' energy: -73.126 flat angles C4'-P-C4' energy: -70.562 flat angles P-C4'-P energy: -48.901 tors. eta vs tors. theta energy: -75.282 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -1014.200714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.200714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.963762 (E_RNA) where: Base-Base interactions energy: -706.513 where: short stacking energy: -291.957 Base-Backbone interact. energy: 2.691 local terms energy: -312.141432 where: bonds (distance) C4'-P energy: -52.387 bonds (distance) P-C4' energy: -62.424 flat angles C4'-P-C4' energy: -69.185 flat angles P-C4'-P energy: -45.877 tors. eta vs tors. theta energy: -82.270 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1403.751318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.751318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.169529 (E_RNA) where: Base-Base interactions energy: -967.709 where: short stacking energy: -428.809 Base-Backbone interact. energy: 0.490 local terms energy: -436.950812 where: bonds (distance) C4'-P energy: -77.686 bonds (distance) P-C4' energy: -73.193 flat angles C4'-P-C4' energy: -92.137 flat angles P-C4'-P energy: -57.882 tors. eta vs tors. theta energy: -136.053 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -1276.535579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.535579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.078245 (E_RNA) where: Base-Base interactions energy: -896.891 where: short stacking energy: -384.583 Base-Backbone interact. energy: -0.225 local terms energy: -379.961400 where: bonds (distance) C4'-P energy: -59.995 bonds (distance) P-C4' energy: -75.862 flat angles C4'-P-C4' energy: -83.627 flat angles P-C4'-P energy: -59.264 tors. eta vs tors. theta energy: -101.213 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -1303.401069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.401069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.004603 (E_RNA) where: Base-Base interactions energy: -904.335 where: short stacking energy: -412.391 Base-Backbone interact. energy: -1.560 local terms energy: -398.109161 where: bonds (distance) C4'-P energy: -71.679 bonds (distance) P-C4' energy: -69.700 flat angles C4'-P-C4' energy: -90.059 flat angles P-C4'-P energy: -45.762 tors. eta vs tors. theta energy: -120.910 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -1243.847147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.847147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.372367 (E_RNA) where: Base-Base interactions energy: -850.063 where: short stacking energy: -384.328 Base-Backbone interact. energy: 0.650 local terms energy: -394.959706 where: bonds (distance) C4'-P energy: -63.753 bonds (distance) P-C4' energy: -78.144 flat angles C4'-P-C4' energy: -84.389 flat angles P-C4'-P energy: -54.419 tors. eta vs tors. theta energy: -114.256 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -1184.383331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.383331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.565706 (E_RNA) where: Base-Base interactions energy: -809.156 where: short stacking energy: -343.269 Base-Backbone interact. energy: -0.095 local terms energy: -376.315096 where: bonds (distance) C4'-P energy: -70.848 bonds (distance) P-C4' energy: -70.995 flat angles C4'-P-C4' energy: -85.352 flat angles P-C4'-P energy: -53.823 tors. eta vs tors. theta energy: -95.298 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -1159.669506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.669506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.779368 (E_RNA) where: Base-Base interactions energy: -791.271 where: short stacking energy: -342.764 Base-Backbone interact. energy: -0.335 local terms energy: -369.173496 where: bonds (distance) C4'-P energy: -74.741 bonds (distance) P-C4' energy: -63.943 flat angles C4'-P-C4' energy: -89.066 flat angles P-C4'-P energy: -49.098 tors. eta vs tors. theta energy: -92.326 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -1074.144910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.144910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.203709 (E_RNA) where: Base-Base interactions energy: -763.586 where: short stacking energy: -323.385 Base-Backbone interact. energy: -1.291 local terms energy: -311.326673 where: bonds (distance) C4'-P energy: -62.550 bonds (distance) P-C4' energy: -50.960 flat angles C4'-P-C4' energy: -74.545 flat angles P-C4'-P energy: -39.185 tors. eta vs tors. theta energy: -84.087 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -1066.392929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.392929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.700711 (E_RNA) where: Base-Base interactions energy: -724.943 where: short stacking energy: -302.006 Base-Backbone interact. energy: -0.736 local terms energy: -343.021138 where: bonds (distance) C4'-P energy: -69.571 bonds (distance) P-C4' energy: -60.028 flat angles C4'-P-C4' energy: -75.000 flat angles P-C4'-P energy: -46.745 tors. eta vs tors. theta energy: -91.677 Dist. restrs. and SS energy: 2.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -1026.389736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.389736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.242150 (E_RNA) where: Base-Base interactions energy: -720.042 where: short stacking energy: -292.840 Base-Backbone interact. energy: -0.382 local terms energy: -306.817444 where: bonds (distance) C4'-P energy: -69.227 bonds (distance) P-C4' energy: -71.785 flat angles C4'-P-C4' energy: -57.220 flat angles P-C4'-P energy: -40.262 tors. eta vs tors. theta energy: -68.323 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -1026.572343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.572343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.517165 (E_RNA) where: Base-Base interactions energy: -724.413 where: short stacking energy: -301.057 Base-Backbone interact. energy: -0.979 local terms energy: -302.125493 where: bonds (distance) C4'-P energy: -71.736 bonds (distance) P-C4' energy: -60.115 flat angles C4'-P-C4' energy: -57.317 flat angles P-C4'-P energy: -39.554 tors. eta vs tors. theta energy: -73.404 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1365.373296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.373296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.068483 (E_RNA) where: Base-Base interactions energy: -937.626 where: short stacking energy: -422.572 Base-Backbone interact. energy: -1.306 local terms energy: -427.136868 where: bonds (distance) C4'-P energy: -69.332 bonds (distance) P-C4' energy: -79.574 flat angles C4'-P-C4' energy: -86.202 flat angles P-C4'-P energy: -58.304 tors. eta vs tors. theta energy: -133.725 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -1331.685651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.685651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.699287 (E_RNA) where: Base-Base interactions energy: -908.972 where: short stacking energy: -396.564 Base-Backbone interact. energy: -0.040 local terms energy: -423.687128 where: bonds (distance) C4'-P energy: -79.798 bonds (distance) P-C4' energy: -75.742 flat angles C4'-P-C4' energy: -87.938 flat angles P-C4'-P energy: -57.887 tors. eta vs tors. theta energy: -122.321 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -1272.418799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.418799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.688389 (E_RNA) where: Base-Base interactions energy: -870.366 where: short stacking energy: -389.739 Base-Backbone interact. energy: -1.418 local terms energy: -400.904727 where: bonds (distance) C4'-P energy: -68.012 bonds (distance) P-C4' energy: -74.430 flat angles C4'-P-C4' energy: -85.074 flat angles P-C4'-P energy: -58.224 tors. eta vs tors. theta energy: -115.165 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -1228.210778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.210778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.983570 (E_RNA) where: Base-Base interactions energy: -841.927 where: short stacking energy: -370.721 Base-Backbone interact. energy: 3.859 local terms energy: -390.915305 where: bonds (distance) C4'-P energy: -61.783 bonds (distance) P-C4' energy: -79.474 flat angles C4'-P-C4' energy: -83.179 flat angles P-C4'-P energy: -63.028 tors. eta vs tors. theta energy: -103.451 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -1193.896929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.896929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.206883 (E_RNA) where: Base-Base interactions energy: -813.974 where: short stacking energy: -361.886 Base-Backbone interact. energy: -1.443 local terms energy: -379.790461 where: bonds (distance) C4'-P energy: -69.783 bonds (distance) P-C4' energy: -75.583 flat angles C4'-P-C4' energy: -81.129 flat angles P-C4'-P energy: -53.069 tors. eta vs tors. theta energy: -100.227 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -1142.968559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.968559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.532343 (E_RNA) where: Base-Base interactions energy: -800.221 where: short stacking energy: -339.566 Base-Backbone interact. energy: -0.161 local terms energy: -344.150729 where: bonds (distance) C4'-P energy: -66.748 bonds (distance) P-C4' energy: -69.289 flat angles C4'-P-C4' energy: -80.049 flat angles P-C4'-P energy: -48.155 tors. eta vs tors. theta energy: -79.910 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -1133.402141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.402141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.431407 (E_RNA) where: Base-Base interactions energy: -790.897 where: short stacking energy: -343.363 Base-Backbone interact. energy: -0.781 local terms energy: -342.753008 where: bonds (distance) C4'-P energy: -53.180 bonds (distance) P-C4' energy: -78.345 flat angles C4'-P-C4' energy: -65.684 flat angles P-C4'-P energy: -47.288 tors. eta vs tors. theta energy: -98.256 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -1048.033960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.033960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.792819 (E_RNA) where: Base-Base interactions energy: -723.231 where: short stacking energy: -310.129 Base-Backbone interact. energy: -0.014 local terms energy: -325.548192 where: bonds (distance) C4'-P energy: -50.870 bonds (distance) P-C4' energy: -70.748 flat angles C4'-P-C4' energy: -85.658 flat angles P-C4'-P energy: -37.849 tors. eta vs tors. theta energy: -80.422 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -1054.140252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.140252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.790086 (E_RNA) where: Base-Base interactions energy: -739.926 where: short stacking energy: -301.343 Base-Backbone interact. energy: 0.052 local terms energy: -314.915918 where: bonds (distance) C4'-P energy: -65.028 bonds (distance) P-C4' energy: -54.105 flat angles C4'-P-C4' energy: -70.565 flat angles P-C4'-P energy: -49.053 tors. eta vs tors. theta energy: -76.164 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -1024.827564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.827564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.889527 (E_RNA) where: Base-Base interactions energy: -735.358 where: short stacking energy: -285.619 Base-Backbone interact. energy: 2.425 local terms energy: -292.957332 where: bonds (distance) C4'-P energy: -52.057 bonds (distance) P-C4' energy: -52.565 flat angles C4'-P-C4' energy: -71.853 flat angles P-C4'-P energy: -46.307 tors. eta vs tors. theta energy: -70.174 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1347.394243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.394243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.155236 (E_RNA) where: Base-Base interactions energy: -919.463 where: short stacking energy: -414.820 Base-Backbone interact. energy: -2.013 local terms energy: -426.679200 where: bonds (distance) C4'-P energy: -75.733 bonds (distance) P-C4' energy: -77.099 flat angles C4'-P-C4' energy: -93.373 flat angles P-C4'-P energy: -59.900 tors. eta vs tors. theta energy: -120.574 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -1340.305328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.305328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.878234 (E_RNA) where: Base-Base interactions energy: -909.459 where: short stacking energy: -415.241 Base-Backbone interact. energy: -1.099 local terms energy: -431.320765 where: bonds (distance) C4'-P energy: -79.493 bonds (distance) P-C4' energy: -64.336 flat angles C4'-P-C4' energy: -89.758 flat angles P-C4'-P energy: -61.991 tors. eta vs tors. theta energy: -135.743 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -1254.548557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.548557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.471455 (E_RNA) where: Base-Base interactions energy: -848.602 where: short stacking energy: -392.524 Base-Backbone interact. energy: -0.556 local terms energy: -406.313493 where: bonds (distance) C4'-P energy: -73.211 bonds (distance) P-C4' energy: -78.946 flat angles C4'-P-C4' energy: -77.684 flat angles P-C4'-P energy: -57.729 tors. eta vs tors. theta energy: -118.744 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -1284.857459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.857459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.358508 (E_RNA) where: Base-Base interactions energy: -884.528 where: short stacking energy: -411.304 Base-Backbone interact. energy: 0.420 local terms energy: -401.250311 where: bonds (distance) C4'-P energy: -67.646 bonds (distance) P-C4' energy: -70.521 flat angles C4'-P-C4' energy: -80.372 flat angles P-C4'-P energy: -60.640 tors. eta vs tors. theta energy: -122.072 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -1213.581529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.581529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.630211 (E_RNA) where: Base-Base interactions energy: -840.680 where: short stacking energy: -373.050 Base-Backbone interact. energy: 1.989 local terms energy: -375.939513 where: bonds (distance) C4'-P energy: -71.368 bonds (distance) P-C4' energy: -72.458 flat angles C4'-P-C4' energy: -80.548 flat angles P-C4'-P energy: -50.313 tors. eta vs tors. theta energy: -101.252 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -1142.100565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.100565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.993825 (E_RNA) where: Base-Base interactions energy: -792.280 where: short stacking energy: -346.287 Base-Backbone interact. energy: 1.531 local terms energy: -352.244450 where: bonds (distance) C4'-P energy: -52.827 bonds (distance) P-C4' energy: -66.142 flat angles C4'-P-C4' energy: -77.439 flat angles P-C4'-P energy: -60.963 tors. eta vs tors. theta energy: -94.873 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -1130.142291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.142291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.194497 (E_RNA) where: Base-Base interactions energy: -774.905 where: short stacking energy: -341.136 Base-Backbone interact. energy: 1.097 local terms energy: -357.385754 where: bonds (distance) C4'-P energy: -62.926 bonds (distance) P-C4' energy: -66.318 flat angles C4'-P-C4' energy: -74.401 flat angles P-C4'-P energy: -52.216 tors. eta vs tors. theta energy: -101.525 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -1108.007017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.007017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.165069 (E_RNA) where: Base-Base interactions energy: -754.187 where: short stacking energy: -310.581 Base-Backbone interact. energy: -2.028 local terms energy: -352.950201 where: bonds (distance) C4'-P energy: -67.181 bonds (distance) P-C4' energy: -68.522 flat angles C4'-P-C4' energy: -72.470 flat angles P-C4'-P energy: -46.836 tors. eta vs tors. theta energy: -97.942 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -1035.825639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.825639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.478566 (E_RNA) where: Base-Base interactions energy: -731.201 where: short stacking energy: -296.291 Base-Backbone interact. energy: 0.849 local terms energy: -307.125990 where: bonds (distance) C4'-P energy: -61.343 bonds (distance) P-C4' energy: -54.552 flat angles C4'-P-C4' energy: -60.614 flat angles P-C4'-P energy: -51.479 tors. eta vs tors. theta energy: -79.137 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -1022.717562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.717562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.044456 (E_RNA) where: Base-Base interactions energy: -730.259 where: short stacking energy: -291.407 Base-Backbone interact. energy: 0.618 local terms energy: -294.403013 where: bonds (distance) C4'-P energy: -53.904 bonds (distance) P-C4' energy: -61.226 flat angles C4'-P-C4' energy: -64.292 flat angles P-C4'-P energy: -42.996 tors. eta vs tors. theta energy: -71.985 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1364.418046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.418046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.171866 (E_RNA) where: Base-Base interactions energy: -933.437 where: short stacking energy: -430.348 Base-Backbone interact. energy: 2.381 local terms energy: -434.115571 where: bonds (distance) C4'-P energy: -72.749 bonds (distance) P-C4' energy: -79.283 flat angles C4'-P-C4' energy: -82.880 flat angles P-C4'-P energy: -65.981 tors. eta vs tors. theta energy: -133.224 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -1319.320856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.320856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.835670 (E_RNA) where: Base-Base interactions energy: -902.660 where: short stacking energy: -388.948 Base-Backbone interact. energy: -1.541 local terms energy: -415.634516 where: bonds (distance) C4'-P energy: -68.943 bonds (distance) P-C4' energy: -82.515 flat angles C4'-P-C4' energy: -81.965 flat angles P-C4'-P energy: -65.592 tors. eta vs tors. theta energy: -116.621 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -1240.097690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.097690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.084024 (E_RNA) where: Base-Base interactions energy: -826.742 where: short stacking energy: -385.757 Base-Backbone interact. energy: -1.656 local terms energy: -412.686304 where: bonds (distance) C4'-P energy: -67.469 bonds (distance) P-C4' energy: -74.330 flat angles C4'-P-C4' energy: -86.970 flat angles P-C4'-P energy: -66.953 tors. eta vs tors. theta energy: -116.964 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -1258.100752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.100752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.828749 (E_RNA) where: Base-Base interactions energy: -876.429 where: short stacking energy: -408.299 Base-Backbone interact. energy: 0.893 local terms energy: -383.293576 where: bonds (distance) C4'-P energy: -55.501 bonds (distance) P-C4' energy: -59.393 flat angles C4'-P-C4' energy: -84.678 flat angles P-C4'-P energy: -63.914 tors. eta vs tors. theta energy: -119.807 Dist. restrs. and SS energy: 0.728 (S_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: 167 Temperature: 1.100000 Total energy: -1183.325588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.325588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.419350 (E_RNA) where: Base-Base interactions energy: -823.744 where: short stacking energy: -343.046 Base-Backbone interact. energy: 0.958 local terms energy: -361.633930 where: bonds (distance) C4'-P energy: -73.727 bonds (distance) P-C4' energy: -72.412 flat angles C4'-P-C4' energy: -67.689 flat angles P-C4'-P energy: -42.633 tors. eta vs tors. theta energy: -105.174 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -1220.410396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.410396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.377520 (E_RNA) where: Base-Base interactions energy: -834.377 where: short stacking energy: -338.964 Base-Backbone interact. energy: -0.033 local terms energy: -386.967588 where: bonds (distance) C4'-P energy: -73.371 bonds (distance) P-C4' energy: -71.076 flat angles C4'-P-C4' energy: -81.485 flat angles P-C4'-P energy: -58.879 tors. eta vs tors. theta energy: -102.157 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -1150.271801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.271801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.654918 (E_RNA) where: Base-Base interactions energy: -796.478 where: short stacking energy: -337.659 Base-Backbone interact. energy: -1.822 local terms energy: -352.354398 where: bonds (distance) C4'-P energy: -62.591 bonds (distance) P-C4' energy: -66.702 flat angles C4'-P-C4' energy: -71.365 flat angles P-C4'-P energy: -52.270 tors. eta vs tors. theta energy: -99.427 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -1076.320451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.320451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.156188 (E_RNA) where: Base-Base interactions energy: -752.645 where: short stacking energy: -323.697 Base-Backbone interact. energy: 0.197 local terms energy: -324.708122 where: bonds (distance) C4'-P energy: -57.598 bonds (distance) P-C4' energy: -67.976 flat angles C4'-P-C4' energy: -66.003 flat angles P-C4'-P energy: -45.234 tors. eta vs tors. theta energy: -87.897 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -1049.329386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.329386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.720578 (E_RNA) where: Base-Base interactions energy: -734.722 where: short stacking energy: -302.921 Base-Backbone interact. energy: -1.153 local terms energy: -314.846003 where: bonds (distance) C4'-P energy: -65.078 bonds (distance) P-C4' energy: -46.599 flat angles C4'-P-C4' energy: -75.475 flat angles P-C4'-P energy: -41.502 tors. eta vs tors. theta energy: -86.193 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -1034.257120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.257120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.791586 (E_RNA) where: Base-Base interactions energy: -717.676 where: short stacking energy: -291.149 Base-Backbone interact. energy: -0.121 local terms energy: -317.995310 where: bonds (distance) C4'-P energy: -62.200 bonds (distance) P-C4' energy: -54.218 flat angles C4'-P-C4' energy: -75.137 flat angles P-C4'-P energy: -48.197 tors. eta vs tors. theta energy: -78.243 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1361.382494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.382494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.705762 (E_RNA) where: Base-Base interactions energy: -939.831 where: short stacking energy: -421.889 Base-Backbone interact. energy: 1.846 local terms energy: -423.720758 where: bonds (distance) C4'-P energy: -73.721 bonds (distance) P-C4' energy: -79.052 flat angles C4'-P-C4' energy: -93.632 flat angles P-C4'-P energy: -59.297 tors. eta vs tors. theta energy: -118.018 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -1334.833252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.833252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.432544 (E_RNA) where: Base-Base interactions energy: -907.561 where: short stacking energy: -412.561 Base-Backbone interact. energy: -0.097 local terms energy: -427.774336 where: bonds (distance) C4'-P energy: -82.513 bonds (distance) P-C4' energy: -72.466 flat angles C4'-P-C4' energy: -85.984 flat angles P-C4'-P energy: -63.526 tors. eta vs tors. theta energy: -123.286 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -1284.921970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.921970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.436929 (E_RNA) where: Base-Base interactions energy: -898.463 where: short stacking energy: -387.764 Base-Backbone interact. energy: -1.468 local terms energy: -385.505588 where: bonds (distance) C4'-P energy: -60.504 bonds (distance) P-C4' energy: -74.508 flat angles C4'-P-C4' energy: -78.703 flat angles P-C4'-P energy: -51.225 tors. eta vs tors. theta energy: -120.566 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -1208.092316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.092316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.616157 (E_RNA) where: Base-Base interactions energy: -817.862 where: short stacking energy: -359.548 Base-Backbone interact. energy: -0.665 local terms energy: -390.088752 where: bonds (distance) C4'-P energy: -57.959 bonds (distance) P-C4' energy: -81.763 flat angles C4'-P-C4' energy: -86.487 flat angles P-C4'-P energy: -56.113 tors. eta vs tors. theta energy: -107.768 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -1220.121732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.121732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.975956 (E_RNA) where: Base-Base interactions energy: -842.815 where: short stacking energy: -369.082 Base-Backbone interact. energy: -0.960 local terms energy: -377.200952 where: bonds (distance) C4'-P energy: -58.684 bonds (distance) P-C4' energy: -64.994 flat angles C4'-P-C4' energy: -86.507 flat angles P-C4'-P energy: -54.223 tors. eta vs tors. theta energy: -112.793 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -1183.990824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.990824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.767441 (E_RNA) where: Base-Base interactions energy: -824.443 where: short stacking energy: -367.005 Base-Backbone interact. energy: -0.421 local terms energy: -359.903653 where: bonds (distance) C4'-P energy: -56.198 bonds (distance) P-C4' energy: -75.772 flat angles C4'-P-C4' energy: -79.248 flat angles P-C4'-P energy: -45.262 tors. eta vs tors. theta energy: -103.423 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -1146.123713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.123713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.054024 (E_RNA) where: Base-Base interactions energy: -791.357 where: short stacking energy: -326.172 Base-Backbone interact. energy: -1.230 local terms energy: -354.466704 where: bonds (distance) C4'-P energy: -74.507 bonds (distance) P-C4' energy: -66.748 flat angles C4'-P-C4' energy: -67.997 flat angles P-C4'-P energy: -50.835 tors. eta vs tors. theta energy: -94.380 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -1082.010519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.010519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.460691 (E_RNA) where: Base-Base interactions energy: -757.855 where: short stacking energy: -307.402 Base-Backbone interact. energy: 1.157 local terms energy: -326.762844 where: bonds (distance) C4'-P energy: -59.774 bonds (distance) P-C4' energy: -64.060 flat angles C4'-P-C4' energy: -69.406 flat angles P-C4'-P energy: -47.586 tors. eta vs tors. theta energy: -85.938 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -1080.142263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.142263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.524804 (E_RNA) where: Base-Base interactions energy: -731.084 where: short stacking energy: -307.483 Base-Backbone interact. energy: 3.789 local terms energy: -354.229575 where: bonds (distance) C4'-P energy: -71.940 bonds (distance) P-C4' energy: -65.350 flat angles C4'-P-C4' energy: -77.764 flat angles P-C4'-P energy: -44.477 tors. eta vs tors. theta energy: -94.699 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -1029.615347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.615347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.684176 (E_RNA) where: Base-Base interactions energy: -742.942 where: short stacking energy: -296.080 Base-Backbone interact. energy: -2.106 local terms energy: -285.636471 where: bonds (distance) C4'-P energy: -67.823 bonds (distance) P-C4' energy: -42.671 flat angles C4'-P-C4' energy: -58.792 flat angles P-C4'-P energy: -36.416 tors. eta vs tors. theta energy: -79.934 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1356.960937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.960937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.523200 (E_RNA) where: Base-Base interactions energy: -911.865 where: short stacking energy: -427.687 Base-Backbone interact. energy: -1.925 local terms energy: -443.733543 where: bonds (distance) C4'-P energy: -81.286 bonds (distance) P-C4' energy: -79.066 flat angles C4'-P-C4' energy: -94.121 flat angles P-C4'-P energy: -59.003 tors. eta vs tors. theta energy: -130.257 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -1318.590903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.590903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.233334 (E_RNA) where: Base-Base interactions energy: -908.694 where: short stacking energy: -416.053 Base-Backbone interact. energy: 0.957 local terms energy: -411.496166 where: bonds (distance) C4'-P energy: -72.873 bonds (distance) P-C4' energy: -74.954 flat angles C4'-P-C4' energy: -87.811 flat angles P-C4'-P energy: -58.404 tors. eta vs tors. theta energy: -117.453 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -1271.607935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.607935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.805199 (E_RNA) where: Base-Base interactions energy: -885.604 where: short stacking energy: -383.318 Base-Backbone interact. energy: -0.349 local terms energy: -385.852682 where: bonds (distance) C4'-P energy: -74.451 bonds (distance) P-C4' energy: -67.422 flat angles C4'-P-C4' energy: -79.528 flat angles P-C4'-P energy: -55.014 tors. eta vs tors. theta energy: -109.438 Dist. restrs. and SS energy: 0.197 (S_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: 169 Temperature: 1.050000 Total energy: -1213.757559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.757559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.478118 (E_RNA) where: Base-Base interactions energy: -831.268 where: short stacking energy: -363.554 Base-Backbone interact. energy: -0.600 local terms energy: -382.610895 where: bonds (distance) C4'-P energy: -69.273 bonds (distance) P-C4' energy: -78.694 flat angles C4'-P-C4' energy: -86.857 flat angles P-C4'-P energy: -43.021 tors. eta vs tors. theta energy: -104.767 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -1200.624597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.624597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.127644 (E_RNA) where: Base-Base interactions energy: -812.711 where: short stacking energy: -344.105 Base-Backbone interact. energy: -0.615 local terms energy: -387.801720 where: bonds (distance) C4'-P energy: -68.945 bonds (distance) P-C4' energy: -66.937 flat angles C4'-P-C4' energy: -80.806 flat angles P-C4'-P energy: -61.542 tors. eta vs tors. theta energy: -109.572 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -1178.733540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.733540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.216119 (E_RNA) where: Base-Base interactions energy: -818.427 where: short stacking energy: -357.466 Base-Backbone interact. energy: -1.683 local terms energy: -359.106013 where: bonds (distance) C4'-P energy: -60.197 bonds (distance) P-C4' energy: -72.758 flat angles C4'-P-C4' energy: -69.673 flat angles P-C4'-P energy: -54.200 tors. eta vs tors. theta energy: -102.278 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -1110.413031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.413031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.388839 (E_RNA) where: Base-Base interactions energy: -781.981 where: short stacking energy: -324.074 Base-Backbone interact. energy: -0.015 local terms energy: -329.392839 where: bonds (distance) C4'-P energy: -64.001 bonds (distance) P-C4' energy: -72.074 flat angles C4'-P-C4' energy: -64.871 flat angles P-C4'-P energy: -42.489 tors. eta vs tors. theta energy: -85.958 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -1082.885482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.885482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.564321 (E_RNA) where: Base-Base interactions energy: -755.100 where: short stacking energy: -322.404 Base-Backbone interact. energy: -0.700 local terms energy: -328.763912 where: bonds (distance) C4'-P energy: -49.969 bonds (distance) P-C4' energy: -64.552 flat angles C4'-P-C4' energy: -69.599 flat angles P-C4'-P energy: -54.134 tors. eta vs tors. theta energy: -90.510 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -1061.105717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.105717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.726805 (E_RNA) where: Base-Base interactions energy: -747.757 where: short stacking energy: -310.881 Base-Backbone interact. energy: -1.781 local terms energy: -312.188582 where: bonds (distance) C4'-P energy: -58.740 bonds (distance) P-C4' energy: -58.658 flat angles C4'-P-C4' energy: -72.539 flat angles P-C4'-P energy: -27.915 tors. eta vs tors. theta energy: -94.336 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -1025.242174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.242174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.742341 (E_RNA) where: Base-Base interactions energy: -729.270 where: short stacking energy: -283.850 Base-Backbone interact. energy: 1.368 local terms energy: -297.840364 where: bonds (distance) C4'-P energy: -61.899 bonds (distance) P-C4' energy: -57.151 flat angles C4'-P-C4' energy: -58.329 flat angles P-C4'-P energy: -43.807 tors. eta vs tors. theta energy: -76.654 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1355.793406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.793406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.193650 (E_RNA) where: Base-Base interactions energy: -927.388 where: short stacking energy: -409.713 Base-Backbone interact. energy: -2.957 local terms energy: -425.848355 where: bonds (distance) C4'-P energy: -81.181 bonds (distance) P-C4' energy: -77.151 flat angles C4'-P-C4' energy: -88.070 flat angles P-C4'-P energy: -61.369 tors. eta vs tors. theta energy: -118.077 Dist. restrs. and SS energy: 0.400 (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: 170 Temperature: 0.950000 Total energy: -1317.359102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.359102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.457519 (E_RNA) where: Base-Base interactions energy: -893.107 where: short stacking energy: -407.456 Base-Backbone interact. energy: -0.216 local terms energy: -425.133759 where: bonds (distance) C4'-P energy: -78.368 bonds (distance) P-C4' energy: -67.552 flat angles C4'-P-C4' energy: -87.863 flat angles P-C4'-P energy: -70.365 tors. eta vs tors. theta energy: -120.987 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -1260.751963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.751963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.333758 (E_RNA) where: Base-Base interactions energy: -850.925 where: short stacking energy: -363.604 Base-Backbone interact. energy: -0.316 local terms energy: -410.092572 where: bonds (distance) C4'-P energy: -74.920 bonds (distance) P-C4' energy: -74.396 flat angles C4'-P-C4' energy: -95.991 flat angles P-C4'-P energy: -56.988 tors. eta vs tors. theta energy: -107.798 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -1247.040024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.040024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.767538 (E_RNA) where: Base-Base interactions energy: -852.914 where: short stacking energy: -367.136 Base-Backbone interact. energy: -1.190 local terms energy: -393.663210 where: bonds (distance) C4'-P energy: -65.924 bonds (distance) P-C4' energy: -84.534 flat angles C4'-P-C4' energy: -76.240 flat angles P-C4'-P energy: -54.820 tors. eta vs tors. theta energy: -112.145 Dist. restrs. and SS energy: 0.728 (S_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: 170 Temperature: 1.100000 Total energy: -1204.399445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.399445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.734696 (E_RNA) where: Base-Base interactions energy: -842.393 where: short stacking energy: -354.852 Base-Backbone interact. energy: 0.334 local terms energy: -363.675957 where: bonds (distance) C4'-P energy: -58.809 bonds (distance) P-C4' energy: -68.885 flat angles C4'-P-C4' energy: -78.273 flat angles P-C4'-P energy: -60.223 tors. eta vs tors. theta energy: -97.487 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -1151.692523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.692523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.904814 (E_RNA) where: Base-Base interactions energy: -808.318 where: short stacking energy: -332.342 Base-Backbone interact. energy: 0.464 local terms energy: -345.050637 where: bonds (distance) C4'-P energy: -50.928 bonds (distance) P-C4' energy: -74.968 flat angles C4'-P-C4' energy: -74.406 flat angles P-C4'-P energy: -52.809 tors. eta vs tors. theta energy: -91.940 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -1128.943149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.943149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.480790 (E_RNA) where: Base-Base interactions energy: -788.857 where: short stacking energy: -332.870 Base-Backbone interact. energy: -0.452 local terms energy: -340.172330 where: bonds (distance) C4'-P energy: -69.248 bonds (distance) P-C4' energy: -67.426 flat angles C4'-P-C4' energy: -65.536 flat angles P-C4'-P energy: -45.850 tors. eta vs tors. theta energy: -92.113 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -1099.141074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.141074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.134216 (E_RNA) where: Base-Base interactions energy: -764.464 where: short stacking energy: -331.420 Base-Backbone interact. energy: -1.176 local terms energy: -334.494251 where: bonds (distance) C4'-P energy: -62.157 bonds (distance) P-C4' energy: -62.121 flat angles C4'-P-C4' energy: -67.626 flat angles P-C4'-P energy: -49.143 tors. eta vs tors. theta energy: -93.446 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -1090.172701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.172701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.426058 (E_RNA) where: Base-Base interactions energy: -776.288 where: short stacking energy: -312.659 Base-Backbone interact. energy: -0.701 local terms energy: -314.437427 where: bonds (distance) C4'-P energy: -50.956 bonds (distance) P-C4' energy: -57.468 flat angles C4'-P-C4' energy: -62.796 flat angles P-C4'-P energy: -54.197 tors. eta vs tors. theta energy: -89.020 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -1035.155701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.155701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.170592 (E_RNA) where: Base-Base interactions energy: -722.156 where: short stacking energy: -297.773 Base-Backbone interact. energy: -0.387 local terms energy: -313.627150 where: bonds (distance) C4'-P energy: -49.727 bonds (distance) P-C4' energy: -65.397 flat angles C4'-P-C4' energy: -71.838 flat angles P-C4'-P energy: -44.140 tors. eta vs tors. theta energy: -82.525 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1358.436976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.436976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.298867 (E_RNA) where: Base-Base interactions energy: -926.882 where: short stacking energy: -409.920 Base-Backbone interact. energy: -0.931 local terms energy: -431.485780 where: bonds (distance) C4'-P energy: -83.023 bonds (distance) P-C4' energy: -72.128 flat angles C4'-P-C4' energy: -84.922 flat angles P-C4'-P energy: -62.816 tors. eta vs tors. theta energy: -128.597 Dist. restrs. and SS energy: 0.862 (S_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: 171 Temperature: 0.950000 Total energy: -1304.563560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.563560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.008726 (E_RNA) where: Base-Base interactions energy: -906.489 where: short stacking energy: -409.847 Base-Backbone interact. energy: 0.717 local terms energy: -399.236407 where: bonds (distance) C4'-P energy: -69.594 bonds (distance) P-C4' energy: -61.225 flat angles C4'-P-C4' energy: -83.584 flat angles P-C4'-P energy: -59.840 tors. eta vs tors. theta energy: -124.993 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -1278.983286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.983286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.649539 (E_RNA) where: Base-Base interactions energy: -883.249 where: short stacking energy: -398.014 Base-Backbone interact. energy: -0.344 local terms energy: -396.056208 where: bonds (distance) C4'-P energy: -65.239 bonds (distance) P-C4' energy: -72.755 flat angles C4'-P-C4' energy: -81.713 flat angles P-C4'-P energy: -64.911 tors. eta vs tors. theta energy: -111.438 Dist. restrs. and SS energy: 0.666 (S_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: 171 Temperature: 1.050000 Total energy: -1253.311968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.311968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.596401 (E_RNA) where: Base-Base interactions energy: -862.985 where: short stacking energy: -381.655 Base-Backbone interact. energy: -0.949 local terms energy: -390.661822 where: bonds (distance) C4'-P energy: -71.963 bonds (distance) P-C4' energy: -70.080 flat angles C4'-P-C4' energy: -84.265 flat angles P-C4'-P energy: -50.246 tors. eta vs tors. theta energy: -114.107 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -1193.642188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.642188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.154708 (E_RNA) where: Base-Base interactions energy: -831.970 where: short stacking energy: -362.654 Base-Backbone interact. energy: -1.249 local terms energy: -360.935834 where: bonds (distance) C4'-P energy: -60.761 bonds (distance) P-C4' energy: -71.868 flat angles C4'-P-C4' energy: -85.498 flat angles P-C4'-P energy: -51.515 tors. eta vs tors. theta energy: -91.293 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -1154.594670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.594670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.947219 (E_RNA) where: Base-Base interactions energy: -794.605 where: short stacking energy: -338.844 Base-Backbone interact. energy: -0.120 local terms energy: -360.222102 where: bonds (distance) C4'-P energy: -62.105 bonds (distance) P-C4' energy: -62.643 flat angles C4'-P-C4' energy: -79.541 flat angles P-C4'-P energy: -54.754 tors. eta vs tors. theta energy: -101.180 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -1108.558883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.558883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.601892 (E_RNA) where: Base-Base interactions energy: -755.915 where: short stacking energy: -308.536 Base-Backbone interact. energy: -0.018 local terms energy: -353.668922 where: bonds (distance) C4'-P energy: -68.931 bonds (distance) P-C4' energy: -71.963 flat angles C4'-P-C4' energy: -74.607 flat angles P-C4'-P energy: -50.097 tors. eta vs tors. theta energy: -88.071 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -1084.699792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.699792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.836326 (E_RNA) where: Base-Base interactions energy: -753.892 where: short stacking energy: -321.060 Base-Backbone interact. energy: -1.118 local terms energy: -330.826055 where: bonds (distance) C4'-P energy: -63.025 bonds (distance) P-C4' energy: -53.421 flat angles C4'-P-C4' energy: -76.689 flat angles P-C4'-P energy: -46.208 tors. eta vs tors. theta energy: -91.483 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -1019.032957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.032957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.696767 (E_RNA) where: Base-Base interactions energy: -695.219 where: short stacking energy: -291.809 Base-Backbone interact. energy: -1.017 local terms energy: -323.460752 where: bonds (distance) C4'-P energy: -61.437 bonds (distance) P-C4' energy: -70.938 flat angles C4'-P-C4' energy: -66.508 flat angles P-C4'-P energy: -44.057 tors. eta vs tors. theta energy: -80.521 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -1002.239092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.239092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.724398 (E_RNA) where: Base-Base interactions energy: -703.688 where: short stacking energy: -286.103 Base-Backbone interact. energy: -0.315 local terms energy: -298.721995 where: bonds (distance) C4'-P energy: -52.606 bonds (distance) P-C4' energy: -49.205 flat angles C4'-P-C4' energy: -68.566 flat angles P-C4'-P energy: -51.979 tors. eta vs tors. theta energy: -76.366 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1367.651260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.651260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.860216 (E_RNA) where: Base-Base interactions energy: -931.046 where: short stacking energy: -418.393 Base-Backbone interact. energy: -1.893 local terms energy: -435.921349 where: bonds (distance) C4'-P energy: -77.200 bonds (distance) P-C4' energy: -74.630 flat angles C4'-P-C4' energy: -89.940 flat angles P-C4'-P energy: -66.343 tors. eta vs tors. theta energy: -127.808 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1314.771641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.771641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.797223 (E_RNA) where: Base-Base interactions energy: -895.695 where: short stacking energy: -412.344 Base-Backbone interact. energy: -0.251 local terms energy: -419.850900 where: bonds (distance) C4'-P energy: -81.608 bonds (distance) P-C4' energy: -65.120 flat angles C4'-P-C4' energy: -89.395 flat angles P-C4'-P energy: -60.843 tors. eta vs tors. theta energy: -122.884 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -1285.450926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.450926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.663341 (E_RNA) where: Base-Base interactions energy: -865.531 where: short stacking energy: -389.332 Base-Backbone interact. energy: -0.808 local terms energy: -420.324295 where: bonds (distance) C4'-P energy: -65.704 bonds (distance) P-C4' energy: -74.699 flat angles C4'-P-C4' energy: -94.438 flat angles P-C4'-P energy: -64.909 tors. eta vs tors. theta energy: -120.575 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -1240.092174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.092174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.656832 (E_RNA) where: Base-Base interactions energy: -846.274 where: short stacking energy: -373.819 Base-Backbone interact. energy: -0.581 local terms energy: -393.802629 where: bonds (distance) C4'-P energy: -71.266 bonds (distance) P-C4' energy: -75.565 flat angles C4'-P-C4' energy: -81.662 flat angles P-C4'-P energy: -52.169 tors. eta vs tors. theta energy: -113.140 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -1190.379679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.379679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.168896 (E_RNA) where: Base-Base interactions energy: -805.939 where: short stacking energy: -346.954 Base-Backbone interact. energy: -0.334 local terms energy: -384.895703 where: bonds (distance) C4'-P energy: -68.322 bonds (distance) P-C4' energy: -69.254 flat angles C4'-P-C4' energy: -84.609 flat angles P-C4'-P energy: -61.001 tors. eta vs tors. theta energy: -101.711 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -1163.622960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.622960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.501206 (E_RNA) where: Base-Base interactions energy: -814.552 where: short stacking energy: -353.915 Base-Backbone interact. energy: 0.500 local terms energy: -350.449142 where: bonds (distance) C4'-P energy: -69.811 bonds (distance) P-C4' energy: -54.138 flat angles C4'-P-C4' energy: -76.446 flat angles P-C4'-P energy: -53.400 tors. eta vs tors. theta energy: -96.654 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -1094.595415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.595415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.526481 (E_RNA) where: Base-Base interactions energy: -754.448 where: short stacking energy: -329.121 Base-Backbone interact. energy: -1.030 local terms energy: -340.048426 where: bonds (distance) C4'-P energy: -54.243 bonds (distance) P-C4' energy: -58.515 flat angles C4'-P-C4' energy: -86.246 flat angles P-C4'-P energy: -55.588 tors. eta vs tors. theta energy: -85.457 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -1084.707740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.707740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.465860 (E_RNA) where: Base-Base interactions energy: -765.172 where: short stacking energy: -323.748 Base-Backbone interact. energy: -0.598 local terms energy: -319.696384 where: bonds (distance) C4'-P energy: -65.654 bonds (distance) P-C4' energy: -50.081 flat angles C4'-P-C4' energy: -71.452 flat angles P-C4'-P energy: -50.975 tors. eta vs tors. theta energy: -81.535 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -1041.988533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.988533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.360154 (E_RNA) where: Base-Base interactions energy: -728.126 where: short stacking energy: -306.069 Base-Backbone interact. energy: -1.847 local terms energy: -314.386568 where: bonds (distance) C4'-P energy: -46.221 bonds (distance) P-C4' energy: -61.886 flat angles C4'-P-C4' energy: -71.249 flat angles P-C4'-P energy: -47.006 tors. eta vs tors. theta energy: -88.023 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -986.743869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.743869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.921402 (E_RNA) where: Base-Base interactions energy: -680.273 where: short stacking energy: -265.710 Base-Backbone interact. energy: 3.600 local terms energy: -312.248708 where: bonds (distance) C4'-P energy: -63.235 bonds (distance) P-C4' energy: -65.542 flat angles C4'-P-C4' energy: -73.653 flat angles P-C4'-P energy: -51.686 tors. eta vs tors. theta energy: -58.133 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1368.992124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.992124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.621845 (E_RNA) where: Base-Base interactions energy: -941.897 where: short stacking energy: -425.529 Base-Backbone interact. energy: -3.059 local terms energy: -424.665305 where: bonds (distance) C4'-P energy: -77.640 bonds (distance) P-C4' energy: -72.556 flat angles C4'-P-C4' energy: -90.942 flat angles P-C4'-P energy: -59.174 tors. eta vs tors. theta energy: -124.353 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -1327.410877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.410877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.220608 (E_RNA) where: Base-Base interactions energy: -899.672 where: short stacking energy: -395.428 Base-Backbone interact. energy: -0.276 local terms energy: -428.272518 where: bonds (distance) C4'-P energy: -76.700 bonds (distance) P-C4' energy: -78.916 flat angles C4'-P-C4' energy: -88.603 flat angles P-C4'-P energy: -61.471 tors. eta vs tors. theta energy: -122.582 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -1284.711727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.711727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.276081 (E_RNA) where: Base-Base interactions energy: -885.814 where: short stacking energy: -395.552 Base-Backbone interact. energy: -0.533 local terms energy: -398.929255 where: bonds (distance) C4'-P energy: -66.862 bonds (distance) P-C4' energy: -76.850 flat angles C4'-P-C4' energy: -79.011 flat angles P-C4'-P energy: -69.963 tors. eta vs tors. theta energy: -106.243 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -1223.987939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.987939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.182485 (E_RNA) where: Base-Base interactions energy: -832.123 where: short stacking energy: -367.939 Base-Backbone interact. energy: -0.770 local terms energy: -392.289244 where: bonds (distance) C4'-P energy: -55.984 bonds (distance) P-C4' energy: -77.471 flat angles C4'-P-C4' energy: -84.929 flat angles P-C4'-P energy: -63.994 tors. eta vs tors. theta energy: -109.912 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -1222.851932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.851932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.485084 (E_RNA) where: Base-Base interactions energy: -838.617 where: short stacking energy: -349.173 Base-Backbone interact. energy: -1.208 local terms energy: -383.659702 where: bonds (distance) C4'-P energy: -71.099 bonds (distance) P-C4' energy: -76.475 flat angles C4'-P-C4' energy: -79.796 flat angles P-C4'-P energy: -48.718 tors. eta vs tors. theta energy: -107.572 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -1149.023190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.023190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.037799 (E_RNA) where: Base-Base interactions energy: -789.924 where: short stacking energy: -340.163 Base-Backbone interact. energy: -2.575 local terms energy: -357.539349 where: bonds (distance) C4'-P energy: -68.571 bonds (distance) P-C4' energy: -72.386 flat angles C4'-P-C4' energy: -72.025 flat angles P-C4'-P energy: -45.423 tors. eta vs tors. theta energy: -99.134 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -1117.577898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.577898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.242158 (E_RNA) where: Base-Base interactions energy: -781.063 where: short stacking energy: -336.780 Base-Backbone interact. energy: 0.906 local terms energy: -339.085158 where: bonds (distance) C4'-P energy: -53.440 bonds (distance) P-C4' energy: -66.542 flat angles C4'-P-C4' energy: -84.873 flat angles P-C4'-P energy: -44.717 tors. eta vs tors. theta energy: -89.513 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -1096.637629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.637629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.736333 (E_RNA) where: Base-Base interactions energy: -755.970 where: short stacking energy: -332.134 Base-Backbone interact. energy: -2.605 local terms energy: -339.161622 where: bonds (distance) C4'-P energy: -55.019 bonds (distance) P-C4' energy: -62.963 flat angles C4'-P-C4' energy: -78.255 flat angles P-C4'-P energy: -47.105 tors. eta vs tors. theta energy: -95.820 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -1060.416610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.416610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.556862 (E_RNA) where: Base-Base interactions energy: -735.713 where: short stacking energy: -320.875 Base-Backbone interact. energy: -0.783 local terms energy: -325.061068 where: bonds (distance) C4'-P energy: -55.042 bonds (distance) P-C4' energy: -62.220 flat angles C4'-P-C4' energy: -68.258 flat angles P-C4'-P energy: -50.755 tors. eta vs tors. theta energy: -88.786 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -993.217964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.217964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.622666 (E_RNA) where: Base-Base interactions energy: -714.529 where: short stacking energy: -291.053 Base-Backbone interact. energy: -1.531 local terms energy: -278.562449 where: bonds (distance) C4'-P energy: -52.884 bonds (distance) P-C4' energy: -58.996 flat angles C4'-P-C4' energy: -55.487 flat angles P-C4'-P energy: -41.210 tors. eta vs tors. theta energy: -69.986 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1346.579553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.579553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.410534 (E_RNA) where: Base-Base interactions energy: -911.270 where: short stacking energy: -398.532 Base-Backbone interact. energy: -0.162 local terms energy: -435.977990 where: bonds (distance) C4'-P energy: -77.859 bonds (distance) P-C4' energy: -80.615 flat angles C4'-P-C4' energy: -96.200 flat angles P-C4'-P energy: -63.593 tors. eta vs tors. theta energy: -117.710 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -1338.466808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.466808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.748152 (E_RNA) where: Base-Base interactions energy: -921.626 where: short stacking energy: -414.185 Base-Backbone interact. energy: -1.209 local terms energy: -415.913063 where: bonds (distance) C4'-P energy: -63.104 bonds (distance) P-C4' energy: -77.127 flat angles C4'-P-C4' energy: -86.750 flat angles P-C4'-P energy: -61.586 tors. eta vs tors. theta energy: -127.345 Dist. restrs. and SS energy: 0.281 (S_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: 174 Temperature: 1.000000 Total energy: -1320.415774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.415774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.813897 (E_RNA) where: Base-Base interactions energy: -908.516 where: short stacking energy: -406.509 Base-Backbone interact. energy: 0.005 local terms energy: -412.303268 where: bonds (distance) C4'-P energy: -70.102 bonds (distance) P-C4' energy: -79.859 flat angles C4'-P-C4' energy: -81.459 flat angles P-C4'-P energy: -52.821 tors. eta vs tors. theta energy: -128.062 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -1215.448177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.448177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.855384 (E_RNA) where: Base-Base interactions energy: -862.037 where: short stacking energy: -368.625 Base-Backbone interact. energy: 0.693 local terms energy: -355.511758 where: bonds (distance) C4'-P energy: -67.830 bonds (distance) P-C4' energy: -56.898 flat angles C4'-P-C4' energy: -82.229 flat angles P-C4'-P energy: -45.951 tors. eta vs tors. theta energy: -102.604 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -1212.320847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.320847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.948824 (E_RNA) where: Base-Base interactions energy: -843.782 where: short stacking energy: -362.438 Base-Backbone interact. energy: 0.233 local terms energy: -369.400073 where: bonds (distance) C4'-P energy: -61.847 bonds (distance) P-C4' energy: -69.651 flat angles C4'-P-C4' energy: -81.028 flat angles P-C4'-P energy: -58.690 tors. eta vs tors. theta energy: -98.183 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -1167.744047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.744047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.095684 (E_RNA) where: Base-Base interactions energy: -804.878 where: short stacking energy: -348.451 Base-Backbone interact. energy: -0.468 local terms energy: -362.749356 where: bonds (distance) C4'-P energy: -73.096 bonds (distance) P-C4' energy: -65.708 flat angles C4'-P-C4' energy: -77.138 flat angles P-C4'-P energy: -59.442 tors. eta vs tors. theta energy: -87.365 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -1151.001086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.001086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.243050 (E_RNA) where: Base-Base interactions energy: -786.723 where: short stacking energy: -350.171 Base-Backbone interact. energy: -0.337 local terms energy: -365.183340 where: bonds (distance) C4'-P energy: -63.601 bonds (distance) P-C4' energy: -67.032 flat angles C4'-P-C4' energy: -76.133 flat angles P-C4'-P energy: -50.615 tors. eta vs tors. theta energy: -107.803 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -1090.882747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.882747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.473651 (E_RNA) where: Base-Base interactions energy: -762.708 where: short stacking energy: -320.608 Base-Backbone interact. energy: -1.032 local terms energy: -327.733428 where: bonds (distance) C4'-P energy: -62.052 bonds (distance) P-C4' energy: -57.054 flat angles C4'-P-C4' energy: -67.679 flat angles P-C4'-P energy: -56.323 tors. eta vs tors. theta energy: -84.626 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -1061.940614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.940614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.229009 (E_RNA) where: Base-Base interactions energy: -737.090 where: short stacking energy: -303.574 Base-Backbone interact. energy: -1.138 local terms energy: -325.000482 where: bonds (distance) C4'-P energy: -63.320 bonds (distance) P-C4' energy: -72.364 flat angles C4'-P-C4' energy: -68.951 flat angles P-C4'-P energy: -48.582 tors. eta vs tors. theta energy: -71.783 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -1008.664529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.664529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.696519 (E_RNA) where: Base-Base interactions energy: -731.288 where: short stacking energy: -275.384 Base-Backbone interact. energy: 0.737 local terms energy: -279.145997 where: bonds (distance) C4'-P energy: -66.308 bonds (distance) P-C4' energy: -53.949 flat angles C4'-P-C4' energy: -57.363 flat angles P-C4'-P energy: -36.807 tors. eta vs tors. theta energy: -64.719 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1354.997976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.997976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.806363 (E_RNA) where: Base-Base interactions energy: -938.528 where: short stacking energy: -418.077 Base-Backbone interact. energy: -0.431 local terms energy: -416.846818 where: bonds (distance) C4'-P energy: -70.395 bonds (distance) P-C4' energy: -74.488 flat angles C4'-P-C4' energy: -81.465 flat angles P-C4'-P energy: -65.835 tors. eta vs tors. theta energy: -124.664 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -1337.489628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.489628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.472296 (E_RNA) where: Base-Base interactions energy: -908.721 where: short stacking energy: -428.181 Base-Backbone interact. energy: -0.185 local terms energy: -429.567014 where: bonds (distance) C4'-P energy: -66.160 bonds (distance) P-C4' energy: -84.990 flat angles C4'-P-C4' energy: -82.500 flat angles P-C4'-P energy: -60.549 tors. eta vs tors. theta energy: -135.368 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -1253.726658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.726658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.109495 (E_RNA) where: Base-Base interactions energy: -865.664 where: short stacking energy: -375.061 Base-Backbone interact. energy: 2.174 local terms energy: -390.619848 where: bonds (distance) C4'-P energy: -71.404 bonds (distance) P-C4' energy: -77.576 flat angles C4'-P-C4' energy: -76.478 flat angles P-C4'-P energy: -52.010 tors. eta vs tors. theta energy: -113.152 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -1232.702661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.702661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.489214 (E_RNA) where: Base-Base interactions energy: -866.058 where: short stacking energy: -371.151 Base-Backbone interact. energy: -0.476 local terms energy: -366.954903 where: bonds (distance) C4'-P energy: -65.512 bonds (distance) P-C4' energy: -65.854 flat angles C4'-P-C4' energy: -88.882 flat angles P-C4'-P energy: -51.927 tors. eta vs tors. theta energy: -94.780 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -1179.719440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.719440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.644545 (E_RNA) where: Base-Base interactions energy: -806.754 where: short stacking energy: -340.541 Base-Backbone interact. energy: 0.943 local terms energy: -374.833253 where: bonds (distance) C4'-P energy: -65.076 bonds (distance) P-C4' energy: -75.289 flat angles C4'-P-C4' energy: -83.140 flat angles P-C4'-P energy: -57.221 tors. eta vs tors. theta energy: -94.107 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -1186.121094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.121094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.543318 (E_RNA) where: Base-Base interactions energy: -817.693 where: short stacking energy: -343.633 Base-Backbone interact. energy: -0.301 local terms energy: -368.548492 where: bonds (distance) C4'-P energy: -72.038 bonds (distance) P-C4' energy: -72.986 flat angles C4'-P-C4' energy: -70.928 flat angles P-C4'-P energy: -54.322 tors. eta vs tors. theta energy: -98.275 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -1112.770273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.770273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.705328 (E_RNA) where: Base-Base interactions energy: -779.800 where: short stacking energy: -341.541 Base-Backbone interact. energy: 0.126 local terms energy: -334.031348 where: bonds (distance) C4'-P energy: -59.805 bonds (distance) P-C4' energy: -56.749 flat angles C4'-P-C4' energy: -83.271 flat angles P-C4'-P energy: -43.499 tors. eta vs tors. theta energy: -90.707 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -1090.003435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.003435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.438303 (E_RNA) where: Base-Base interactions energy: -766.375 where: short stacking energy: -320.663 Base-Backbone interact. energy: 1.323 local terms energy: -326.386003 where: bonds (distance) C4'-P energy: -69.836 bonds (distance) P-C4' energy: -57.746 flat angles C4'-P-C4' energy: -69.228 flat angles P-C4'-P energy: -44.734 tors. eta vs tors. theta energy: -84.842 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -1092.803826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.803826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.741686 (E_RNA) where: Base-Base interactions energy: -737.569 where: short stacking energy: -314.178 Base-Backbone interact. energy: -1.219 local terms energy: -354.953734 where: bonds (distance) C4'-P energy: -62.331 bonds (distance) P-C4' energy: -74.119 flat angles C4'-P-C4' energy: -76.121 flat angles P-C4'-P energy: -56.053 tors. eta vs tors. theta energy: -86.329 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -1012.384082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.384082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.698289 (E_RNA) where: Base-Base interactions energy: -709.974 where: short stacking energy: -302.685 Base-Backbone interact. energy: -1.066 local terms energy: -302.658614 where: bonds (distance) C4'-P energy: -43.399 bonds (distance) P-C4' energy: -56.856 flat angles C4'-P-C4' energy: -74.152 flat angles P-C4'-P energy: -46.434 tors. eta vs tors. theta energy: -81.818 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1362.412766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.412766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.946263 (E_RNA) where: Base-Base interactions energy: -946.661 where: short stacking energy: -421.441 Base-Backbone interact. energy: -0.471 local terms energy: -415.814462 where: bonds (distance) C4'-P energy: -74.626 bonds (distance) P-C4' energy: -65.147 flat angles C4'-P-C4' energy: -83.609 flat angles P-C4'-P energy: -66.760 tors. eta vs tors. theta energy: -125.673 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -1342.340392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.340392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.797499 (E_RNA) where: Base-Base interactions energy: -907.348 where: short stacking energy: -405.849 Base-Backbone interact. energy: -0.845 local terms energy: -434.603891 where: bonds (distance) C4'-P energy: -75.742 bonds (distance) P-C4' energy: -79.801 flat angles C4'-P-C4' energy: -88.655 flat angles P-C4'-P energy: -66.836 tors. eta vs tors. theta energy: -123.570 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -1282.940258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.940258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.498640 (E_RNA) where: Base-Base interactions energy: -871.934 where: short stacking energy: -367.361 Base-Backbone interact. energy: -1.907 local terms energy: -409.657961 where: bonds (distance) C4'-P energy: -75.313 bonds (distance) P-C4' energy: -71.413 flat angles C4'-P-C4' energy: -90.535 flat angles P-C4'-P energy: -66.777 tors. eta vs tors. theta energy: -105.620 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -1213.983143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.983143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.486735 (E_RNA) where: Base-Base interactions energy: -854.445 where: short stacking energy: -358.602 Base-Backbone interact. energy: -3.954 local terms energy: -356.087606 where: bonds (distance) C4'-P energy: -66.531 bonds (distance) P-C4' energy: -58.684 flat angles C4'-P-C4' energy: -85.979 flat angles P-C4'-P energy: -51.344 tors. eta vs tors. theta energy: -93.550 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -1202.755910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.755910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.997648 (E_RNA) where: Base-Base interactions energy: -831.121 where: short stacking energy: -351.722 Base-Backbone interact. energy: -0.124 local terms energy: -371.752227 where: bonds (distance) C4'-P energy: -66.418 bonds (distance) P-C4' energy: -65.790 flat angles C4'-P-C4' energy: -79.743 flat angles P-C4'-P energy: -56.580 tors. eta vs tors. theta energy: -103.221 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -1169.657883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.657883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.638274 (E_RNA) where: Base-Base interactions energy: -803.339 where: short stacking energy: -341.350 Base-Backbone interact. energy: 1.184 local terms energy: -368.484065 where: bonds (distance) C4'-P energy: -75.242 bonds (distance) P-C4' energy: -74.332 flat angles C4'-P-C4' energy: -74.511 flat angles P-C4'-P energy: -49.259 tors. eta vs tors. theta energy: -95.140 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -1088.956615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.956615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.671286 (E_RNA) where: Base-Base interactions energy: -752.460 where: short stacking energy: -300.850 Base-Backbone interact. energy: -0.076 local terms energy: -337.135250 where: bonds (distance) C4'-P energy: -71.902 bonds (distance) P-C4' energy: -73.539 flat angles C4'-P-C4' energy: -67.037 flat angles P-C4'-P energy: -40.093 tors. eta vs tors. theta energy: -84.563 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -1088.728859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.728859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.977759 (E_RNA) where: Base-Base interactions energy: -747.648 where: short stacking energy: -301.368 Base-Backbone interact. energy: 0.417 local terms energy: -342.747551 where: bonds (distance) C4'-P energy: -56.714 bonds (distance) P-C4' energy: -69.018 flat angles C4'-P-C4' energy: -68.851 flat angles P-C4'-P energy: -55.305 tors. eta vs tors. theta energy: -92.860 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -1046.805351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.805351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.185837 (E_RNA) where: Base-Base interactions energy: -734.091 where: short stacking energy: -291.112 Base-Backbone interact. energy: -0.566 local terms energy: -313.528047 where: bonds (distance) C4'-P energy: -67.512 bonds (distance) P-C4' energy: -50.518 flat angles C4'-P-C4' energy: -64.174 flat angles P-C4'-P energy: -46.502 tors. eta vs tors. theta energy: -84.822 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -1019.387048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.387048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.172260 (E_RNA) where: Base-Base interactions energy: -717.072 where: short stacking energy: -306.718 Base-Backbone interact. energy: -3.068 local terms energy: -300.032641 where: bonds (distance) C4'-P energy: -57.218 bonds (distance) P-C4' energy: -62.062 flat angles C4'-P-C4' energy: -64.248 flat angles P-C4'-P energy: -37.903 tors. eta vs tors. theta energy: -78.602 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1369.708925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.708925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.359888 (E_RNA) where: Base-Base interactions energy: -934.691 where: short stacking energy: -446.423 Base-Backbone interact. energy: -0.847 local terms energy: -434.822299 where: bonds (distance) C4'-P energy: -75.657 bonds (distance) P-C4' energy: -79.921 flat angles C4'-P-C4' energy: -83.246 flat angles P-C4'-P energy: -69.018 tors. eta vs tors. theta energy: -126.980 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -1292.557682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.557682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.787513 (E_RNA) where: Base-Base interactions energy: -898.112 where: short stacking energy: -386.671 Base-Backbone interact. energy: -0.546 local terms energy: -396.129438 where: bonds (distance) C4'-P energy: -72.780 bonds (distance) P-C4' energy: -70.202 flat angles C4'-P-C4' energy: -82.867 flat angles P-C4'-P energy: -60.168 tors. eta vs tors. theta energy: -110.114 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -1266.903112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.903112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.511293 (E_RNA) where: Base-Base interactions energy: -856.606 where: short stacking energy: -388.528 Base-Backbone interact. energy: -2.057 local terms energy: -409.847409 where: bonds (distance) C4'-P energy: -79.017 bonds (distance) P-C4' energy: -75.156 flat angles C4'-P-C4' energy: -83.238 flat angles P-C4'-P energy: -62.308 tors. eta vs tors. theta energy: -110.128 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -1239.267764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.267764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.521655 (E_RNA) where: Base-Base interactions energy: -859.458 where: short stacking energy: -373.217 Base-Backbone interact. energy: -0.555 local terms energy: -380.508540 where: bonds (distance) C4'-P energy: -76.578 bonds (distance) P-C4' energy: -64.964 flat angles C4'-P-C4' energy: -81.572 flat angles P-C4'-P energy: -50.303 tors. eta vs tors. theta energy: -107.091 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -1198.196537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.196537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.101691 (E_RNA) where: Base-Base interactions energy: -829.792 where: short stacking energy: -339.641 Base-Backbone interact. energy: -2.630 local terms energy: -366.679378 where: bonds (distance) C4'-P energy: -68.485 bonds (distance) P-C4' energy: -73.923 flat angles C4'-P-C4' energy: -76.199 flat angles P-C4'-P energy: -50.940 tors. eta vs tors. theta energy: -97.132 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -1160.275187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.275187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.135547 (E_RNA) where: Base-Base interactions energy: -808.589 where: short stacking energy: -338.626 Base-Backbone interact. energy: -1.155 local terms energy: -351.392482 where: bonds (distance) C4'-P energy: -62.292 bonds (distance) P-C4' energy: -65.788 flat angles C4'-P-C4' energy: -68.823 flat angles P-C4'-P energy: -51.939 tors. eta vs tors. theta energy: -102.550 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -1097.095633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.095633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.920576 (E_RNA) where: Base-Base interactions energy: -760.778 where: short stacking energy: -307.557 Base-Backbone interact. energy: -0.243 local terms energy: -336.900139 where: bonds (distance) C4'-P energy: -66.111 bonds (distance) P-C4' energy: -71.860 flat angles C4'-P-C4' energy: -67.528 flat angles P-C4'-P energy: -39.780 tors. eta vs tors. theta energy: -91.621 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -1058.247975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.247975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.020039 (E_RNA) where: Base-Base interactions energy: -741.932 where: short stacking energy: -306.049 Base-Backbone interact. energy: -1.126 local terms energy: -315.961982 where: bonds (distance) C4'-P energy: -65.608 bonds (distance) P-C4' energy: -59.748 flat angles C4'-P-C4' energy: -67.084 flat angles P-C4'-P energy: -42.512 tors. eta vs tors. theta energy: -81.009 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -1030.484374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.484374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.944811 (E_RNA) where: Base-Base interactions energy: -697.857 where: short stacking energy: -292.963 Base-Backbone interact. energy: -0.683 local terms energy: -333.404155 where: bonds (distance) C4'-P energy: -71.798 bonds (distance) P-C4' energy: -67.438 flat angles C4'-P-C4' energy: -62.271 flat angles P-C4'-P energy: -56.332 tors. eta vs tors. theta energy: -75.565 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -1008.344690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.344690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.121486 (E_RNA) where: Base-Base interactions energy: -711.754 where: short stacking energy: -294.590 Base-Backbone interact. energy: 0.603 local terms energy: -297.970475 where: bonds (distance) C4'-P energy: -57.799 bonds (distance) P-C4' energy: -54.402 flat angles C4'-P-C4' energy: -65.763 flat angles P-C4'-P energy: -47.734 tors. eta vs tors. theta energy: -72.274 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1371.401339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.401339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.762213 (E_RNA) where: Base-Base interactions energy: -933.081 where: short stacking energy: -430.943 Base-Backbone interact. energy: -0.085 local terms energy: -438.595523 where: bonds (distance) C4'-P energy: -81.180 bonds (distance) P-C4' energy: -73.648 flat angles C4'-P-C4' energy: -91.445 flat angles P-C4'-P energy: -63.548 tors. eta vs tors. theta energy: -128.774 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -1320.160178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.160178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.387245 (E_RNA) where: Base-Base interactions energy: -909.407 where: short stacking energy: -395.805 Base-Backbone interact. energy: -0.568 local terms energy: -410.412403 where: bonds (distance) C4'-P energy: -71.377 bonds (distance) P-C4' energy: -72.033 flat angles C4'-P-C4' energy: -88.884 flat angles P-C4'-P energy: -64.912 tors. eta vs tors. theta energy: -113.206 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -1277.848757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.848757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.926027 (E_RNA) where: Base-Base interactions energy: -864.665 where: short stacking energy: -391.498 Base-Backbone interact. energy: -0.568 local terms energy: -413.693794 where: bonds (distance) C4'-P energy: -70.324 bonds (distance) P-C4' energy: -70.852 flat angles C4'-P-C4' energy: -89.565 flat angles P-C4'-P energy: -62.013 tors. eta vs tors. theta energy: -120.940 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -1219.581120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.581120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.138300 (E_RNA) where: Base-Base interactions energy: -847.676 where: short stacking energy: -360.259 Base-Backbone interact. energy: 1.653 local terms energy: -374.116035 where: bonds (distance) C4'-P energy: -63.806 bonds (distance) P-C4' energy: -65.651 flat angles C4'-P-C4' energy: -84.521 flat angles P-C4'-P energy: -58.672 tors. eta vs tors. theta energy: -101.466 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -1219.318372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.318372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.831477 (E_RNA) where: Base-Base interactions energy: -843.158 where: short stacking energy: -368.046 Base-Backbone interact. energy: -1.436 local terms energy: -375.237372 where: bonds (distance) C4'-P energy: -64.263 bonds (distance) P-C4' energy: -63.675 flat angles C4'-P-C4' energy: -81.405 flat angles P-C4'-P energy: -56.944 tors. eta vs tors. theta energy: -108.949 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -1164.198008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.198008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.282511 (E_RNA) where: Base-Base interactions energy: -803.938 where: short stacking energy: -347.934 Base-Backbone interact. energy: -1.685 local terms energy: -359.659889 where: bonds (distance) C4'-P energy: -62.478 bonds (distance) P-C4' energy: -64.867 flat angles C4'-P-C4' energy: -79.421 flat angles P-C4'-P energy: -57.638 tors. eta vs tors. theta energy: -95.256 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -1121.572127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.572127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.181944 (E_RNA) where: Base-Base interactions energy: -768.280 where: short stacking energy: -312.923 Base-Backbone interact. energy: -1.703 local terms energy: -352.198721 where: bonds (distance) C4'-P energy: -65.091 bonds (distance) P-C4' energy: -61.778 flat angles C4'-P-C4' energy: -81.446 flat angles P-C4'-P energy: -59.500 tors. eta vs tors. theta energy: -84.383 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -1072.385764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.385764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.789407 (E_RNA) where: Base-Base interactions energy: -736.069 where: short stacking energy: -307.085 Base-Backbone interact. energy: 2.314 local terms energy: -340.034617 where: bonds (distance) C4'-P energy: -60.392 bonds (distance) P-C4' energy: -77.340 flat angles C4'-P-C4' energy: -68.654 flat angles P-C4'-P energy: -44.997 tors. eta vs tors. theta energy: -88.652 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -1045.537875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.537875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.463917 (E_RNA) where: Base-Base interactions energy: -702.414 where: short stacking energy: -306.950 Base-Backbone interact. energy: -1.433 local terms energy: -342.616893 where: bonds (distance) C4'-P energy: -62.703 bonds (distance) P-C4' energy: -64.827 flat angles C4'-P-C4' energy: -67.380 flat angles P-C4'-P energy: -45.697 tors. eta vs tors. theta energy: -102.009 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -1018.548816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.548816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.023571 (E_RNA) where: Base-Base interactions energy: -716.071 where: short stacking energy: -288.750 Base-Backbone interact. energy: 1.373 local terms energy: -304.325247 where: bonds (distance) C4'-P energy: -61.510 bonds (distance) P-C4' energy: -60.554 flat angles C4'-P-C4' energy: -59.326 flat angles P-C4'-P energy: -45.280 tors. eta vs tors. theta energy: -77.654 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1348.479311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.479311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.622898 (E_RNA) where: Base-Base interactions energy: -922.168 where: short stacking energy: -417.497 Base-Backbone interact. energy: -0.823 local terms energy: -425.632172 where: bonds (distance) C4'-P energy: -78.946 bonds (distance) P-C4' energy: -73.121 flat angles C4'-P-C4' energy: -93.301 flat angles P-C4'-P energy: -58.486 tors. eta vs tors. theta energy: -121.779 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -1311.127813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.127813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.484031 (E_RNA) where: Base-Base interactions energy: -902.039 where: short stacking energy: -408.297 Base-Backbone interact. energy: -0.632 local terms energy: -408.812675 where: bonds (distance) C4'-P energy: -73.132 bonds (distance) P-C4' energy: -78.056 flat angles C4'-P-C4' energy: -84.871 flat angles P-C4'-P energy: -57.259 tors. eta vs tors. theta energy: -115.494 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -1292.480150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.480150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.826209 (E_RNA) where: Base-Base interactions energy: -902.420 where: short stacking energy: -393.040 Base-Backbone interact. energy: -0.527 local terms energy: -389.878605 where: bonds (distance) C4'-P energy: -71.341 bonds (distance) P-C4' energy: -66.484 flat angles C4'-P-C4' energy: -83.320 flat angles P-C4'-P energy: -59.500 tors. eta vs tors. theta energy: -109.234 Dist. restrs. and SS energy: 0.346 (S_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: 179 Temperature: 1.050000 Total energy: -1242.902561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.902561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.286940 (E_RNA) where: Base-Base interactions energy: -850.232 where: short stacking energy: -366.082 Base-Backbone interact. energy: -0.184 local terms energy: -392.870361 where: bonds (distance) C4'-P energy: -73.772 bonds (distance) P-C4' energy: -67.120 flat angles C4'-P-C4' energy: -86.944 flat angles P-C4'-P energy: -54.708 tors. eta vs tors. theta energy: -110.325 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -1202.484984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.484984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.656923 (E_RNA) where: Base-Base interactions energy: -822.064 where: short stacking energy: -346.392 Base-Backbone interact. energy: 2.611 local terms energy: -384.204125 where: bonds (distance) C4'-P energy: -69.301 bonds (distance) P-C4' energy: -76.064 flat angles C4'-P-C4' energy: -79.289 flat angles P-C4'-P energy: -53.590 tors. eta vs tors. theta energy: -105.960 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -1160.975605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.975605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.577401 (E_RNA) where: Base-Base interactions energy: -824.312 where: short stacking energy: -341.613 Base-Backbone interact. energy: 0.072 local terms energy: -337.337106 where: bonds (distance) C4'-P energy: -67.887 bonds (distance) P-C4' energy: -51.155 flat angles C4'-P-C4' energy: -77.850 flat angles P-C4'-P energy: -52.202 tors. eta vs tors. theta energy: -88.244 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -1123.072373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.072373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.879109 (E_RNA) where: Base-Base interactions energy: -791.477 where: short stacking energy: -333.340 Base-Backbone interact. energy: -0.674 local terms energy: -331.728513 where: bonds (distance) C4'-P energy: -58.607 bonds (distance) P-C4' energy: -58.136 flat angles C4'-P-C4' energy: -74.886 flat angles P-C4'-P energy: -47.050 tors. eta vs tors. theta energy: -93.050 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -1122.207486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.207486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.451909 (E_RNA) where: Base-Base interactions energy: -780.937 where: short stacking energy: -333.260 Base-Backbone interact. energy: -0.372 local terms energy: -342.142774 where: bonds (distance) C4'-P energy: -65.408 bonds (distance) P-C4' energy: -54.660 flat angles C4'-P-C4' energy: -75.886 flat angles P-C4'-P energy: -51.986 tors. eta vs tors. theta energy: -94.202 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -1067.949274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.949274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.991973 (E_RNA) where: Base-Base interactions energy: -747.860 where: short stacking energy: -322.864 Base-Backbone interact. energy: 4.611 local terms energy: -325.743881 where: bonds (distance) C4'-P energy: -61.264 bonds (distance) P-C4' energy: -50.600 flat angles C4'-P-C4' energy: -71.871 flat angles P-C4'-P energy: -49.010 tors. eta vs tors. theta energy: -92.999 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -1012.885616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.885616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.709868 (E_RNA) where: Base-Base interactions energy: -713.002 where: short stacking energy: -296.610 Base-Backbone interact. energy: -0.666 local terms energy: -303.041390 where: bonds (distance) C4'-P energy: -45.433 bonds (distance) P-C4' energy: -53.568 flat angles C4'-P-C4' energy: -81.166 flat angles P-C4'-P energy: -49.109 tors. eta vs tors. theta energy: -73.766 Dist. restrs. and SS energy: 3.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1356.893600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.893600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.823166 (E_RNA) where: Base-Base interactions energy: -935.121 where: short stacking energy: -423.810 Base-Backbone interact. energy: -1.440 local terms energy: -421.261746 where: bonds (distance) C4'-P energy: -68.424 bonds (distance) P-C4' energy: -84.388 flat angles C4'-P-C4' energy: -93.780 flat angles P-C4'-P energy: -53.108 tors. eta vs tors. theta energy: -121.562 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -1283.110493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.110493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.089767 (E_RNA) where: Base-Base interactions energy: -885.129 where: short stacking energy: -386.076 Base-Backbone interact. energy: -1.648 local terms energy: -397.313378 where: bonds (distance) C4'-P energy: -70.813 bonds (distance) P-C4' energy: -69.565 flat angles C4'-P-C4' energy: -91.436 flat angles P-C4'-P energy: -58.622 tors. eta vs tors. theta energy: -106.878 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -1301.986747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.986747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.821233 (E_RNA) where: Base-Base interactions energy: -885.656 where: short stacking energy: -402.055 Base-Backbone interact. energy: -1.004 local terms energy: -416.161288 where: bonds (distance) C4'-P energy: -77.417 bonds (distance) P-C4' energy: -72.646 flat angles C4'-P-C4' energy: -83.729 flat angles P-C4'-P energy: -60.760 tors. eta vs tors. theta energy: -121.609 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -1247.242088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.242088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.918254 (E_RNA) where: Base-Base interactions energy: -845.877 where: short stacking energy: -363.943 Base-Backbone interact. energy: -0.962 local terms energy: -401.079271 where: bonds (distance) C4'-P energy: -73.772 bonds (distance) P-C4' energy: -70.497 flat angles C4'-P-C4' energy: -90.656 flat angles P-C4'-P energy: -54.911 tors. eta vs tors. theta energy: -111.244 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -1240.934511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.934511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.079517 (E_RNA) where: Base-Base interactions energy: -850.803 where: short stacking energy: -388.332 Base-Backbone interact. energy: -0.852 local terms energy: -390.424428 where: bonds (distance) C4'-P energy: -60.744 bonds (distance) P-C4' energy: -72.866 flat angles C4'-P-C4' energy: -85.144 flat angles P-C4'-P energy: -58.465 tors. eta vs tors. theta energy: -113.205 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -1161.022649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.022649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.383080 (E_RNA) where: Base-Base interactions energy: -804.361 where: short stacking energy: -326.083 Base-Backbone interact. energy: -1.035 local terms energy: -355.986869 where: bonds (distance) C4'-P energy: -58.536 bonds (distance) P-C4' energy: -72.974 flat angles C4'-P-C4' energy: -73.646 flat angles P-C4'-P energy: -55.276 tors. eta vs tors. theta energy: -95.555 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -1121.136824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.136824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.653723 (E_RNA) where: Base-Base interactions energy: -779.760 where: short stacking energy: -324.644 Base-Backbone interact. energy: 0.598 local terms energy: -342.491460 where: bonds (distance) C4'-P energy: -61.223 bonds (distance) P-C4' energy: -70.618 flat angles C4'-P-C4' energy: -71.513 flat angles P-C4'-P energy: -44.983 tors. eta vs tors. theta energy: -94.154 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -1076.934667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.934667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.707357 (E_RNA) where: Base-Base interactions energy: -733.566 where: short stacking energy: -306.272 Base-Backbone interact. energy: -0.013 local terms energy: -344.127672 where: bonds (distance) C4'-P energy: -54.344 bonds (distance) P-C4' energy: -76.542 flat angles C4'-P-C4' energy: -71.718 flat angles P-C4'-P energy: -58.223 tors. eta vs tors. theta energy: -83.300 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -1048.142297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.142297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.934448 (E_RNA) where: Base-Base interactions energy: -725.320 where: short stacking energy: -310.406 Base-Backbone interact. energy: -0.696 local terms energy: -322.919179 where: bonds (distance) C4'-P energy: -58.484 bonds (distance) P-C4' energy: -60.600 flat angles C4'-P-C4' energy: -83.555 flat angles P-C4'-P energy: -35.595 tors. eta vs tors. theta energy: -84.685 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -1043.253041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.253041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.559877 (E_RNA) where: Base-Base interactions energy: -737.285 where: short stacking energy: -307.098 Base-Backbone interact. energy: -1.335 local terms energy: -305.939642 where: bonds (distance) C4'-P energy: -60.598 bonds (distance) P-C4' energy: -58.650 flat angles C4'-P-C4' energy: -72.384 flat angles P-C4'-P energy: -34.094 tors. eta vs tors. theta energy: -80.214 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -1353.847923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.847923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.742645 (E_RNA) where: Base-Base interactions energy: -931.744 where: short stacking energy: -424.044 Base-Backbone interact. energy: -0.822 local terms energy: -422.176488 where: bonds (distance) C4'-P energy: -75.617 bonds (distance) P-C4' energy: -75.524 flat angles C4'-P-C4' energy: -86.578 flat angles P-C4'-P energy: -51.934 tors. eta vs tors. theta energy: -132.524 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -1338.321075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.321075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.236623 (E_RNA) where: Base-Base interactions energy: -905.174 where: short stacking energy: -409.952 Base-Backbone interact. energy: -0.806 local terms energy: -433.256506 where: bonds (distance) C4'-P energy: -76.600 bonds (distance) P-C4' energy: -75.023 flat angles C4'-P-C4' energy: -89.860 flat angles P-C4'-P energy: -72.507 tors. eta vs tors. theta energy: -119.267 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -1291.705659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.705659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.095639 (E_RNA) where: Base-Base interactions energy: -890.913 where: short stacking energy: -395.063 Base-Backbone interact. energy: -0.993 local terms energy: -400.189791 where: bonds (distance) C4'-P energy: -70.625 bonds (distance) P-C4' energy: -70.621 flat angles C4'-P-C4' energy: -80.541 flat angles P-C4'-P energy: -58.727 tors. eta vs tors. theta energy: -119.675 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -1249.631065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.631065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.359069 (E_RNA) where: Base-Base interactions energy: -871.469 where: short stacking energy: -390.834 Base-Backbone interact. energy: -1.923 local terms energy: -376.966586 where: bonds (distance) C4'-P energy: -77.720 bonds (distance) P-C4' energy: -56.473 flat angles C4'-P-C4' energy: -74.990 flat angles P-C4'-P energy: -58.428 tors. eta vs tors. theta energy: -109.356 Dist. restrs. and SS energy: 0.728 (S_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: 181 Temperature: 1.100000 Total energy: -1202.963086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.963086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.260457 (E_RNA) where: Base-Base interactions energy: -823.056 where: short stacking energy: -363.154 Base-Backbone interact. energy: 0.063 local terms energy: -381.267145 where: bonds (distance) C4'-P energy: -76.183 bonds (distance) P-C4' energy: -71.600 flat angles C4'-P-C4' energy: -80.018 flat angles P-C4'-P energy: -43.755 tors. eta vs tors. theta energy: -109.710 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -1170.056482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.056482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.686989 (E_RNA) where: Base-Base interactions energy: -815.760 where: short stacking energy: -357.788 Base-Backbone interact. energy: -1.514 local terms energy: -353.413014 where: bonds (distance) C4'-P energy: -66.016 bonds (distance) P-C4' energy: -63.188 flat angles C4'-P-C4' energy: -74.174 flat angles P-C4'-P energy: -55.010 tors. eta vs tors. theta energy: -95.025 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -1148.656450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.656450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.192319 (E_RNA) where: Base-Base interactions energy: -778.739 where: short stacking energy: -344.220 Base-Backbone interact. energy: -1.554 local terms energy: -369.899137 where: bonds (distance) C4'-P energy: -66.860 bonds (distance) P-C4' energy: -74.673 flat angles C4'-P-C4' energy: -82.499 flat angles P-C4'-P energy: -42.960 tors. eta vs tors. theta energy: -102.907 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -1084.436835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.436835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.804240 (E_RNA) where: Base-Base interactions energy: -735.552 where: short stacking energy: -328.646 Base-Backbone interact. energy: 3.528 local terms energy: -353.780128 where: bonds (distance) C4'-P energy: -72.539 bonds (distance) P-C4' energy: -58.953 flat angles C4'-P-C4' energy: -73.760 flat angles P-C4'-P energy: -50.351 tors. eta vs tors. theta energy: -98.178 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -1077.804836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.804836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.624454 (E_RNA) where: Base-Base interactions energy: -741.827 where: short stacking energy: -302.831 Base-Backbone interact. energy: -3.071 local terms energy: -333.726870 where: bonds (distance) C4'-P energy: -63.799 bonds (distance) P-C4' energy: -61.630 flat angles C4'-P-C4' energy: -66.690 flat angles P-C4'-P energy: -46.532 tors. eta vs tors. theta energy: -95.076 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -1026.962509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.962509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.001688 (E_RNA) where: Base-Base interactions energy: -701.777 where: short stacking energy: -279.145 Base-Backbone interact. energy: -0.906 local terms energy: -328.318892 where: bonds (distance) C4'-P energy: -58.568 bonds (distance) P-C4' energy: -63.444 flat angles C4'-P-C4' energy: -75.797 flat angles P-C4'-P energy: -54.352 tors. eta vs tors. theta energy: -76.158 Dist. restrs. and SS energy: 4.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1383.801578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.801578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.908587 (E_RNA) where: Base-Base interactions energy: -947.695 where: short stacking energy: -421.723 Base-Backbone interact. energy: -0.919 local terms energy: -436.294973 where: bonds (distance) C4'-P energy: -74.020 bonds (distance) P-C4' energy: -81.315 flat angles C4'-P-C4' energy: -80.930 flat angles P-C4'-P energy: -68.618 tors. eta vs tors. theta energy: -131.412 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -1305.256609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.256609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.607970 (E_RNA) where: Base-Base interactions energy: -905.352 where: short stacking energy: -417.561 Base-Backbone interact. energy: 1.040 local terms energy: -401.296102 where: bonds (distance) C4'-P energy: -68.382 bonds (distance) P-C4' energy: -67.993 flat angles C4'-P-C4' energy: -90.207 flat angles P-C4'-P energy: -51.492 tors. eta vs tors. theta energy: -123.222 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -1291.578475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.578475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.489331 (E_RNA) where: Base-Base interactions energy: -872.123 where: short stacking energy: -396.098 Base-Backbone interact. energy: -0.766 local terms energy: -419.600090 where: bonds (distance) C4'-P energy: -77.855 bonds (distance) P-C4' energy: -83.269 flat angles C4'-P-C4' energy: -85.347 flat angles P-C4'-P energy: -52.895 tors. eta vs tors. theta energy: -120.233 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -1263.276562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.276562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.754687 (E_RNA) where: Base-Base interactions energy: -872.508 where: short stacking energy: -375.867 Base-Backbone interact. energy: -1.032 local terms energy: -390.214244 where: bonds (distance) C4'-P energy: -70.185 bonds (distance) P-C4' energy: -69.180 flat angles C4'-P-C4' energy: -88.712 flat angles P-C4'-P energy: -48.752 tors. eta vs tors. theta energy: -113.386 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -1201.878878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.878878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.991105 (E_RNA) where: Base-Base interactions energy: -816.795 where: short stacking energy: -339.534 Base-Backbone interact. energy: -1.434 local terms energy: -385.761920 where: bonds (distance) C4'-P energy: -67.087 bonds (distance) P-C4' energy: -81.919 flat angles C4'-P-C4' energy: -83.951 flat angles P-C4'-P energy: -53.297 tors. eta vs tors. theta energy: -99.508 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -1157.614114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.614114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.296331 (E_RNA) where: Base-Base interactions energy: -805.881 where: short stacking energy: -347.406 Base-Backbone interact. energy: 3.009 local terms energy: -356.424150 where: bonds (distance) C4'-P energy: -60.540 bonds (distance) P-C4' energy: -75.220 flat angles C4'-P-C4' energy: -70.514 flat angles P-C4'-P energy: -52.633 tors. eta vs tors. theta energy: -97.517 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -1115.218954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.218954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.747003 (E_RNA) where: Base-Base interactions energy: -765.253 where: short stacking energy: -326.084 Base-Backbone interact. energy: -0.578 local terms energy: -349.915729 where: bonds (distance) C4'-P energy: -68.620 bonds (distance) P-C4' energy: -71.639 flat angles C4'-P-C4' energy: -76.867 flat angles P-C4'-P energy: -51.114 tors. eta vs tors. theta energy: -81.675 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -1128.486094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.486094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.022712 (E_RNA) where: Base-Base interactions energy: -758.970 where: short stacking energy: -326.147 Base-Backbone interact. energy: 0.398 local terms energy: -371.450501 where: bonds (distance) C4'-P energy: -79.111 bonds (distance) P-C4' energy: -63.170 flat angles C4'-P-C4' energy: -76.185 flat angles P-C4'-P energy: -60.152 tors. eta vs tors. theta energy: -92.832 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -1079.764277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.764277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.244091 (E_RNA) where: Base-Base interactions energy: -754.792 where: short stacking energy: -315.535 Base-Backbone interact. energy: 0.181 local terms energy: -326.633382 where: bonds (distance) C4'-P energy: -58.145 bonds (distance) P-C4' energy: -68.343 flat angles C4'-P-C4' energy: -76.265 flat angles P-C4'-P energy: -39.909 tors. eta vs tors. theta energy: -83.970 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -1013.334206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.334206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.454257 (E_RNA) where: Base-Base interactions energy: -697.823 where: short stacking energy: -297.454 Base-Backbone interact. energy: -1.166 local terms energy: -317.465581 where: bonds (distance) C4'-P energy: -62.291 bonds (distance) P-C4' energy: -51.420 flat angles C4'-P-C4' energy: -71.990 flat angles P-C4'-P energy: -46.426 tors. eta vs tors. theta energy: -85.339 Dist. restrs. and SS energy: 3.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1378.169987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.169987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.898474 (E_RNA) where: Base-Base interactions energy: -941.822 where: short stacking energy: -424.206 Base-Backbone interact. energy: -1.134 local terms energy: -436.942195 where: bonds (distance) C4'-P energy: -68.655 bonds (distance) P-C4' energy: -77.193 flat angles C4'-P-C4' energy: -83.451 flat angles P-C4'-P energy: -68.002 tors. eta vs tors. theta energy: -139.642 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -1318.620331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.620331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.919174 (E_RNA) where: Base-Base interactions energy: -907.878 where: short stacking energy: -396.345 Base-Backbone interact. energy: -0.480 local terms energy: -410.561588 where: bonds (distance) C4'-P energy: -73.154 bonds (distance) P-C4' energy: -72.294 flat angles C4'-P-C4' energy: -84.830 flat angles P-C4'-P energy: -63.796 tors. eta vs tors. theta energy: -116.488 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -1288.437498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.437498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.946873 (E_RNA) where: Base-Base interactions energy: -901.313 where: short stacking energy: -409.143 Base-Backbone interact. energy: -0.543 local terms energy: -387.091258 where: bonds (distance) C4'-P energy: -59.400 bonds (distance) P-C4' energy: -65.101 flat angles C4'-P-C4' energy: -80.722 flat angles P-C4'-P energy: -62.389 tors. eta vs tors. theta energy: -119.480 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -1248.430307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.430307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.090555 (E_RNA) where: Base-Base interactions energy: -844.750 where: short stacking energy: -378.090 Base-Backbone interact. energy: -1.471 local terms energy: -402.869930 where: bonds (distance) C4'-P energy: -74.781 bonds (distance) P-C4' energy: -72.501 flat angles C4'-P-C4' energy: -85.244 flat angles P-C4'-P energy: -55.871 tors. eta vs tors. theta energy: -114.474 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -1206.556438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.556438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.675580 (E_RNA) where: Base-Base interactions energy: -834.666 where: short stacking energy: -349.967 Base-Backbone interact. energy: -0.680 local terms energy: -372.329731 where: bonds (distance) C4'-P energy: -66.150 bonds (distance) P-C4' energy: -65.378 flat angles C4'-P-C4' energy: -72.384 flat angles P-C4'-P energy: -65.720 tors. eta vs tors. theta energy: -102.698 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -1164.277132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.277132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.235242 (E_RNA) where: Base-Base interactions energy: -807.982 where: short stacking energy: -356.642 Base-Backbone interact. energy: -0.580 local terms energy: -356.673841 where: bonds (distance) C4'-P energy: -75.870 bonds (distance) P-C4' energy: -62.593 flat angles C4'-P-C4' energy: -73.789 flat angles P-C4'-P energy: -48.902 tors. eta vs tors. theta energy: -95.519 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -1128.793585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.793585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.662790 (E_RNA) where: Base-Base interactions energy: -760.827 where: short stacking energy: -316.921 Base-Backbone interact. energy: -1.501 local terms energy: -368.335076 where: bonds (distance) C4'-P energy: -67.224 bonds (distance) P-C4' energy: -75.601 flat angles C4'-P-C4' energy: -72.249 flat angles P-C4'-P energy: -48.077 tors. eta vs tors. theta energy: -105.184 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -1078.648344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.648344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.126910 (E_RNA) where: Base-Base interactions energy: -736.965 where: short stacking energy: -310.615 Base-Backbone interact. energy: 0.140 local terms energy: -342.302061 where: bonds (distance) C4'-P energy: -70.399 bonds (distance) P-C4' energy: -65.971 flat angles C4'-P-C4' energy: -77.261 flat angles P-C4'-P energy: -48.387 tors. eta vs tors. theta energy: -80.284 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -1063.528003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.528003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.422388 (E_RNA) where: Base-Base interactions energy: -748.396 where: short stacking energy: -317.556 Base-Backbone interact. energy: -1.276 local terms energy: -314.749686 where: bonds (distance) C4'-P energy: -60.675 bonds (distance) P-C4' energy: -51.769 flat angles C4'-P-C4' energy: -68.150 flat angles P-C4'-P energy: -50.498 tors. eta vs tors. theta energy: -83.659 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -1019.425138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.425138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.989642 (E_RNA) where: Base-Base interactions energy: -711.675 where: short stacking energy: -287.296 Base-Backbone interact. energy: 0.093 local terms energy: -309.407813 where: bonds (distance) C4'-P energy: -66.160 bonds (distance) P-C4' energy: -62.652 flat angles C4'-P-C4' energy: -68.700 flat angles P-C4'-P energy: -44.189 tors. eta vs tors. theta energy: -67.707 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1380.568669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.568669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.213093 (E_RNA) where: Base-Base interactions energy: -947.388 where: short stacking energy: -433.761 Base-Backbone interact. energy: -0.538 local terms energy: -433.287002 where: bonds (distance) C4'-P energy: -79.501 bonds (distance) P-C4' energy: -79.704 flat angles C4'-P-C4' energy: -91.206 flat angles P-C4'-P energy: -54.459 tors. eta vs tors. theta energy: -128.417 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. 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: -1315.660931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.660931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.134915 (E_RNA) where: Base-Base interactions energy: -916.648 where: short stacking energy: -409.633 Base-Backbone interact. energy: -0.943 local terms energy: -398.544479 where: bonds (distance) C4'-P energy: -69.157 bonds (distance) P-C4' energy: -65.041 flat angles C4'-P-C4' energy: -83.296 flat angles P-C4'-P energy: -60.809 tors. eta vs tors. theta energy: -120.242 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -1266.297488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.297488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.734814 (E_RNA) where: Base-Base interactions energy: -870.394 where: short stacking energy: -383.735 Base-Backbone interact. energy: -0.436 local terms energy: -395.904928 where: bonds (distance) C4'-P energy: -69.444 bonds (distance) P-C4' energy: -77.130 flat angles C4'-P-C4' energy: -83.286 flat angles P-C4'-P energy: -55.664 tors. eta vs tors. theta energy: -110.381 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -1234.882796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.882796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.896169 (E_RNA) where: Base-Base interactions energy: -845.754 where: short stacking energy: -357.754 Base-Backbone interact. energy: -1.383 local terms energy: -388.759172 where: bonds (distance) C4'-P energy: -59.057 bonds (distance) P-C4' energy: -74.662 flat angles C4'-P-C4' energy: -84.066 flat angles P-C4'-P energy: -67.703 tors. eta vs tors. theta energy: -103.271 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -1214.081137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.081137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.004375 (E_RNA) where: Base-Base interactions energy: -845.067 where: short stacking energy: -348.442 Base-Backbone interact. energy: 3.795 local terms energy: -373.732118 where: bonds (distance) C4'-P energy: -63.665 bonds (distance) P-C4' energy: -74.929 flat angles C4'-P-C4' energy: -83.810 flat angles P-C4'-P energy: -53.069 tors. eta vs tors. theta energy: -98.260 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -1164.847939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.847939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.415950 (E_RNA) where: Base-Base interactions energy: -804.923 where: short stacking energy: -355.781 Base-Backbone interact. energy: 1.075 local terms energy: -361.568635 where: bonds (distance) C4'-P energy: -66.614 bonds (distance) P-C4' energy: -56.378 flat angles C4'-P-C4' energy: -80.990 flat angles P-C4'-P energy: -48.804 tors. eta vs tors. theta energy: -108.782 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -1103.796491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.796491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.567179 (E_RNA) where: Base-Base interactions energy: -765.486 where: short stacking energy: -332.129 Base-Backbone interact. energy: 0.337 local terms energy: -339.418323 where: bonds (distance) C4'-P energy: -63.893 bonds (distance) P-C4' energy: -56.245 flat angles C4'-P-C4' energy: -70.380 flat angles P-C4'-P energy: -51.526 tors. eta vs tors. theta energy: -97.375 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -1093.398236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.398236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.177876 (E_RNA) where: Base-Base interactions energy: -748.360 where: short stacking energy: -302.702 Base-Backbone interact. energy: -1.394 local terms energy: -344.424057 where: bonds (distance) C4'-P energy: -65.486 bonds (distance) P-C4' energy: -65.233 flat angles C4'-P-C4' energy: -73.024 flat angles P-C4'-P energy: -41.962 tors. eta vs tors. theta energy: -98.719 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -1053.540993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.540993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.112840 (E_RNA) where: Base-Base interactions energy: -720.204 where: short stacking energy: -302.150 Base-Backbone interact. energy: 2.128 local terms energy: -336.036403 where: bonds (distance) C4'-P energy: -52.837 bonds (distance) P-C4' energy: -67.695 flat angles C4'-P-C4' energy: -77.516 flat angles P-C4'-P energy: -53.991 tors. eta vs tors. theta energy: -83.997 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -1008.497205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.497205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.208224 (E_RNA) where: Base-Base interactions energy: -731.548 where: short stacking energy: -288.387 Base-Backbone interact. energy: 0.126 local terms energy: -277.786186 where: bonds (distance) C4'-P energy: -42.991 bonds (distance) P-C4' energy: -71.449 flat angles C4'-P-C4' energy: -56.334 flat angles P-C4'-P energy: -30.621 tors. eta vs tors. theta energy: -76.392 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1357.260117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.260117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.603742 (E_RNA) where: Base-Base interactions energy: -937.955 where: short stacking energy: -421.583 Base-Backbone interact. energy: -2.032 local terms energy: -417.615964 where: bonds (distance) C4'-P energy: -68.618 bonds (distance) P-C4' energy: -77.784 flat angles C4'-P-C4' energy: -88.017 flat angles P-C4'-P energy: -58.470 tors. eta vs tors. theta energy: -124.727 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -1311.393275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.393275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.164946 (E_RNA) where: Base-Base interactions energy: -901.480 where: short stacking energy: -379.033 Base-Backbone interact. energy: -1.537 local terms energy: -409.148030 where: bonds (distance) C4'-P energy: -76.822 bonds (distance) P-C4' energy: -72.194 flat angles C4'-P-C4' energy: -84.614 flat angles P-C4'-P energy: -60.700 tors. eta vs tors. theta energy: -114.817 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -1223.348234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.348234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.506619 (E_RNA) where: Base-Base interactions energy: -854.834 where: short stacking energy: -357.126 Base-Backbone interact. energy: -0.742 local terms energy: -368.930692 where: bonds (distance) C4'-P energy: -66.262 bonds (distance) P-C4' energy: -72.345 flat angles C4'-P-C4' energy: -76.159 flat angles P-C4'-P energy: -58.525 tors. eta vs tors. theta energy: -95.640 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -1238.564932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.564932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.867950 (E_RNA) where: Base-Base interactions energy: -861.395 where: short stacking energy: -369.780 Base-Backbone interact. energy: 1.008 local terms energy: -379.481561 where: bonds (distance) C4'-P energy: -71.445 bonds (distance) P-C4' energy: -71.185 flat angles C4'-P-C4' energy: -78.373 flat angles P-C4'-P energy: -50.535 tors. eta vs tors. theta energy: -107.944 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -1232.003023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.003023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.663680 (E_RNA) where: Base-Base interactions energy: -869.403 where: short stacking energy: -343.646 Base-Backbone interact. energy: 0.204 local terms energy: -363.464825 where: bonds (distance) C4'-P energy: -68.201 bonds (distance) P-C4' energy: -71.004 flat angles C4'-P-C4' energy: -83.787 flat angles P-C4'-P energy: -41.857 tors. eta vs tors. theta energy: -98.616 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -1166.800324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.800324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.766240 (E_RNA) where: Base-Base interactions energy: -811.266 where: short stacking energy: -339.344 Base-Backbone interact. energy: 2.651 local terms energy: -359.150682 where: bonds (distance) C4'-P energy: -71.558 bonds (distance) P-C4' energy: -62.242 flat angles C4'-P-C4' energy: -81.131 flat angles P-C4'-P energy: -58.750 tors. eta vs tors. theta energy: -85.469 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -1124.337097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.337097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.615692 (E_RNA) where: Base-Base interactions energy: -785.987 where: short stacking energy: -332.196 Base-Backbone interact. energy: -0.706 local terms energy: -337.922867 where: bonds (distance) C4'-P energy: -61.260 bonds (distance) P-C4' energy: -69.473 flat angles C4'-P-C4' energy: -71.499 flat angles P-C4'-P energy: -45.432 tors. eta vs tors. theta energy: -90.259 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -1078.853018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.853018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.460911 (E_RNA) where: Base-Base interactions energy: -756.366 where: short stacking energy: -320.961 Base-Backbone interact. energy: -0.349 local terms energy: -322.745679 where: bonds (distance) C4'-P energy: -49.985 bonds (distance) P-C4' energy: -72.326 flat angles C4'-P-C4' energy: -81.146 flat angles P-C4'-P energy: -34.552 tors. eta vs tors. theta energy: -84.737 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -1053.801612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.801612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.021125 (E_RNA) where: Base-Base interactions energy: -747.793 where: short stacking energy: -329.307 Base-Backbone interact. energy: 0.863 local terms energy: -308.091504 where: bonds (distance) C4'-P energy: -44.676 bonds (distance) P-C4' energy: -70.225 flat angles C4'-P-C4' energy: -64.890 flat angles P-C4'-P energy: -41.613 tors. eta vs tors. theta energy: -86.688 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -1047.990437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.990437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.327047 (E_RNA) where: Base-Base interactions energy: -727.880 where: short stacking energy: -306.425 Base-Backbone interact. energy: 1.362 local terms energy: -322.808528 where: bonds (distance) C4'-P energy: -50.683 bonds (distance) P-C4' energy: -70.054 flat angles C4'-P-C4' energy: -77.506 flat angles P-C4'-P energy: -43.190 tors. eta vs tors. theta energy: -81.376 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1345.306689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.306689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.945643 (E_RNA) where: Base-Base interactions energy: -927.001 where: short stacking energy: -411.506 Base-Backbone interact. energy: -0.083 local terms energy: -418.862179 where: bonds (distance) C4'-P energy: -69.291 bonds (distance) P-C4' energy: -81.081 flat angles C4'-P-C4' energy: -81.562 flat angles P-C4'-P energy: -59.718 tors. eta vs tors. theta energy: -127.211 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -1316.799771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.799771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.057476 (E_RNA) where: Base-Base interactions energy: -897.259 where: short stacking energy: -401.124 Base-Backbone interact. energy: -0.126 local terms energy: -419.672624 where: bonds (distance) C4'-P energy: -76.313 bonds (distance) P-C4' energy: -75.183 flat angles C4'-P-C4' energy: -84.021 flat angles P-C4'-P energy: -66.766 tors. eta vs tors. theta energy: -117.390 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -1266.591340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.591340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.756598 (E_RNA) where: Base-Base interactions energy: -880.255 where: short stacking energy: -384.628 Base-Backbone interact. energy: -1.299 local terms energy: -385.203363 where: bonds (distance) C4'-P energy: -71.957 bonds (distance) P-C4' energy: -66.549 flat angles C4'-P-C4' energy: -83.761 flat angles P-C4'-P energy: -49.072 tors. eta vs tors. theta energy: -113.864 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -1244.932799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.932799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.353176 (E_RNA) where: Base-Base interactions energy: -879.686 where: short stacking energy: -385.659 Base-Backbone interact. energy: -0.995 local terms energy: -364.671809 where: bonds (distance) C4'-P energy: -64.039 bonds (distance) P-C4' energy: -60.564 flat angles C4'-P-C4' energy: -77.202 flat angles P-C4'-P energy: -48.498 tors. eta vs tors. theta energy: -114.368 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -1190.539802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.539802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.665252 (E_RNA) where: Base-Base interactions energy: -835.947 where: short stacking energy: -347.284 Base-Backbone interact. energy: -1.306 local terms energy: -354.413239 where: bonds (distance) C4'-P energy: -68.367 bonds (distance) P-C4' energy: -77.795 flat angles C4'-P-C4' energy: -71.467 flat angles P-C4'-P energy: -50.620 tors. eta vs tors. theta energy: -86.164 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -1174.321372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.321372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.873866 (E_RNA) where: Base-Base interactions energy: -820.533 where: short stacking energy: -366.485 Base-Backbone interact. energy: 1.267 local terms energy: -355.607245 where: bonds (distance) C4'-P energy: -58.677 bonds (distance) P-C4' energy: -62.613 flat angles C4'-P-C4' energy: -86.174 flat angles P-C4'-P energy: -47.486 tors. eta vs tors. theta energy: -100.657 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -1154.729018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.729018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.661746 (E_RNA) where: Base-Base interactions energy: -807.344 where: short stacking energy: -349.845 Base-Backbone interact. energy: -0.156 local terms energy: -348.161237 where: bonds (distance) C4'-P energy: -62.387 bonds (distance) P-C4' energy: -71.841 flat angles C4'-P-C4' energy: -71.625 flat angles P-C4'-P energy: -40.218 tors. eta vs tors. theta energy: -102.090 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -1088.630457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.630457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.245554 (E_RNA) where: Base-Base interactions energy: -763.404 where: short stacking energy: -306.805 Base-Backbone interact. energy: -1.099 local terms energy: -324.742629 where: bonds (distance) C4'-P energy: -57.729 bonds (distance) P-C4' energy: -54.425 flat angles C4'-P-C4' energy: -74.952 flat angles P-C4'-P energy: -56.200 tors. eta vs tors. theta energy: -81.436 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -1100.028347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.028347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.901648 (E_RNA) where: Base-Base interactions energy: -760.751 where: short stacking energy: -330.155 Base-Backbone interact. energy: -1.040 local terms energy: -339.110605 where: bonds (distance) C4'-P energy: -59.865 bonds (distance) P-C4' energy: -66.651 flat angles C4'-P-C4' energy: -80.169 flat angles P-C4'-P energy: -38.533 tors. eta vs tors. theta energy: -93.893 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -1021.719945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.719945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.857170 (E_RNA) where: Base-Base interactions energy: -731.658 where: short stacking energy: -306.484 Base-Backbone interact. energy: -1.416 local terms energy: -289.783368 where: bonds (distance) C4'-P energy: -45.359 bonds (distance) P-C4' energy: -55.654 flat angles C4'-P-C4' energy: -59.588 flat angles P-C4'-P energy: -49.523 tors. eta vs tors. theta energy: -79.659 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1362.336694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.336694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.936040 (E_RNA) where: Base-Base interactions energy: -947.564 where: short stacking energy: -424.456 Base-Backbone interact. energy: -1.405 local terms energy: -413.967065 where: bonds (distance) C4'-P energy: -77.399 bonds (distance) P-C4' energy: -67.819 flat angles C4'-P-C4' energy: -87.266 flat angles P-C4'-P energy: -64.848 tors. eta vs tors. theta energy: -116.634 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -1293.884747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.884747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.096740 (E_RNA) where: Base-Base interactions energy: -881.056 where: short stacking energy: -392.144 Base-Backbone interact. energy: -1.401 local terms energy: -411.639921 where: bonds (distance) C4'-P energy: -70.100 bonds (distance) P-C4' energy: -79.813 flat angles C4'-P-C4' energy: -83.544 flat angles P-C4'-P energy: -64.911 tors. eta vs tors. theta energy: -113.272 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -1298.057259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.057259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.724139 (E_RNA) where: Base-Base interactions energy: -869.233 where: short stacking energy: -376.277 Base-Backbone interact. energy: -0.054 local terms energy: -429.436586 where: bonds (distance) C4'-P energy: -82.909 bonds (distance) P-C4' energy: -78.437 flat angles C4'-P-C4' energy: -87.604 flat angles P-C4'-P energy: -63.118 tors. eta vs tors. theta energy: -117.369 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -1244.294998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.294998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.274000 (E_RNA) where: Base-Base interactions energy: -845.214 where: short stacking energy: -371.099 Base-Backbone interact. energy: -0.691 local terms energy: -399.368431 where: bonds (distance) C4'-P energy: -70.625 bonds (distance) P-C4' energy: -85.842 flat angles C4'-P-C4' energy: -80.055 flat angles P-C4'-P energy: -52.395 tors. eta vs tors. theta energy: -110.451 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -1187.565671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.565671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.137439 (E_RNA) where: Base-Base interactions energy: -812.945 where: short stacking energy: -359.349 Base-Backbone interact. energy: 0.045 local terms energy: -375.238030 where: bonds (distance) C4'-P energy: -66.294 bonds (distance) P-C4' energy: -66.591 flat angles C4'-P-C4' energy: -77.720 flat angles P-C4'-P energy: -58.796 tors. eta vs tors. theta energy: -105.837 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -1169.785748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.785748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.890184 (E_RNA) where: Base-Base interactions energy: -800.290 where: short stacking energy: -337.378 Base-Backbone interact. energy: 0.311 local terms energy: -370.911196 where: bonds (distance) C4'-P energy: -63.592 bonds (distance) P-C4' energy: -70.171 flat angles C4'-P-C4' energy: -83.591 flat angles P-C4'-P energy: -55.821 tors. eta vs tors. theta energy: -97.736 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -1143.239540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.239540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.570932 (E_RNA) where: Base-Base interactions energy: -780.149 where: short stacking energy: -336.404 Base-Backbone interact. energy: -1.079 local terms energy: -362.343867 where: bonds (distance) C4'-P energy: -75.241 bonds (distance) P-C4' energy: -72.989 flat angles C4'-P-C4' energy: -71.185 flat angles P-C4'-P energy: -49.885 tors. eta vs tors. theta energy: -93.042 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -1080.222302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.222302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.328759 (E_RNA) where: Base-Base interactions energy: -757.772 where: short stacking energy: -302.512 Base-Backbone interact. energy: -1.066 local terms energy: -322.490552 where: bonds (distance) C4'-P energy: -53.630 bonds (distance) P-C4' energy: -70.660 flat angles C4'-P-C4' energy: -69.286 flat angles P-C4'-P energy: -52.041 tors. eta vs tors. theta energy: -76.873 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -1040.888500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.888500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.338752 (E_RNA) where: Base-Base interactions energy: -726.294 where: short stacking energy: -292.278 Base-Backbone interact. energy: -0.820 local terms energy: -315.224417 where: bonds (distance) C4'-P energy: -56.033 bonds (distance) P-C4' energy: -63.531 flat angles C4'-P-C4' energy: -74.849 flat angles P-C4'-P energy: -34.938 tors. eta vs tors. theta energy: -85.874 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -1015.781688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.781688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.926870 (E_RNA) where: Base-Base interactions energy: -721.155 where: short stacking energy: -299.964 Base-Backbone interact. energy: -0.073 local terms energy: -295.698435 where: bonds (distance) C4'-P energy: -57.269 bonds (distance) P-C4' energy: -50.172 flat angles C4'-P-C4' energy: -63.981 flat angles P-C4'-P energy: -47.363 tors. eta vs tors. theta energy: -76.913 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1344.631229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.631229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.594158 (E_RNA) where: Base-Base interactions energy: -915.579 where: short stacking energy: -401.806 Base-Backbone interact. energy: -0.959 local terms energy: -429.055392 where: bonds (distance) C4'-P energy: -73.218 bonds (distance) P-C4' energy: -82.680 flat angles C4'-P-C4' energy: -90.089 flat angles P-C4'-P energy: -60.922 tors. eta vs tors. theta energy: -122.146 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -1293.224644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.224644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.166209 (E_RNA) where: Base-Base interactions energy: -872.364 where: short stacking energy: -394.524 Base-Backbone interact. energy: -0.969 local terms energy: -420.833655 where: bonds (distance) C4'-P energy: -75.769 bonds (distance) P-C4' energy: -79.870 flat angles C4'-P-C4' energy: -90.315 flat angles P-C4'-P energy: -66.267 tors. eta vs tors. theta energy: -108.613 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -1280.455551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.455551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.852130 (E_RNA) where: Base-Base interactions energy: -897.525 where: short stacking energy: -386.898 Base-Backbone interact. energy: 4.466 local terms energy: -387.793208 where: bonds (distance) C4'-P energy: -74.348 bonds (distance) P-C4' energy: -69.659 flat angles C4'-P-C4' energy: -81.041 flat angles P-C4'-P energy: -57.330 tors. eta vs tors. theta energy: -105.415 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -1224.491196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.491196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.309723 (E_RNA) where: Base-Base interactions energy: -840.785 where: short stacking energy: -358.883 Base-Backbone interact. energy: -1.777 local terms energy: -383.747127 where: bonds (distance) C4'-P energy: -74.714 bonds (distance) P-C4' energy: -71.903 flat angles C4'-P-C4' energy: -78.126 flat angles P-C4'-P energy: -49.763 tors. eta vs tors. theta energy: -109.241 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -1201.836253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.836253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.889015 (E_RNA) where: Base-Base interactions energy: -832.762 where: short stacking energy: -359.153 Base-Backbone interact. energy: -1.546 local terms energy: -368.580386 where: bonds (distance) C4'-P energy: -68.925 bonds (distance) P-C4' energy: -81.601 flat angles C4'-P-C4' energy: -65.853 flat angles P-C4'-P energy: -52.491 tors. eta vs tors. theta energy: -99.710 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -1124.021117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.021117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.502314 (E_RNA) where: Base-Base interactions energy: -778.104 where: short stacking energy: -325.347 Base-Backbone interact. energy: -0.503 local terms energy: -345.895326 where: bonds (distance) C4'-P energy: -57.396 bonds (distance) P-C4' energy: -72.622 flat angles C4'-P-C4' energy: -70.701 flat angles P-C4'-P energy: -46.338 tors. eta vs tors. theta energy: -98.839 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -1131.160179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.160179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.198402 (E_RNA) where: Base-Base interactions energy: -793.460 where: short stacking energy: -343.457 Base-Backbone interact. energy: -0.797 local terms energy: -337.941964 where: bonds (distance) C4'-P energy: -57.231 bonds (distance) P-C4' energy: -55.721 flat angles C4'-P-C4' energy: -82.159 flat angles P-C4'-P energy: -43.062 tors. eta vs tors. theta energy: -99.768 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -1107.803667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.803667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.079583 (E_RNA) where: Base-Base interactions energy: -771.785 where: short stacking energy: -320.138 Base-Backbone interact. energy: -1.066 local terms energy: -336.229076 where: bonds (distance) C4'-P energy: -51.974 bonds (distance) P-C4' energy: -74.346 flat angles C4'-P-C4' energy: -71.425 flat angles P-C4'-P energy: -48.526 tors. eta vs tors. theta energy: -89.957 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -1044.191843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.191843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.096465 (E_RNA) where: Base-Base interactions energy: -745.314 where: short stacking energy: -312.705 Base-Backbone interact. energy: -0.348 local terms energy: -299.434435 where: bonds (distance) C4'-P energy: -55.724 bonds (distance) P-C4' energy: -54.313 flat angles C4'-P-C4' energy: -63.125 flat angles P-C4'-P energy: -49.424 tors. eta vs tors. theta energy: -76.847 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -1019.260080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.260080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.650538 (E_RNA) where: Base-Base interactions energy: -742.531 where: short stacking energy: -286.173 Base-Backbone interact. energy: 1.452 local terms energy: -280.571389 where: bonds (distance) C4'-P energy: -52.933 bonds (distance) P-C4' energy: -70.081 flat angles C4'-P-C4' energy: -48.354 flat angles P-C4'-P energy: -37.012 tors. eta vs tors. theta energy: -72.191 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1369.978007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.978007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.557219 (E_RNA) where: Base-Base interactions energy: -957.603 where: short stacking energy: -432.190 Base-Backbone interact. energy: -1.031 local terms energy: -411.923168 where: bonds (distance) C4'-P energy: -65.367 bonds (distance) P-C4' energy: -85.237 flat angles C4'-P-C4' energy: -75.469 flat angles P-C4'-P energy: -64.600 tors. eta vs tors. theta energy: -121.250 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -1317.445900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.445900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.439065 (E_RNA) where: Base-Base interactions energy: -911.307 where: short stacking energy: -404.052 Base-Backbone interact. energy: -0.882 local terms energy: -406.250142 where: bonds (distance) C4'-P energy: -72.019 bonds (distance) P-C4' energy: -66.470 flat angles C4'-P-C4' energy: -89.713 flat angles P-C4'-P energy: -61.875 tors. eta vs tors. theta energy: -116.172 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -1290.318895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.318895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.671734 (E_RNA) where: Base-Base interactions energy: -899.639 where: short stacking energy: -381.337 Base-Backbone interact. energy: -0.474 local terms energy: -390.558441 where: bonds (distance) C4'-P energy: -70.026 bonds (distance) P-C4' energy: -69.631 flat angles C4'-P-C4' energy: -82.500 flat angles P-C4'-P energy: -49.079 tors. eta vs tors. theta energy: -119.323 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -1259.647095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.647095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.214450 (E_RNA) where: Base-Base interactions energy: -874.889 where: short stacking energy: -394.786 Base-Backbone interact. energy: -0.240 local terms energy: -386.085545 where: bonds (distance) C4'-P energy: -67.125 bonds (distance) P-C4' energy: -71.184 flat angles C4'-P-C4' energy: -87.542 flat angles P-C4'-P energy: -53.481 tors. eta vs tors. theta energy: -106.754 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -1204.256803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.256803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.402123 (E_RNA) where: Base-Base interactions energy: -844.361 where: short stacking energy: -360.763 Base-Backbone interact. energy: -1.487 local terms energy: -359.554294 where: bonds (distance) C4'-P energy: -61.729 bonds (distance) P-C4' energy: -56.899 flat angles C4'-P-C4' energy: -81.092 flat angles P-C4'-P energy: -54.376 tors. eta vs tors. theta energy: -105.458 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -1169.238062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.238062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.234041 (E_RNA) where: Base-Base interactions energy: -821.996 where: short stacking energy: -342.686 Base-Backbone interact. energy: 1.720 local terms energy: -349.957951 where: bonds (distance) C4'-P energy: -46.571 bonds (distance) P-C4' energy: -66.319 flat angles C4'-P-C4' energy: -90.835 flat angles P-C4'-P energy: -49.539 tors. eta vs tors. theta energy: -96.694 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -1137.502250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.502250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.473552 (E_RNA) where: Base-Base interactions energy: -788.705 where: short stacking energy: -329.870 Base-Backbone interact. energy: -0.029 local terms energy: -349.738993 where: bonds (distance) C4'-P energy: -56.799 bonds (distance) P-C4' energy: -72.312 flat angles C4'-P-C4' energy: -72.961 flat angles P-C4'-P energy: -55.512 tors. eta vs tors. theta energy: -92.155 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -1093.372364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.372364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.277821 (E_RNA) where: Base-Base interactions energy: -759.213 where: short stacking energy: -322.262 Base-Backbone interact. energy: -0.370 local terms energy: -334.694807 where: bonds (distance) C4'-P energy: -69.392 bonds (distance) P-C4' energy: -62.729 flat angles C4'-P-C4' energy: -65.375 flat angles P-C4'-P energy: -44.215 tors. eta vs tors. theta energy: -92.984 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -1091.179089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.179089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.785770 (E_RNA) where: Base-Base interactions energy: -750.882 where: short stacking energy: -322.144 Base-Backbone interact. energy: -1.001 local terms energy: -340.902019 where: bonds (distance) C4'-P energy: -73.430 bonds (distance) P-C4' energy: -53.820 flat angles C4'-P-C4' energy: -70.073 flat angles P-C4'-P energy: -52.653 tors. eta vs tors. theta energy: -90.925 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -1040.397378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.397378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.184113 (E_RNA) where: Base-Base interactions energy: -724.112 where: short stacking energy: -287.310 Base-Backbone interact. energy: -0.613 local terms energy: -316.458994 where: bonds (distance) C4'-P energy: -62.868 bonds (distance) P-C4' energy: -63.669 flat angles C4'-P-C4' energy: -63.027 flat angles P-C4'-P energy: -40.878 tors. eta vs tors. theta energy: -86.017 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1361.966592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.966592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.483675 (E_RNA) where: Base-Base interactions energy: -945.022 where: short stacking energy: -431.093 Base-Backbone interact. energy: -1.330 local terms energy: -416.131774 where: bonds (distance) C4'-P energy: -71.487 bonds (distance) P-C4' energy: -75.832 flat angles C4'-P-C4' energy: -87.003 flat angles P-C4'-P energy: -57.632 tors. eta vs tors. theta energy: -124.178 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -1325.129536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.129536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.911518 (E_RNA) where: Base-Base interactions energy: -910.717 where: short stacking energy: -414.504 Base-Backbone interact. energy: -1.593 local terms energy: -413.601010 where: bonds (distance) C4'-P energy: -72.164 bonds (distance) P-C4' energy: -74.687 flat angles C4'-P-C4' energy: -80.816 flat angles P-C4'-P energy: -59.523 tors. eta vs tors. theta energy: -126.411 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -1281.611977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.611977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.367676 (E_RNA) where: Base-Base interactions energy: -879.876 where: short stacking energy: -374.906 Base-Backbone interact. energy: -1.622 local terms energy: -400.870041 where: bonds (distance) C4'-P energy: -76.917 bonds (distance) P-C4' energy: -70.845 flat angles C4'-P-C4' energy: -88.756 flat angles P-C4'-P energy: -61.091 tors. eta vs tors. theta energy: -103.262 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -1256.843185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.843185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.287266 (E_RNA) where: Base-Base interactions energy: -869.854 where: short stacking energy: -387.475 Base-Backbone interact. energy: -0.365 local terms energy: -388.068357 where: bonds (distance) C4'-P energy: -71.188 bonds (distance) P-C4' energy: -74.328 flat angles C4'-P-C4' energy: -77.668 flat angles P-C4'-P energy: -52.137 tors. eta vs tors. theta energy: -112.748 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -1230.662413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.662413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.259672 (E_RNA) where: Base-Base interactions energy: -850.012 where: short stacking energy: -349.177 Base-Backbone interact. energy: -3.083 local terms energy: -378.164030 where: bonds (distance) C4'-P energy: -70.170 bonds (distance) P-C4' energy: -70.562 flat angles C4'-P-C4' energy: -80.706 flat angles P-C4'-P energy: -54.799 tors. eta vs tors. theta energy: -101.926 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -1192.651073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.651073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.430302 (E_RNA) where: Base-Base interactions energy: -809.815 where: short stacking energy: -356.913 Base-Backbone interact. energy: -0.786 local terms energy: -382.828853 where: bonds (distance) C4'-P energy: -71.121 bonds (distance) P-C4' energy: -73.360 flat angles C4'-P-C4' energy: -79.105 flat angles P-C4'-P energy: -55.876 tors. eta vs tors. theta energy: -103.367 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -1107.379723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.379723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.642432 (E_RNA) where: Base-Base interactions energy: -768.528 where: short stacking energy: -329.544 Base-Backbone interact. energy: 0.467 local terms energy: -340.581765 where: bonds (distance) C4'-P energy: -51.845 bonds (distance) P-C4' energy: -61.739 flat angles C4'-P-C4' energy: -85.335 flat angles P-C4'-P energy: -54.122 tors. eta vs tors. theta energy: -87.540 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -1058.994284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.994284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.873130 (E_RNA) where: Base-Base interactions energy: -743.000 where: short stacking energy: -301.493 Base-Backbone interact. energy: -1.119 local terms energy: -315.754067 where: bonds (distance) C4'-P energy: -69.215 bonds (distance) P-C4' energy: -48.518 flat angles C4'-P-C4' energy: -75.745 flat angles P-C4'-P energy: -40.408 tors. eta vs tors. theta energy: -81.868 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -1033.091353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.091353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.412724 (E_RNA) where: Base-Base interactions energy: -738.659 where: short stacking energy: -297.096 Base-Backbone interact. energy: -0.233 local terms energy: -295.521211 where: bonds (distance) C4'-P energy: -65.019 bonds (distance) P-C4' energy: -56.950 flat angles C4'-P-C4' energy: -65.592 flat angles P-C4'-P energy: -38.773 tors. eta vs tors. theta energy: -69.188 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -1021.580845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.580845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.803919 (E_RNA) where: Base-Base interactions energy: -727.996 where: short stacking energy: -286.330 Base-Backbone interact. energy: -0.494 local terms energy: -294.314388 where: bonds (distance) C4'-P energy: -58.196 bonds (distance) P-C4' energy: -47.694 flat angles C4'-P-C4' energy: -66.600 flat angles P-C4'-P energy: -47.198 tors. eta vs tors. theta energy: -74.627 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1334.589460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.589460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.896312 (E_RNA) where: Base-Base interactions energy: -908.052 where: short stacking energy: -406.173 Base-Backbone interact. energy: -0.029 local terms energy: -426.815205 where: bonds (distance) C4'-P energy: -69.185 bonds (distance) P-C4' energy: -79.926 flat angles C4'-P-C4' energy: -92.506 flat angles P-C4'-P energy: -65.009 tors. eta vs tors. theta energy: -120.190 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. 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: -1332.613929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.613929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.360287 (E_RNA) where: Base-Base interactions energy: -920.145 where: short stacking energy: -425.905 Base-Backbone interact. energy: -1.119 local terms energy: -412.096401 where: bonds (distance) C4'-P energy: -69.747 bonds (distance) P-C4' energy: -76.194 flat angles C4'-P-C4' energy: -85.941 flat angles P-C4'-P energy: -55.341 tors. eta vs tors. theta energy: -124.873 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -1294.142467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.142467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.525282 (E_RNA) where: Base-Base interactions energy: -895.627 where: short stacking energy: -392.303 Base-Backbone interact. energy: -0.857 local terms energy: -398.040689 where: bonds (distance) C4'-P energy: -75.123 bonds (distance) P-C4' energy: -66.337 flat angles C4'-P-C4' energy: -84.256 flat angles P-C4'-P energy: -52.815 tors. eta vs tors. theta energy: -119.510 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -1280.116300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.116300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.321957 (E_RNA) where: Base-Base interactions energy: -883.918 where: short stacking energy: -377.254 Base-Backbone interact. energy: -1.292 local terms energy: -395.111915 where: bonds (distance) C4'-P energy: -74.869 bonds (distance) P-C4' energy: -60.771 flat angles C4'-P-C4' energy: -87.768 flat angles P-C4'-P energy: -56.613 tors. eta vs tors. theta energy: -115.091 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -1199.904950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.904950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.498306 (E_RNA) where: Base-Base interactions energy: -823.854 where: short stacking energy: -357.919 Base-Backbone interact. energy: -0.588 local terms energy: -376.056524 where: bonds (distance) C4'-P energy: -63.651 bonds (distance) P-C4' energy: -69.527 flat angles C4'-P-C4' energy: -82.104 flat angles P-C4'-P energy: -60.248 tors. eta vs tors. theta energy: -100.526 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -1172.993680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.993680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.809164 (E_RNA) where: Base-Base interactions energy: -797.303 where: short stacking energy: -339.138 Base-Backbone interact. energy: 1.017 local terms energy: -377.522703 where: bonds (distance) C4'-P energy: -70.175 bonds (distance) P-C4' energy: -75.536 flat angles C4'-P-C4' energy: -80.502 flat angles P-C4'-P energy: -52.999 tors. eta vs tors. theta energy: -98.310 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -1138.937097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.937097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.860004 (E_RNA) where: Base-Base interactions energy: -790.685 where: short stacking energy: -332.320 Base-Backbone interact. energy: -0.047 local terms energy: -349.128000 where: bonds (distance) C4'-P energy: -62.995 bonds (distance) P-C4' energy: -69.434 flat angles C4'-P-C4' energy: -78.004 flat angles P-C4'-P energy: -45.108 tors. eta vs tors. theta energy: -93.586 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -1063.582039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.582039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.416601 (E_RNA) where: Base-Base interactions energy: -744.242 where: short stacking energy: -314.086 Base-Backbone interact. energy: -0.882 local terms energy: -319.293034 where: bonds (distance) C4'-P energy: -67.968 bonds (distance) P-C4' energy: -46.940 flat angles C4'-P-C4' energy: -70.640 flat angles P-C4'-P energy: -59.947 tors. eta vs tors. theta energy: -73.798 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -1064.145888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.145888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.677522 (E_RNA) where: Base-Base interactions energy: -743.386 where: short stacking energy: -297.280 Base-Backbone interact. energy: -1.060 local terms energy: -320.231284 where: bonds (distance) C4'-P energy: -54.358 bonds (distance) P-C4' energy: -66.541 flat angles C4'-P-C4' energy: -78.787 flat angles P-C4'-P energy: -42.063 tors. eta vs tors. theta energy: -78.483 Dist. restrs. and SS energy: 0.532 (S_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: 191 Temperature: 1.350000 Total energy: -1026.472576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.472576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.593100 (E_RNA) where: Base-Base interactions energy: -708.863 where: short stacking energy: -283.670 Base-Backbone interact. energy: -1.154 local terms energy: -317.576746 where: bonds (distance) C4'-P energy: -66.533 bonds (distance) P-C4' energy: -73.054 flat angles C4'-P-C4' energy: -61.264 flat angles P-C4'-P energy: -40.472 tors. eta vs tors. theta energy: -76.254 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1369.261451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.261451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.839714 (E_RNA) where: Base-Base interactions energy: -931.930 where: short stacking energy: -437.274 Base-Backbone interact. energy: -0.953 local terms energy: -436.956467 where: bonds (distance) C4'-P energy: -67.512 bonds (distance) P-C4' energy: -84.336 flat angles C4'-P-C4' energy: -91.978 flat angles P-C4'-P energy: -60.514 tors. eta vs tors. theta energy: -132.616 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. 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: -1322.968191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.968191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.154973 (E_RNA) where: Base-Base interactions energy: -908.967 where: short stacking energy: -398.071 Base-Backbone interact. energy: -1.326 local terms energy: -412.862028 where: bonds (distance) C4'-P energy: -78.779 bonds (distance) P-C4' energy: -76.769 flat angles C4'-P-C4' energy: -78.109 flat angles P-C4'-P energy: -61.899 tors. eta vs tors. theta energy: -117.306 Dist. restrs. and SS energy: 0.187 (S_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: 192 Temperature: 1.000000 Total energy: -1305.430587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.430587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.192815 (E_RNA) where: Base-Base interactions energy: -895.201 where: short stacking energy: -390.831 Base-Backbone interact. energy: 0.224 local terms energy: -411.215726 where: bonds (distance) C4'-P energy: -63.906 bonds (distance) P-C4' energy: -79.281 flat angles C4'-P-C4' energy: -89.327 flat angles P-C4'-P energy: -57.521 tors. eta vs tors. theta energy: -121.181 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -1241.348168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.348168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.729195 (E_RNA) where: Base-Base interactions energy: -842.348 where: short stacking energy: -366.465 Base-Backbone interact. energy: -0.976 local terms energy: -400.405254 where: bonds (distance) C4'-P energy: -76.879 bonds (distance) P-C4' energy: -70.666 flat angles C4'-P-C4' energy: -81.059 flat angles P-C4'-P energy: -65.379 tors. eta vs tors. theta energy: -106.422 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -1180.528562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.528562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.138552 (E_RNA) where: Base-Base interactions energy: -822.747 where: short stacking energy: -352.397 Base-Backbone interact. energy: -0.330 local terms energy: -358.061179 where: bonds (distance) C4'-P energy: -67.841 bonds (distance) P-C4' energy: -62.624 flat angles C4'-P-C4' energy: -75.566 flat angles P-C4'-P energy: -52.884 tors. eta vs tors. theta energy: -99.146 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -1185.676651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.676651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.963257 (E_RNA) where: Base-Base interactions energy: -825.683 where: short stacking energy: -365.732 Base-Backbone interact. energy: -1.851 local terms energy: -358.428868 where: bonds (distance) C4'-P energy: -65.889 bonds (distance) P-C4' energy: -70.058 flat angles C4'-P-C4' energy: -73.486 flat angles P-C4'-P energy: -48.493 tors. eta vs tors. theta energy: -100.502 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -1130.836828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.836828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.898790 (E_RNA) where: Base-Base interactions energy: -797.860 where: short stacking energy: -343.080 Base-Backbone interact. energy: -0.180 local terms energy: -333.858717 where: bonds (distance) C4'-P energy: -53.999 bonds (distance) P-C4' energy: -63.274 flat angles C4'-P-C4' energy: -65.046 flat angles P-C4'-P energy: -62.149 tors. eta vs tors. theta energy: -89.391 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -1088.062767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.062767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.218718 (E_RNA) where: Base-Base interactions energy: -734.770 where: short stacking energy: -310.777 Base-Backbone interact. energy: 0.007 local terms energy: -354.455690 where: bonds (distance) C4'-P energy: -72.264 bonds (distance) P-C4' energy: -66.127 flat angles C4'-P-C4' energy: -78.711 flat angles P-C4'-P energy: -47.055 tors. eta vs tors. theta energy: -90.299 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -1026.732904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.732904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.628681 (E_RNA) where: Base-Base interactions energy: -735.825 where: short stacking energy: -293.331 Base-Backbone interact. energy: 0.151 local terms energy: -291.954632 where: bonds (distance) C4'-P energy: -50.005 bonds (distance) P-C4' energy: -66.124 flat angles C4'-P-C4' energy: -60.502 flat angles P-C4'-P energy: -39.677 tors. eta vs tors. theta energy: -75.647 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -996.538772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.538772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.415177 (E_RNA) where: Base-Base interactions energy: -690.133 where: short stacking energy: -276.878 Base-Backbone interact. energy: 0.209 local terms energy: -307.491641 where: bonds (distance) C4'-P energy: -65.139 bonds (distance) P-C4' energy: -72.640 flat angles C4'-P-C4' energy: -62.856 flat angles P-C4'-P energy: -36.456 tors. eta vs tors. theta energy: -70.401 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1369.572586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.572586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.080015 (E_RNA) where: Base-Base interactions energy: -929.146 where: short stacking energy: -422.527 Base-Backbone interact. energy: -2.332 local terms energy: -438.601551 where: bonds (distance) C4'-P energy: -74.447 bonds (distance) P-C4' energy: -81.290 flat angles C4'-P-C4' energy: -91.578 flat angles P-C4'-P energy: -61.337 tors. eta vs tors. theta energy: -129.950 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -1299.537982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.537982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.470604 (E_RNA) where: Base-Base interactions energy: -895.215 where: short stacking energy: -390.643 Base-Backbone interact. energy: -1.786 local terms energy: -403.469546 where: bonds (distance) C4'-P energy: -76.746 bonds (distance) P-C4' energy: -68.550 flat angles C4'-P-C4' energy: -88.686 flat angles P-C4'-P energy: -63.126 tors. eta vs tors. theta energy: -106.362 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -1327.179999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.179999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.095723 (E_RNA) where: Base-Base interactions energy: -922.517 where: short stacking energy: -413.961 Base-Backbone interact. energy: -0.939 local terms energy: -404.639351 where: bonds (distance) C4'-P energy: -67.642 bonds (distance) P-C4' energy: -81.314 flat angles C4'-P-C4' energy: -82.391 flat angles P-C4'-P energy: -60.020 tors. eta vs tors. theta energy: -113.272 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -1242.019825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.019825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.572220 (E_RNA) where: Base-Base interactions energy: -875.089 where: short stacking energy: -388.093 Base-Backbone interact. energy: -1.116 local terms energy: -366.366957 where: bonds (distance) C4'-P energy: -59.151 bonds (distance) P-C4' energy: -62.471 flat angles C4'-P-C4' energy: -83.548 flat angles P-C4'-P energy: -52.716 tors. eta vs tors. theta energy: -108.481 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -1203.628644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.628644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.391225 (E_RNA) where: Base-Base interactions energy: -826.451 where: short stacking energy: -363.797 Base-Backbone interact. energy: -2.546 local terms energy: -375.394413 where: bonds (distance) C4'-P energy: -64.823 bonds (distance) P-C4' energy: -68.015 flat angles C4'-P-C4' energy: -79.565 flat angles P-C4'-P energy: -62.870 tors. eta vs tors. theta energy: -100.121 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -1169.955890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.955890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.982374 (E_RNA) where: Base-Base interactions energy: -808.597 where: short stacking energy: -351.308 Base-Backbone interact. energy: -1.857 local terms energy: -360.527884 where: bonds (distance) C4'-P energy: -74.969 bonds (distance) P-C4' energy: -58.857 flat angles C4'-P-C4' energy: -78.906 flat angles P-C4'-P energy: -49.906 tors. eta vs tors. theta energy: -97.890 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -1121.146557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.146557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.360135 (E_RNA) where: Base-Base interactions energy: -786.839 where: short stacking energy: -326.248 Base-Backbone interact. energy: -0.927 local terms energy: -334.593699 where: bonds (distance) C4'-P energy: -62.905 bonds (distance) P-C4' energy: -58.654 flat angles C4'-P-C4' energy: -75.973 flat angles P-C4'-P energy: -42.427 tors. eta vs tors. theta energy: -94.634 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -1063.631035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.631035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.001294 (E_RNA) where: Base-Base interactions energy: -743.306 where: short stacking energy: -300.514 Base-Backbone interact. energy: 3.680 local terms energy: -325.375212 where: bonds (distance) C4'-P energy: -72.131 bonds (distance) P-C4' energy: -62.493 flat angles C4'-P-C4' energy: -59.276 flat angles P-C4'-P energy: -54.962 tors. eta vs tors. theta energy: -76.512 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -1064.749871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.749871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.654544 (E_RNA) where: Base-Base interactions energy: -732.175 where: short stacking energy: -314.218 Base-Backbone interact. energy: -0.958 local terms energy: -332.522139 where: bonds (distance) C4'-P energy: -59.974 bonds (distance) P-C4' energy: -57.662 flat angles C4'-P-C4' energy: -72.386 flat angles P-C4'-P energy: -51.273 tors. eta vs tors. theta energy: -91.227 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -1017.945872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.945872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.738401 (E_RNA) where: Base-Base interactions energy: -744.586 where: short stacking energy: -312.749 Base-Backbone interact. energy: -0.471 local terms energy: -273.680832 where: bonds (distance) C4'-P energy: -53.946 bonds (distance) P-C4' energy: -48.125 flat angles C4'-P-C4' energy: -54.485 flat angles P-C4'-P energy: -32.512 tors. eta vs tors. theta energy: -84.613 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1358.021963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.021963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.543033 (E_RNA) where: Base-Base interactions energy: -937.101 where: short stacking energy: -415.565 Base-Backbone interact. energy: -2.036 local terms energy: -419.405386 where: bonds (distance) C4'-P energy: -67.527 bonds (distance) P-C4' energy: -77.611 flat angles C4'-P-C4' energy: -78.574 flat angles P-C4'-P energy: -68.830 tors. eta vs tors. theta energy: -126.863 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. 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: -1342.832839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.832839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.061591 (E_RNA) where: Base-Base interactions energy: -925.736 where: short stacking energy: -422.107 Base-Backbone interact. energy: -0.633 local terms energy: -416.692266 where: bonds (distance) C4'-P energy: -73.050 bonds (distance) P-C4' energy: -79.614 flat angles C4'-P-C4' energy: -81.720 flat angles P-C4'-P energy: -59.798 tors. eta vs tors. theta energy: -122.510 Dist. restrs. and SS energy: 0.229 (S_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: 194 Temperature: 1.000000 Total energy: -1286.445047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.445047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.848710 (E_RNA) where: Base-Base interactions energy: -880.062 where: short stacking energy: -377.818 Base-Backbone interact. energy: -1.605 local terms energy: -405.181469 where: bonds (distance) C4'-P energy: -73.908 bonds (distance) P-C4' energy: -78.424 flat angles C4'-P-C4' energy: -84.305 flat angles P-C4'-P energy: -56.668 tors. eta vs tors. theta energy: -111.877 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -1235.727144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.727144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.276581 (E_RNA) where: Base-Base interactions energy: -855.064 where: short stacking energy: -374.178 Base-Backbone interact. energy: 0.559 local terms energy: -381.771102 where: bonds (distance) C4'-P energy: -57.893 bonds (distance) P-C4' energy: -71.465 flat angles C4'-P-C4' energy: -82.385 flat angles P-C4'-P energy: -63.795 tors. eta vs tors. theta energy: -106.233 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -1201.941589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.941589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.462671 (E_RNA) where: Base-Base interactions energy: -826.066 where: short stacking energy: -360.012 Base-Backbone interact. energy: 1.120 local terms energy: -377.517207 where: bonds (distance) C4'-P energy: -79.799 bonds (distance) P-C4' energy: -67.866 flat angles C4'-P-C4' energy: -73.995 flat angles P-C4'-P energy: -53.069 tors. eta vs tors. theta energy: -102.789 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -1154.056619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.056619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.347405 (E_RNA) where: Base-Base interactions energy: -784.409 where: short stacking energy: -339.045 Base-Backbone interact. energy: 1.147 local terms energy: -371.084886 where: bonds (distance) C4'-P energy: -68.265 bonds (distance) P-C4' energy: -68.277 flat angles C4'-P-C4' energy: -79.822 flat angles P-C4'-P energy: -60.007 tors. eta vs tors. theta energy: -94.714 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -1141.138826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.138826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.471067 (E_RNA) where: Base-Base interactions energy: -785.305 where: short stacking energy: -329.130 Base-Backbone interact. energy: -0.016 local terms energy: -356.149970 where: bonds (distance) C4'-P energy: -63.359 bonds (distance) P-C4' energy: -59.899 flat angles C4'-P-C4' energy: -81.369 flat angles P-C4'-P energy: -46.826 tors. eta vs tors. theta energy: -104.696 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -1070.993495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.993495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.623544 (E_RNA) where: Base-Base interactions energy: -740.191 where: short stacking energy: -294.496 Base-Backbone interact. energy: -0.384 local terms energy: -331.048762 where: bonds (distance) C4'-P energy: -65.414 bonds (distance) P-C4' energy: -67.006 flat angles C4'-P-C4' energy: -68.147 flat angles P-C4'-P energy: -47.274 tors. eta vs tors. theta energy: -83.207 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -1064.574664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.574664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.053350 (E_RNA) where: Base-Base interactions energy: -757.773 where: short stacking energy: -305.385 Base-Backbone interact. energy: -1.107 local terms energy: -307.173781 where: bonds (distance) C4'-P energy: -59.512 bonds (distance) P-C4' energy: -62.574 flat angles C4'-P-C4' energy: -68.781 flat angles P-C4'-P energy: -39.704 tors. eta vs tors. theta energy: -76.601 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -1033.486831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.486831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.453701 (E_RNA) where: Base-Base interactions energy: -734.341 where: short stacking energy: -291.621 Base-Backbone interact. energy: 0.344 local terms energy: -300.456173 where: bonds (distance) C4'-P energy: -49.761 bonds (distance) P-C4' energy: -58.924 flat angles C4'-P-C4' energy: -68.517 flat angles P-C4'-P energy: -40.414 tors. eta vs tors. theta energy: -82.840 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1357.863881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.863881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.018657 (E_RNA) where: Base-Base interactions energy: -934.657 where: short stacking energy: -414.752 Base-Backbone interact. energy: -0.233 local terms energy: -424.127931 where: bonds (distance) C4'-P energy: -72.837 bonds (distance) P-C4' energy: -85.289 flat angles C4'-P-C4' energy: -79.548 flat angles P-C4'-P energy: -61.840 tors. eta vs tors. theta energy: -124.614 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1319.373698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.373698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.304043 (E_RNA) where: Base-Base interactions energy: -910.955 where: short stacking energy: -402.059 Base-Backbone interact. energy: -0.906 local terms energy: -408.442956 where: bonds (distance) C4'-P energy: -78.154 bonds (distance) P-C4' energy: -61.975 flat angles C4'-P-C4' energy: -87.416 flat angles P-C4'-P energy: -60.187 tors. eta vs tors. theta energy: -120.710 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -1278.313145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.313145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.361357 (E_RNA) where: Base-Base interactions energy: -876.664 where: short stacking energy: -393.219 Base-Backbone interact. energy: -1.106 local terms energy: -401.591394 where: bonds (distance) C4'-P energy: -60.466 bonds (distance) P-C4' energy: -75.839 flat angles C4'-P-C4' energy: -84.549 flat angles P-C4'-P energy: -63.784 tors. eta vs tors. theta energy: -116.954 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -1235.795204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.795204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.065138 (E_RNA) where: Base-Base interactions energy: -838.247 where: short stacking energy: -360.982 Base-Backbone interact. energy: 0.478 local terms energy: -398.296365 where: bonds (distance) C4'-P energy: -64.907 bonds (distance) P-C4' energy: -78.096 flat angles C4'-P-C4' energy: -87.684 flat angles P-C4'-P energy: -63.016 tors. eta vs tors. theta energy: -104.594 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -1209.440903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.440903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.961114 (E_RNA) where: Base-Base interactions energy: -844.358 where: short stacking energy: -370.762 Base-Backbone interact. energy: 0.371 local terms energy: -365.974181 where: bonds (distance) C4'-P energy: -63.197 bonds (distance) P-C4' energy: -70.771 flat angles C4'-P-C4' energy: -79.621 flat angles P-C4'-P energy: -43.477 tors. eta vs tors. theta energy: -108.909 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -1154.357435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.357435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.719406 (E_RNA) where: Base-Base interactions energy: -790.129 where: short stacking energy: -339.527 Base-Backbone interact. energy: -0.626 local terms energy: -364.964658 where: bonds (distance) C4'-P energy: -64.257 bonds (distance) P-C4' energy: -73.553 flat angles C4'-P-C4' energy: -83.228 flat angles P-C4'-P energy: -50.039 tors. eta vs tors. theta energy: -93.888 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -1116.496193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.496193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.572198 (E_RNA) where: Base-Base interactions energy: -781.658 where: short stacking energy: -331.488 Base-Backbone interact. energy: 1.999 local terms energy: -337.913320 where: bonds (distance) C4'-P energy: -65.346 bonds (distance) P-C4' energy: -69.855 flat angles C4'-P-C4' energy: -59.412 flat angles P-C4'-P energy: -49.386 tors. eta vs tors. theta energy: -93.915 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -1119.384453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.384453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.128112 (E_RNA) where: Base-Base interactions energy: -761.165 where: short stacking energy: -314.030 Base-Backbone interact. energy: 0.550 local terms energy: -360.513154 where: bonds (distance) C4'-P energy: -76.835 bonds (distance) P-C4' energy: -66.618 flat angles C4'-P-C4' energy: -65.509 flat angles P-C4'-P energy: -58.750 tors. eta vs tors. theta energy: -92.800 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -1046.537476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.537476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.611586 (E_RNA) where: Base-Base interactions energy: -731.712 where: short stacking energy: -315.507 Base-Backbone interact. energy: -0.974 local terms energy: -315.925642 where: bonds (distance) C4'-P energy: -65.273 bonds (distance) P-C4' energy: -64.886 flat angles C4'-P-C4' energy: -62.119 flat angles P-C4'-P energy: -38.750 tors. eta vs tors. theta energy: -84.898 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -1012.043683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.043683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.405578 (E_RNA) where: Base-Base interactions energy: -710.918 where: short stacking energy: -306.466 Base-Backbone interact. energy: -0.664 local terms energy: -301.823081 where: bonds (distance) C4'-P energy: -48.562 bonds (distance) P-C4' energy: -54.513 flat angles C4'-P-C4' energy: -71.666 flat angles P-C4'-P energy: -40.689 tors. eta vs tors. theta energy: -86.393 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1376.730569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.730569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.806317 (E_RNA) where: Base-Base interactions energy: -943.587 where: short stacking energy: -450.318 Base-Backbone interact. energy: 0.360 local terms energy: -434.579780 where: bonds (distance) C4'-P energy: -75.400 bonds (distance) P-C4' energy: -70.711 flat angles C4'-P-C4' energy: -89.834 flat angles P-C4'-P energy: -67.616 tors. eta vs tors. theta energy: -131.018 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -1324.790116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.790116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.755627 (E_RNA) where: Base-Base interactions energy: -935.951 where: short stacking energy: -416.851 Base-Backbone interact. energy: 0.328 local terms energy: -390.132550 where: bonds (distance) C4'-P energy: -63.931 bonds (distance) P-C4' energy: -63.607 flat angles C4'-P-C4' energy: -86.656 flat angles P-C4'-P energy: -53.945 tors. eta vs tors. theta energy: -121.994 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -1252.667654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.667654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.013093 (E_RNA) where: Base-Base interactions energy: -860.692 where: short stacking energy: -382.711 Base-Backbone interact. energy: -0.721 local terms energy: -391.600047 where: bonds (distance) C4'-P energy: -74.682 bonds (distance) P-C4' energy: -69.918 flat angles C4'-P-C4' energy: -86.874 flat angles P-C4'-P energy: -55.109 tors. eta vs tors. theta energy: -105.017 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -1237.569558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.569558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.363439 (E_RNA) where: Base-Base interactions energy: -874.456 where: short stacking energy: -378.153 Base-Backbone interact. energy: -1.195 local terms energy: -362.713392 where: bonds (distance) C4'-P energy: -61.167 bonds (distance) P-C4' energy: -58.604 flat angles C4'-P-C4' energy: -82.766 flat angles P-C4'-P energy: -47.132 tors. eta vs tors. theta energy: -113.044 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -1199.150761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.150761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.387109 (E_RNA) where: Base-Base interactions energy: -834.822 where: short stacking energy: -373.505 Base-Backbone interact. energy: -0.916 local terms energy: -364.648820 where: bonds (distance) C4'-P energy: -56.977 bonds (distance) P-C4' energy: -70.782 flat angles C4'-P-C4' energy: -78.739 flat angles P-C4'-P energy: -50.571 tors. eta vs tors. theta energy: -107.581 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -1166.874198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.874198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.960124 (E_RNA) where: Base-Base interactions energy: -813.977 where: short stacking energy: -343.694 Base-Backbone interact. energy: 1.778 local terms energy: -355.761052 where: bonds (distance) C4'-P energy: -61.939 bonds (distance) P-C4' energy: -65.703 flat angles C4'-P-C4' energy: -79.525 flat angles P-C4'-P energy: -51.821 tors. eta vs tors. theta energy: -96.774 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -1134.100940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.100940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.498257 (E_RNA) where: Base-Base interactions energy: -794.602 where: short stacking energy: -339.131 Base-Backbone interact. energy: -1.809 local terms energy: -338.087456 where: bonds (distance) C4'-P energy: -68.712 bonds (distance) P-C4' energy: -66.918 flat angles C4'-P-C4' energy: -63.971 flat angles P-C4'-P energy: -41.070 tors. eta vs tors. theta energy: -97.417 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -1083.144647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.144647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.116095 (E_RNA) where: Base-Base interactions energy: -738.389 where: short stacking energy: -298.748 Base-Backbone interact. energy: 2.040 local terms energy: -347.767636 where: bonds (distance) C4'-P energy: -65.770 bonds (distance) P-C4' energy: -57.764 flat angles C4'-P-C4' energy: -81.813 flat angles P-C4'-P energy: -50.147 tors. eta vs tors. theta energy: -92.274 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -1060.653610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.653610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.703937 (E_RNA) where: Base-Base interactions energy: -756.310 where: short stacking energy: -315.007 Base-Backbone interact. energy: -1.255 local terms energy: -304.139175 where: bonds (distance) C4'-P energy: -55.519 bonds (distance) P-C4' energy: -53.518 flat angles C4'-P-C4' energy: -70.964 flat angles P-C4'-P energy: -43.191 tors. eta vs tors. theta energy: -80.947 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -1012.430601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.430601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.437512 (E_RNA) where: Base-Base interactions energy: -694.779 where: short stacking energy: -291.727 Base-Backbone interact. energy: 5.056 local terms energy: -323.715393 where: bonds (distance) C4'-P energy: -51.383 bonds (distance) P-C4' energy: -75.810 flat angles C4'-P-C4' energy: -85.017 flat angles P-C4'-P energy: -41.068 tors. eta vs tors. theta energy: -70.438 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1359.714800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.714800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.127478 (E_RNA) where: Base-Base interactions energy: -922.809 where: short stacking energy: -433.801 Base-Backbone interact. energy: 1.423 local terms energy: -438.742284 where: bonds (distance) C4'-P energy: -72.910 bonds (distance) P-C4' energy: -82.556 flat angles C4'-P-C4' energy: -87.298 flat angles P-C4'-P energy: -64.006 tors. eta vs tors. theta energy: -131.973 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -1352.924361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.924361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.866505 (E_RNA) where: Base-Base interactions energy: -927.578 where: short stacking energy: -419.896 Base-Backbone interact. energy: -1.528 local terms energy: -424.760737 where: bonds (distance) C4'-P energy: -77.764 bonds (distance) P-C4' energy: -81.797 flat angles C4'-P-C4' energy: -87.462 flat angles P-C4'-P energy: -56.122 tors. eta vs tors. theta energy: -121.616 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -1260.744079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.744079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.413808 (E_RNA) where: Base-Base interactions energy: -856.312 where: short stacking energy: -379.695 Base-Backbone interact. energy: -0.485 local terms energy: -404.616566 where: bonds (distance) C4'-P energy: -74.116 bonds (distance) P-C4' energy: -82.600 flat angles C4'-P-C4' energy: -76.470 flat angles P-C4'-P energy: -52.862 tors. eta vs tors. theta energy: -118.569 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -1257.149256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.149256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.240739 (E_RNA) where: Base-Base interactions energy: -866.093 where: short stacking energy: -382.346 Base-Backbone interact. energy: 0.045 local terms energy: -392.192274 where: bonds (distance) C4'-P energy: -59.120 bonds (distance) P-C4' energy: -73.924 flat angles C4'-P-C4' energy: -87.659 flat angles P-C4'-P energy: -51.508 tors. eta vs tors. theta energy: -119.982 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -1200.862571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.862571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.399055 (E_RNA) where: Base-Base interactions energy: -841.394 where: short stacking energy: -368.288 Base-Backbone interact. energy: -0.564 local terms energy: -359.440784 where: bonds (distance) C4'-P energy: -60.637 bonds (distance) P-C4' energy: -64.567 flat angles C4'-P-C4' energy: -76.696 flat angles P-C4'-P energy: -51.306 tors. eta vs tors. theta energy: -106.235 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -1176.208391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.208391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.980325 (E_RNA) where: Base-Base interactions energy: -832.864 where: short stacking energy: -363.646 Base-Backbone interact. energy: -0.558 local terms energy: -343.557637 where: bonds (distance) C4'-P energy: -46.835 bonds (distance) P-C4' energy: -70.600 flat angles C4'-P-C4' energy: -72.939 flat angles P-C4'-P energy: -46.007 tors. eta vs tors. theta energy: -107.176 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -1155.875705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.875705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.129308 (E_RNA) where: Base-Base interactions energy: -792.081 where: short stacking energy: -358.104 Base-Backbone interact. energy: 0.523 local terms energy: -365.571266 where: bonds (distance) C4'-P energy: -56.263 bonds (distance) P-C4' energy: -60.759 flat angles C4'-P-C4' energy: -83.621 flat angles P-C4'-P energy: -60.585 tors. eta vs tors. theta energy: -104.344 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -1076.235541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.235541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.466294 (E_RNA) where: Base-Base interactions energy: -749.933 where: short stacking energy: -310.689 Base-Backbone interact. energy: 3.003 local terms energy: -330.536040 where: bonds (distance) C4'-P energy: -55.790 bonds (distance) P-C4' energy: -70.600 flat angles C4'-P-C4' energy: -77.700 flat angles P-C4'-P energy: -44.542 tors. eta vs tors. theta energy: -81.904 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -1055.239530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.239530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.723269 (E_RNA) where: Base-Base interactions energy: -734.004 where: short stacking energy: -293.798 Base-Backbone interact. energy: -1.510 local terms energy: -321.209182 where: bonds (distance) C4'-P energy: -64.398 bonds (distance) P-C4' energy: -56.534 flat angles C4'-P-C4' energy: -70.409 flat angles P-C4'-P energy: -53.989 tors. eta vs tors. theta energy: -75.878 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -1022.952531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.952531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.105849 (E_RNA) where: Base-Base interactions energy: -703.095 where: short stacking energy: -276.622 Base-Backbone interact. energy: -0.644 local terms energy: -321.367516 where: bonds (distance) C4'-P energy: -55.690 bonds (distance) P-C4' energy: -71.794 flat angles C4'-P-C4' energy: -69.615 flat angles P-C4'-P energy: -50.750 tors. eta vs tors. theta energy: -73.518 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1378.156761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.156761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.148914 (E_RNA) where: Base-Base interactions energy: -951.773 where: short stacking energy: -417.385 Base-Backbone interact. energy: -0.257 local terms energy: -427.119028 where: bonds (distance) C4'-P energy: -78.463 bonds (distance) P-C4' energy: -67.497 flat angles C4'-P-C4' energy: -90.389 flat angles P-C4'-P energy: -62.764 tors. eta vs tors. theta energy: -128.006 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -1333.206980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.206980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.550736 (E_RNA) where: Base-Base interactions energy: -916.896 where: short stacking energy: -416.602 Base-Backbone interact. energy: -0.889 local terms energy: -415.764990 where: bonds (distance) C4'-P energy: -72.639 bonds (distance) P-C4' energy: -69.723 flat angles C4'-P-C4' energy: -88.422 flat angles P-C4'-P energy: -58.032 tors. eta vs tors. theta energy: -126.950 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -1286.809335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.809335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.881759 (E_RNA) where: Base-Base interactions energy: -887.565 where: short stacking energy: -398.079 Base-Backbone interact. energy: -0.910 local terms energy: -399.406632 where: bonds (distance) C4'-P energy: -73.197 bonds (distance) P-C4' energy: -77.923 flat angles C4'-P-C4' energy: -81.406 flat angles P-C4'-P energy: -54.292 tors. eta vs tors. theta energy: -112.588 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -1295.562351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.562351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.386266 (E_RNA) where: Base-Base interactions energy: -898.698 where: short stacking energy: -406.047 Base-Backbone interact. energy: 1.402 local terms energy: -399.089862 where: bonds (distance) C4'-P energy: -60.875 bonds (distance) P-C4' energy: -80.086 flat angles C4'-P-C4' energy: -77.149 flat angles P-C4'-P energy: -61.716 tors. eta vs tors. theta energy: -119.263 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -1209.062518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.062518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.907794 (E_RNA) where: Base-Base interactions energy: -843.164 where: short stacking energy: -370.086 Base-Backbone interact. energy: -0.809 local terms energy: -365.934692 where: bonds (distance) C4'-P energy: -70.676 bonds (distance) P-C4' energy: -67.868 flat angles C4'-P-C4' energy: -74.996 flat angles P-C4'-P energy: -45.654 tors. eta vs tors. theta energy: -106.740 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -1184.528255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.528255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.562879 (E_RNA) where: Base-Base interactions energy: -817.573 where: short stacking energy: -343.082 Base-Backbone interact. energy: -1.229 local terms energy: -366.760315 where: bonds (distance) C4'-P energy: -68.218 bonds (distance) P-C4' energy: -80.902 flat angles C4'-P-C4' energy: -76.875 flat angles P-C4'-P energy: -52.919 tors. eta vs tors. theta energy: -87.848 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -1115.339119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.339119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.178113 (E_RNA) where: Base-Base interactions energy: -774.431 where: short stacking energy: -335.574 Base-Backbone interact. energy: 0.314 local terms energy: -342.061155 where: bonds (distance) C4'-P energy: -66.140 bonds (distance) P-C4' energy: -67.080 flat angles C4'-P-C4' energy: -68.966 flat angles P-C4'-P energy: -42.217 tors. eta vs tors. theta energy: -97.658 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -1122.027956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.027956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.876745 (E_RNA) where: Base-Base interactions energy: -786.170 where: short stacking energy: -319.687 Base-Backbone interact. energy: 1.965 local terms energy: -338.671498 where: bonds (distance) C4'-P energy: -64.918 bonds (distance) P-C4' energy: -64.435 flat angles C4'-P-C4' energy: -71.926 flat angles P-C4'-P energy: -50.014 tors. eta vs tors. theta energy: -87.378 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -1033.941409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.941409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.714597 (E_RNA) where: Base-Base interactions energy: -725.220 where: short stacking energy: -299.883 Base-Backbone interact. energy: -2.125 local terms energy: -307.369672 where: bonds (distance) C4'-P energy: -58.848 bonds (distance) P-C4' energy: -63.833 flat angles C4'-P-C4' energy: -77.888 flat angles P-C4'-P energy: -41.069 tors. eta vs tors. theta energy: -65.732 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -988.851624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.851624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.468853 (E_RNA) where: Base-Base interactions energy: -689.244 where: short stacking energy: -282.702 Base-Backbone interact. energy: -1.164 local terms energy: -300.060653 where: bonds (distance) C4'-P energy: -58.048 bonds (distance) P-C4' energy: -55.932 flat angles C4'-P-C4' energy: -68.634 flat angles P-C4'-P energy: -44.274 tors. eta vs tors. theta energy: -73.173 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1375.060521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.060521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.444880 (E_RNA) where: Base-Base interactions energy: -948.559 where: short stacking energy: -420.863 Base-Backbone interact. energy: -2.242 local terms energy: -424.644196 where: bonds (distance) C4'-P energy: -79.979 bonds (distance) P-C4' energy: -76.315 flat angles C4'-P-C4' energy: -83.890 flat angles P-C4'-P energy: -64.433 tors. eta vs tors. theta energy: -120.027 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1346.402471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.402471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.213865 (E_RNA) where: Base-Base interactions energy: -900.137 where: short stacking energy: -419.849 Base-Backbone interact. energy: -0.455 local terms energy: -446.622106 where: bonds (distance) C4'-P energy: -78.995 bonds (distance) P-C4' energy: -78.710 flat angles C4'-P-C4' energy: -87.184 flat angles P-C4'-P energy: -68.101 tors. eta vs tors. theta energy: -133.631 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -1282.045957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.045957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.125308 (E_RNA) where: Base-Base interactions energy: -874.546 where: short stacking energy: -371.916 Base-Backbone interact. energy: -0.906 local terms energy: -407.673954 where: bonds (distance) C4'-P energy: -73.595 bonds (distance) P-C4' energy: -75.877 flat angles C4'-P-C4' energy: -79.012 flat angles P-C4'-P energy: -61.871 tors. eta vs tors. theta energy: -117.319 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -1236.813239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.813239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.896648 (E_RNA) where: Base-Base interactions energy: -846.568 where: short stacking energy: -362.304 Base-Backbone interact. energy: 0.075 local terms energy: -391.403576 where: bonds (distance) C4'-P energy: -70.488 bonds (distance) P-C4' energy: -67.321 flat angles C4'-P-C4' energy: -84.230 flat angles P-C4'-P energy: -62.928 tors. eta vs tors. theta energy: -106.437 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -1203.856368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.856368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.535320 (E_RNA) where: Base-Base interactions energy: -827.409 where: short stacking energy: -349.812 Base-Backbone interact. energy: -0.871 local terms energy: -376.255342 where: bonds (distance) C4'-P energy: -78.106 bonds (distance) P-C4' energy: -71.381 flat angles C4'-P-C4' energy: -70.515 flat angles P-C4'-P energy: -56.545 tors. eta vs tors. theta energy: -99.708 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -1158.115895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.115895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.058469 (E_RNA) where: Base-Base interactions energy: -791.647 where: short stacking energy: -318.947 Base-Backbone interact. energy: -1.606 local terms energy: -365.804696 where: bonds (distance) C4'-P energy: -69.461 bonds (distance) P-C4' energy: -69.532 flat angles C4'-P-C4' energy: -77.176 flat angles P-C4'-P energy: -52.329 tors. eta vs tors. theta energy: -97.307 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -1080.081611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.081611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.375411 (E_RNA) where: Base-Base interactions energy: -742.127 where: short stacking energy: -308.347 Base-Backbone interact. energy: -1.209 local terms energy: -338.038586 where: bonds (distance) C4'-P energy: -59.359 bonds (distance) P-C4' energy: -69.162 flat angles C4'-P-C4' energy: -70.569 flat angles P-C4'-P energy: -57.173 tors. eta vs tors. theta energy: -81.777 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -1099.229272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.229272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.929368 (E_RNA) where: Base-Base interactions energy: -755.312 where: short stacking energy: -314.892 Base-Backbone interact. energy: 2.718 local terms energy: -347.335151 where: bonds (distance) C4'-P energy: -66.599 bonds (distance) P-C4' energy: -66.487 flat angles C4'-P-C4' energy: -72.394 flat angles P-C4'-P energy: -45.865 tors. eta vs tors. theta energy: -95.990 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -1034.632496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.632496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.276130 (E_RNA) where: Base-Base interactions energy: -715.438 where: short stacking energy: -289.221 Base-Backbone interact. energy: 0.020 local terms energy: -320.857270 where: bonds (distance) C4'-P energy: -68.582 bonds (distance) P-C4' energy: -57.308 flat angles C4'-P-C4' energy: -63.089 flat angles P-C4'-P energy: -50.818 tors. eta vs tors. theta energy: -81.060 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -1028.309665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.309665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.355048 (E_RNA) where: Base-Base interactions energy: -721.148 where: short stacking energy: -298.876 Base-Backbone interact. energy: -1.408 local terms energy: -307.799274 where: bonds (distance) C4'-P energy: -57.881 bonds (distance) P-C4' energy: -50.469 flat angles C4'-P-C4' energy: -66.632 flat angles P-C4'-P energy: -52.066 tors. eta vs tors. theta energy: -80.752 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1375.081793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.081793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.665053 (E_RNA) where: Base-Base interactions energy: -949.183 where: short stacking energy: -419.919 Base-Backbone interact. energy: -0.084 local terms energy: -426.397613 where: bonds (distance) C4'-P energy: -75.359 bonds (distance) P-C4' energy: -81.741 flat angles C4'-P-C4' energy: -86.062 flat angles P-C4'-P energy: -60.263 tors. eta vs tors. theta energy: -122.972 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1362.362261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.362261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.369566 (E_RNA) where: Base-Base interactions energy: -924.142 where: short stacking energy: -432.363 Base-Backbone interact. energy: -0.058 local terms energy: -439.169967 where: bonds (distance) C4'-P energy: -80.388 bonds (distance) P-C4' energy: -80.228 flat angles C4'-P-C4' energy: -89.037 flat angles P-C4'-P energy: -58.532 tors. eta vs tors. theta energy: -130.985 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -1310.153790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.153790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.708239 (E_RNA) where: Base-Base interactions energy: -905.463 where: short stacking energy: -393.911 Base-Backbone interact. energy: -0.872 local terms energy: -404.373179 where: bonds (distance) C4'-P energy: -66.929 bonds (distance) P-C4' energy: -77.182 flat angles C4'-P-C4' energy: -85.364 flat angles P-C4'-P energy: -59.780 tors. eta vs tors. theta energy: -115.118 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -1236.716838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.716838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.596646 (E_RNA) where: Base-Base interactions energy: -851.994 where: short stacking energy: -386.335 Base-Backbone interact. energy: -0.790 local terms energy: -384.812611 where: bonds (distance) C4'-P energy: -64.175 bonds (distance) P-C4' energy: -69.167 flat angles C4'-P-C4' energy: -83.434 flat angles P-C4'-P energy: -58.245 tors. eta vs tors. theta energy: -109.791 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -1182.916083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.916083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.530814 (E_RNA) where: Base-Base interactions energy: -823.125 where: short stacking energy: -352.941 Base-Backbone interact. energy: -1.450 local terms energy: -358.955551 where: bonds (distance) C4'-P energy: -59.018 bonds (distance) P-C4' energy: -72.370 flat angles C4'-P-C4' energy: -74.362 flat angles P-C4'-P energy: -56.268 tors. eta vs tors. theta energy: -96.938 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -1178.405484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.405484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.288473 (E_RNA) where: Base-Base interactions energy: -802.974 where: short stacking energy: -340.385 Base-Backbone interact. energy: -1.131 local terms energy: -375.184127 where: bonds (distance) C4'-P energy: -68.765 bonds (distance) P-C4' energy: -81.506 flat angles C4'-P-C4' energy: -81.200 flat angles P-C4'-P energy: -55.032 tors. eta vs tors. theta energy: -88.681 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -1105.945800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.945800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.229069 (E_RNA) where: Base-Base interactions energy: -757.566 where: short stacking energy: -325.557 Base-Backbone interact. energy: -0.508 local terms energy: -349.155200 where: bonds (distance) C4'-P energy: -65.996 bonds (distance) P-C4' energy: -67.755 flat angles C4'-P-C4' energy: -73.879 flat angles P-C4'-P energy: -53.442 tors. eta vs tors. theta energy: -88.082 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -1086.528988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.528988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.822994 (E_RNA) where: Base-Base interactions energy: -763.682 where: short stacking energy: -332.794 Base-Backbone interact. energy: -0.953 local terms energy: -325.188087 where: bonds (distance) C4'-P energy: -55.863 bonds (distance) P-C4' energy: -74.650 flat angles C4'-P-C4' energy: -73.896 flat angles P-C4'-P energy: -33.509 tors. eta vs tors. theta energy: -87.270 Dist. restrs. and SS energy: 3.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -1053.073621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.073621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.226991 (E_RNA) where: Base-Base interactions energy: -732.093 where: short stacking energy: -312.320 Base-Backbone interact. energy: -0.582 local terms energy: -321.551749 where: bonds (distance) C4'-P energy: -61.178 bonds (distance) P-C4' energy: -60.750 flat angles C4'-P-C4' energy: -66.694 flat angles P-C4'-P energy: -44.116 tors. eta vs tors. theta energy: -88.814 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -1022.990395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.990395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.855194 (E_RNA) where: Base-Base interactions energy: -704.296 where: short stacking energy: -296.500 Base-Backbone interact. energy: -0.763 local terms energy: -318.796236 where: bonds (distance) C4'-P energy: -61.253 bonds (distance) P-C4' energy: -57.141 flat angles C4'-P-C4' energy: -77.694 flat angles P-C4'-P energy: -44.224 tors. eta vs tors. theta energy: -78.484 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1353.878858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.878858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.081729 (E_RNA) where: Base-Base interactions energy: -930.717 where: short stacking energy: -415.464 Base-Backbone interact. energy: -2.061 local terms energy: -421.303663 where: bonds (distance) C4'-P energy: -69.621 bonds (distance) P-C4' energy: -76.074 flat angles C4'-P-C4' energy: -85.652 flat angles P-C4'-P energy: -66.858 tors. eta vs tors. theta energy: -123.098 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -1322.616201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.616201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.248828 (E_RNA) where: Base-Base interactions energy: -915.529 where: short stacking energy: -400.567 Base-Backbone interact. energy: -0.781 local terms energy: -406.938759 where: bonds (distance) C4'-P energy: -67.470 bonds (distance) P-C4' energy: -69.841 flat angles C4'-P-C4' energy: -84.751 flat angles P-C4'-P energy: -62.664 tors. eta vs tors. theta energy: -122.212 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -1285.299174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.299174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.274239 (E_RNA) where: Base-Base interactions energy: -889.060 where: short stacking energy: -391.426 Base-Backbone interact. energy: 1.441 local terms energy: -398.654757 where: bonds (distance) C4'-P energy: -60.756 bonds (distance) P-C4' energy: -67.184 flat angles C4'-P-C4' energy: -92.681 flat angles P-C4'-P energy: -56.142 tors. eta vs tors. theta energy: -121.891 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -1235.253851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.253851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.259168 (E_RNA) where: Base-Base interactions energy: -860.379 where: short stacking energy: -372.358 Base-Backbone interact. energy: 0.658 local terms energy: -376.537933 where: bonds (distance) C4'-P energy: -69.458 bonds (distance) P-C4' energy: -64.348 flat angles C4'-P-C4' energy: -81.551 flat angles P-C4'-P energy: -61.313 tors. eta vs tors. theta energy: -99.868 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -1188.211075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.211075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.689887 (E_RNA) where: Base-Base interactions energy: -831.429 where: short stacking energy: -331.942 Base-Backbone interact. energy: -0.944 local terms energy: -356.316989 where: bonds (distance) C4'-P energy: -57.889 bonds (distance) P-C4' energy: -67.766 flat angles C4'-P-C4' energy: -79.818 flat angles P-C4'-P energy: -53.988 tors. eta vs tors. theta energy: -96.856 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -1157.141991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.141991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.835143 (E_RNA) where: Base-Base interactions energy: -821.341 where: short stacking energy: -354.392 Base-Backbone interact. energy: -2.059 local terms energy: -334.434742 where: bonds (distance) C4'-P energy: -43.655 bonds (distance) P-C4' energy: -68.337 flat angles C4'-P-C4' energy: -77.043 flat angles P-C4'-P energy: -51.472 tors. eta vs tors. theta energy: -93.927 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -1132.721274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.721274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.678376 (E_RNA) where: Base-Base interactions energy: -773.688 where: short stacking energy: -318.703 Base-Backbone interact. energy: -1.065 local terms energy: -358.925923 where: bonds (distance) C4'-P energy: -76.809 bonds (distance) P-C4' energy: -64.288 flat angles C4'-P-C4' energy: -74.086 flat angles P-C4'-P energy: -39.574 tors. eta vs tors. theta energy: -104.170 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -1116.323844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.323844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.402523 (E_RNA) where: Base-Base interactions energy: -797.079 where: short stacking energy: -330.086 Base-Backbone interact. energy: -0.862 local terms energy: -319.461756 where: bonds (distance) C4'-P energy: -56.223 bonds (distance) P-C4' energy: -63.068 flat angles C4'-P-C4' energy: -76.146 flat angles P-C4'-P energy: -40.019 tors. eta vs tors. theta energy: -84.006 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -1049.546958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.546958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.380946 (E_RNA) where: Base-Base interactions energy: -744.386 where: short stacking energy: -308.459 Base-Backbone interact. energy: -0.516 local terms energy: -305.479360 where: bonds (distance) C4'-P energy: -53.637 bonds (distance) P-C4' energy: -51.063 flat angles C4'-P-C4' energy: -72.910 flat angles P-C4'-P energy: -43.353 tors. eta vs tors. theta energy: -84.517 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -1024.718630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.718630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.304855 (E_RNA) where: Base-Base interactions energy: -701.059 where: short stacking energy: -287.836 Base-Backbone interact. energy: -0.711 local terms energy: -323.535496 where: bonds (distance) C4'-P energy: -63.161 bonds (distance) P-C4' energy: -61.526 flat angles C4'-P-C4' energy: -72.546 flat angles P-C4'-P energy: -45.060 tors. eta vs tors. theta energy: -81.243 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1349.945152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.945152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.600212 (E_RNA) where: Base-Base interactions energy: -932.278 where: short stacking energy: -416.432 Base-Backbone interact. energy: -2.143 local terms energy: -416.179564 where: bonds (distance) C4'-P energy: -74.922 bonds (distance) P-C4' energy: -74.229 flat angles C4'-P-C4' energy: -81.298 flat angles P-C4'-P energy: -61.324 tors. eta vs tors. theta energy: -124.407 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -1333.100367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.100367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.312693 (E_RNA) where: Base-Base interactions energy: -913.056 where: short stacking energy: -414.462 Base-Backbone interact. energy: -0.664 local terms energy: -420.592967 where: bonds (distance) C4'-P energy: -77.284 bonds (distance) P-C4' energy: -73.513 flat angles C4'-P-C4' energy: -88.472 flat angles P-C4'-P energy: -61.633 tors. eta vs tors. theta energy: -119.690 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -1310.803050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.803050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.485685 (E_RNA) where: Base-Base interactions energy: -901.955 where: short stacking energy: -401.360 Base-Backbone interact. energy: -1.210 local terms energy: -408.320527 where: bonds (distance) C4'-P energy: -74.797 bonds (distance) P-C4' energy: -82.212 flat angles C4'-P-C4' energy: -75.779 flat angles P-C4'-P energy: -54.300 tors. eta vs tors. theta energy: -121.233 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -1247.137582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.137582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.583551 (E_RNA) where: Base-Base interactions energy: -855.064 where: short stacking energy: -370.026 Base-Backbone interact. energy: -0.658 local terms energy: -391.861183 where: bonds (distance) C4'-P energy: -57.483 bonds (distance) P-C4' energy: -71.663 flat angles C4'-P-C4' energy: -93.246 flat angles P-C4'-P energy: -60.962 tors. eta vs tors. theta energy: -108.507 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -1199.675119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.675119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.517436 (E_RNA) where: Base-Base interactions energy: -826.938 where: short stacking energy: -353.937 Base-Backbone interact. energy: -1.111 local terms energy: -372.468811 where: bonds (distance) C4'-P energy: -67.526 bonds (distance) P-C4' energy: -72.339 flat angles C4'-P-C4' energy: -81.372 flat angles P-C4'-P energy: -43.981 tors. eta vs tors. theta energy: -107.251 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -1160.356073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.356073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.529355 (E_RNA) where: Base-Base interactions energy: -795.727 where: short stacking energy: -328.161 Base-Backbone interact. energy: -0.683 local terms energy: -365.118707 where: bonds (distance) C4'-P energy: -65.733 bonds (distance) P-C4' energy: -74.542 flat angles C4'-P-C4' energy: -81.281 flat angles P-C4'-P energy: -39.735 tors. eta vs tors. theta energy: -103.828 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -1117.327238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.327238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.526867 (E_RNA) where: Base-Base interactions energy: -799.477 where: short stacking energy: -347.093 Base-Backbone interact. energy: -2.122 local terms energy: -316.928169 where: bonds (distance) C4'-P energy: -59.974 bonds (distance) P-C4' energy: -55.547 flat angles C4'-P-C4' energy: -69.693 flat angles P-C4'-P energy: -39.995 tors. eta vs tors. theta energy: -91.719 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -1104.272216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.272216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.662221 (E_RNA) where: Base-Base interactions energy: -757.139 where: short stacking energy: -347.838 Base-Backbone interact. energy: -1.017 local terms energy: -347.506944 where: bonds (distance) C4'-P energy: -65.004 bonds (distance) P-C4' energy: -57.743 flat angles C4'-P-C4' energy: -79.977 flat angles P-C4'-P energy: -46.596 tors. eta vs tors. theta energy: -98.187 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -1055.787219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.787219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.363761 (E_RNA) where: Base-Base interactions energy: -731.058 where: short stacking energy: -316.734 Base-Backbone interact. energy: -1.579 local terms energy: -324.726874 where: bonds (distance) C4'-P energy: -46.755 bonds (distance) P-C4' energy: -56.637 flat angles C4'-P-C4' energy: -77.664 flat angles P-C4'-P energy: -56.899 tors. eta vs tors. theta energy: -86.772 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -1004.199693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.199693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.058999 (E_RNA) where: Base-Base interactions energy: -711.168 where: short stacking energy: -291.094 Base-Backbone interact. energy: -0.284 local terms energy: -293.607044 where: bonds (distance) C4'-P energy: -49.922 bonds (distance) P-C4' energy: -51.217 flat angles C4'-P-C4' energy: -71.964 flat angles P-C4'-P energy: -45.428 tors. eta vs tors. theta energy: -75.076 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1358.777285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.777285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.371199 (E_RNA) where: Base-Base interactions energy: -938.103 where: short stacking energy: -416.027 Base-Backbone interact. energy: -1.178 local terms energy: -420.090361 where: bonds (distance) C4'-P energy: -66.906 bonds (distance) P-C4' energy: -72.799 flat angles C4'-P-C4' energy: -80.461 flat angles P-C4'-P energy: -67.514 tors. eta vs tors. theta energy: -132.410 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -1310.739022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.739022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.529718 (E_RNA) where: Base-Base interactions energy: -884.959 where: short stacking energy: -395.878 Base-Backbone interact. energy: -1.909 local terms energy: -425.661737 where: bonds (distance) C4'-P energy: -75.458 bonds (distance) P-C4' energy: -85.817 flat angles C4'-P-C4' energy: -89.525 flat angles P-C4'-P energy: -66.983 tors. eta vs tors. theta energy: -107.879 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -1296.570684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.570684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.268449 (E_RNA) where: Base-Base interactions energy: -884.956 where: short stacking energy: -393.317 Base-Backbone interact. energy: -0.947 local terms energy: -411.365347 where: bonds (distance) C4'-P energy: -69.261 bonds (distance) P-C4' energy: -74.625 flat angles C4'-P-C4' energy: -91.872 flat angles P-C4'-P energy: -52.338 tors. eta vs tors. theta energy: -123.269 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -1245.940686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.940686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.800958 (E_RNA) where: Base-Base interactions energy: -862.524 where: short stacking energy: -368.775 Base-Backbone interact. energy: -0.708 local terms energy: -383.568293 where: bonds (distance) C4'-P energy: -66.879 bonds (distance) P-C4' energy: -74.680 flat angles C4'-P-C4' energy: -78.746 flat angles P-C4'-P energy: -57.473 tors. eta vs tors. theta energy: -105.790 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -1218.842223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.842223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.156712 (E_RNA) where: Base-Base interactions energy: -835.558 where: short stacking energy: -361.032 Base-Backbone interact. energy: -1.174 local terms energy: -382.424683 where: bonds (distance) C4'-P energy: -70.325 bonds (distance) P-C4' energy: -68.811 flat angles C4'-P-C4' energy: -87.092 flat angles P-C4'-P energy: -57.092 tors. eta vs tors. theta energy: -99.105 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -1193.227546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.227546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.544393 (E_RNA) where: Base-Base interactions energy: -832.096 where: short stacking energy: -374.017 Base-Backbone interact. energy: 0.065 local terms energy: -362.513772 where: bonds (distance) C4'-P energy: -69.147 bonds (distance) P-C4' energy: -66.005 flat angles C4'-P-C4' energy: -74.773 flat angles P-C4'-P energy: -48.230 tors. eta vs tors. theta energy: -104.358 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -1107.090198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.090198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.776734 (E_RNA) where: Base-Base interactions energy: -761.904 where: short stacking energy: -306.774 Base-Backbone interact. energy: 0.346 local terms energy: -346.218481 where: bonds (distance) C4'-P energy: -61.219 bonds (distance) P-C4' energy: -72.284 flat angles C4'-P-C4' energy: -81.046 flat angles P-C4'-P energy: -50.124 tors. eta vs tors. theta energy: -81.546 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -1083.143372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.143372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.517365 (E_RNA) where: Base-Base interactions energy: -730.995 where: short stacking energy: -308.357 Base-Backbone interact. energy: -1.655 local terms energy: -351.867033 where: bonds (distance) C4'-P energy: -76.016 bonds (distance) P-C4' energy: -67.697 flat angles C4'-P-C4' energy: -76.197 flat angles P-C4'-P energy: -46.703 tors. eta vs tors. theta energy: -85.254 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -1062.893203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.893203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.584779 (E_RNA) where: Base-Base interactions energy: -747.371 where: short stacking energy: -294.288 Base-Backbone interact. energy: 0.683 local terms energy: -316.896207 where: bonds (distance) C4'-P energy: -59.973 bonds (distance) P-C4' energy: -57.125 flat angles C4'-P-C4' energy: -76.111 flat angles P-C4'-P energy: -42.017 tors. eta vs tors. theta energy: -81.670 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. 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: -989.648841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.648841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.955952 (E_RNA) where: Base-Base interactions energy: -695.959 where: short stacking energy: -283.448 Base-Backbone interact. energy: -0.541 local terms energy: -294.455585 where: bonds (distance) C4'-P energy: -58.298 bonds (distance) P-C4' energy: -47.928 flat angles C4'-P-C4' energy: -77.936 flat angles P-C4'-P energy: -38.956 tors. eta vs tors. theta energy: -71.337 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1342.179945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.179945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.371123 (E_RNA) where: Base-Base interactions energy: -921.510 where: short stacking energy: -410.277 Base-Backbone interact. energy: -0.019 local terms energy: -421.842047 where: bonds (distance) C4'-P energy: -72.085 bonds (distance) P-C4' energy: -81.729 flat angles C4'-P-C4' energy: -86.938 flat angles P-C4'-P energy: -59.536 tors. eta vs tors. theta energy: -121.554 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -1341.967740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.967740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.284238 (E_RNA) where: Base-Base interactions energy: -919.357 where: short stacking energy: -418.010 Base-Backbone interact. energy: 0.744 local terms energy: -423.672072 where: bonds (distance) C4'-P energy: -70.957 bonds (distance) P-C4' energy: -84.614 flat angles C4'-P-C4' energy: -80.640 flat angles P-C4'-P energy: -58.747 tors. eta vs tors. theta energy: -128.715 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -1290.079452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.079452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.846211 (E_RNA) where: Base-Base interactions energy: -895.140 where: short stacking energy: -414.789 Base-Backbone interact. energy: -2.326 local terms energy: -394.380659 where: bonds (distance) C4'-P energy: -66.254 bonds (distance) P-C4' energy: -68.036 flat angles C4'-P-C4' energy: -80.976 flat angles P-C4'-P energy: -57.771 tors. eta vs tors. theta energy: -121.344 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -1224.747689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.747689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.372341 (E_RNA) where: Base-Base interactions energy: -846.719 where: short stacking energy: -367.388 Base-Backbone interact. energy: 2.927 local terms energy: -381.580089 where: bonds (distance) C4'-P energy: -62.711 bonds (distance) P-C4' energy: -77.132 flat angles C4'-P-C4' energy: -77.887 flat angles P-C4'-P energy: -64.664 tors. eta vs tors. theta energy: -99.187 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -1199.629889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.629889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.661269 (E_RNA) where: Base-Base interactions energy: -839.412 where: short stacking energy: -366.205 Base-Backbone interact. energy: -1.110 local terms energy: -360.139915 where: bonds (distance) C4'-P energy: -65.167 bonds (distance) P-C4' energy: -58.717 flat angles C4'-P-C4' energy: -84.243 flat angles P-C4'-P energy: -52.658 tors. eta vs tors. theta energy: -99.355 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -1169.357056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.357056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.037629 (E_RNA) where: Base-Base interactions energy: -802.850 where: short stacking energy: -351.569 Base-Backbone interact. energy: -1.358 local terms energy: -366.830032 where: bonds (distance) C4'-P energy: -77.945 bonds (distance) P-C4' energy: -73.550 flat angles C4'-P-C4' energy: -75.687 flat angles P-C4'-P energy: -42.981 tors. eta vs tors. theta energy: -96.667 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -1106.908852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.908852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.739886 (E_RNA) where: Base-Base interactions energy: -758.562 where: short stacking energy: -310.169 Base-Backbone interact. energy: -0.460 local terms energy: -348.717869 where: bonds (distance) C4'-P energy: -68.119 bonds (distance) P-C4' energy: -65.429 flat angles C4'-P-C4' energy: -73.304 flat angles P-C4'-P energy: -58.341 tors. eta vs tors. theta energy: -83.525 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -1067.392338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.392338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.921030 (E_RNA) where: Base-Base interactions energy: -745.230 where: short stacking energy: -302.426 Base-Backbone interact. energy: -0.618 local terms energy: -322.073640 where: bonds (distance) C4'-P energy: -58.747 bonds (distance) P-C4' energy: -60.985 flat angles C4'-P-C4' energy: -79.843 flat angles P-C4'-P energy: -46.340 tors. eta vs tors. theta energy: -76.158 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -1080.600730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.600730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.782860 (E_RNA) where: Base-Base interactions energy: -751.100 where: short stacking energy: -340.484 Base-Backbone interact. energy: -0.456 local terms energy: -330.227555 where: bonds (distance) C4'-P energy: -57.392 bonds (distance) P-C4' energy: -44.340 flat angles C4'-P-C4' energy: -79.770 flat angles P-C4'-P energy: -49.283 tors. eta vs tors. theta energy: -99.443 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -1006.596482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.596482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.149780 (E_RNA) where: Base-Base interactions energy: -701.251 where: short stacking energy: -280.699 Base-Backbone interact. energy: 1.156 local terms energy: -308.054665 where: bonds (distance) C4'-P energy: -74.967 bonds (distance) P-C4' energy: -59.320 flat angles C4'-P-C4' energy: -71.806 flat angles P-C4'-P energy: -34.144 tors. eta vs tors. theta energy: -67.817 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1366.729475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.729475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.115857 (E_RNA) where: Base-Base interactions energy: -941.026 where: short stacking energy: -425.691 Base-Backbone interact. energy: 0.924 local terms energy: -427.013967 where: bonds (distance) C4'-P energy: -74.226 bonds (distance) P-C4' energy: -73.575 flat angles C4'-P-C4' energy: -91.271 flat angles P-C4'-P energy: -57.874 tors. eta vs tors. theta energy: -130.069 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -1343.560792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.560792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.531888 (E_RNA) where: Base-Base interactions energy: -924.907 where: short stacking energy: -414.510 Base-Backbone interact. energy: -0.504 local terms energy: -419.120569 where: bonds (distance) C4'-P energy: -80.005 bonds (distance) P-C4' energy: -76.454 flat angles C4'-P-C4' energy: -87.356 flat angles P-C4'-P energy: -54.127 tors. eta vs tors. theta energy: -121.178 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -1273.530883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.530883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.358569 (E_RNA) where: Base-Base interactions energy: -866.056 where: short stacking energy: -377.637 Base-Backbone interact. energy: -0.593 local terms energy: -407.708849 where: bonds (distance) C4'-P energy: -82.217 bonds (distance) P-C4' energy: -71.365 flat angles C4'-P-C4' energy: -82.059 flat angles P-C4'-P energy: -59.745 tors. eta vs tors. theta energy: -112.323 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -1219.786686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.786686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.311061 (E_RNA) where: Base-Base interactions energy: -844.782 where: short stacking energy: -380.705 Base-Backbone interact. energy: -1.653 local terms energy: -373.875595 where: bonds (distance) C4'-P energy: -61.318 bonds (distance) P-C4' energy: -71.451 flat angles C4'-P-C4' energy: -85.302 flat angles P-C4'-P energy: -52.409 tors. eta vs tors. theta energy: -103.396 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -1188.459854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.459854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.775929 (E_RNA) where: Base-Base interactions energy: -833.213 where: short stacking energy: -364.745 Base-Backbone interact. energy: -0.401 local terms energy: -356.162434 where: bonds (distance) C4'-P energy: -57.230 bonds (distance) P-C4' energy: -63.638 flat angles C4'-P-C4' energy: -79.818 flat angles P-C4'-P energy: -47.672 tors. eta vs tors. theta energy: -107.805 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -1165.503691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.503691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.287911 (E_RNA) where: Base-Base interactions energy: -819.874 where: short stacking energy: -342.025 Base-Backbone interact. energy: 0.909 local terms energy: -347.322122 where: bonds (distance) C4'-P energy: -55.442 bonds (distance) P-C4' energy: -59.083 flat angles C4'-P-C4' energy: -88.365 flat angles P-C4'-P energy: -47.657 tors. eta vs tors. theta energy: -96.776 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -1114.406023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.406023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.211782 (E_RNA) where: Base-Base interactions energy: -773.326 where: short stacking energy: -313.956 Base-Backbone interact. energy: -1.421 local terms energy: -340.463972 where: bonds (distance) C4'-P energy: -61.152 bonds (distance) P-C4' energy: -75.301 flat angles C4'-P-C4' energy: -65.300 flat angles P-C4'-P energy: -52.896 tors. eta vs tors. theta energy: -85.815 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -1102.384421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.384421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.271558 (E_RNA) where: Base-Base interactions energy: -766.799 where: short stacking energy: -337.739 Base-Backbone interact. energy: -0.822 local terms energy: -335.650934 where: bonds (distance) C4'-P energy: -63.789 bonds (distance) P-C4' energy: -52.883 flat angles C4'-P-C4' energy: -79.632 flat angles P-C4'-P energy: -48.180 tors. eta vs tors. theta energy: -91.167 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -1040.112763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.112763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.383650 (E_RNA) where: Base-Base interactions energy: -693.824 where: short stacking energy: -280.353 Base-Backbone interact. energy: 0.394 local terms energy: -347.953528 where: bonds (distance) C4'-P energy: -73.915 bonds (distance) P-C4' energy: -71.043 flat angles C4'-P-C4' energy: -83.631 flat angles P-C4'-P energy: -42.697 tors. eta vs tors. theta energy: -76.667 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -1026.508596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.508596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.662612 (E_RNA) where: Base-Base interactions energy: -715.817 where: short stacking energy: -285.320 Base-Backbone interact. energy: 1.294 local terms energy: -313.140004 where: bonds (distance) C4'-P energy: -61.995 bonds (distance) P-C4' energy: -65.817 flat angles C4'-P-C4' energy: -57.361 flat angles P-C4'-P energy: -52.483 tors. eta vs tors. theta energy: -75.484 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1353.040002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.040002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.420144 (E_RNA) where: Base-Base interactions energy: -914.512 where: short stacking energy: -416.218 Base-Backbone interact. energy: -0.747 local terms energy: -438.160515 where: bonds (distance) C4'-P energy: -81.451 bonds (distance) P-C4' energy: -76.606 flat angles C4'-P-C4' energy: -92.029 flat angles P-C4'-P energy: -64.916 tors. eta vs tors. theta energy: -123.158 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -1274.018038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.018038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.354028 (E_RNA) where: Base-Base interactions energy: -864.685 where: short stacking energy: -377.017 Base-Backbone interact. energy: -0.775 local terms energy: -408.893088 where: bonds (distance) C4'-P energy: -75.743 bonds (distance) P-C4' energy: -80.565 flat angles C4'-P-C4' energy: -82.527 flat angles P-C4'-P energy: -61.684 tors. eta vs tors. theta energy: -108.374 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. 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: -1295.441662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.441662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.255866 (E_RNA) where: Base-Base interactions energy: -874.573 where: short stacking energy: -389.791 Base-Backbone interact. energy: -3.044 local terms energy: -418.638254 where: bonds (distance) C4'-P energy: -72.297 bonds (distance) P-C4' energy: -79.151 flat angles C4'-P-C4' energy: -85.238 flat angles P-C4'-P energy: -65.372 tors. eta vs tors. theta energy: -116.580 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -1221.930000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.930000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.889195 (E_RNA) where: Base-Base interactions energy: -836.147 where: short stacking energy: -379.165 Base-Backbone interact. energy: -0.808 local terms energy: -385.934206 where: bonds (distance) C4'-P energy: -66.015 bonds (distance) P-C4' energy: -68.272 flat angles C4'-P-C4' energy: -83.372 flat angles P-C4'-P energy: -50.718 tors. eta vs tors. theta energy: -117.557 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -1188.268366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.268366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.806541 (E_RNA) where: Base-Base interactions energy: -815.204 where: short stacking energy: -363.401 Base-Backbone interact. energy: -0.916 local terms energy: -372.686348 where: bonds (distance) C4'-P energy: -66.795 bonds (distance) P-C4' energy: -64.414 flat angles C4'-P-C4' energy: -85.223 flat angles P-C4'-P energy: -58.469 tors. eta vs tors. theta energy: -97.785 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -1170.085618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.085618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.862312 (E_RNA) where: Base-Base interactions energy: -812.545 where: short stacking energy: -355.625 Base-Backbone interact. energy: -0.688 local terms energy: -358.628712 where: bonds (distance) C4'-P energy: -50.493 bonds (distance) P-C4' energy: -68.628 flat angles C4'-P-C4' energy: -85.269 flat angles P-C4'-P energy: -55.908 tors. eta vs tors. theta energy: -98.331 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -1140.021612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.021612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.443182 (E_RNA) where: Base-Base interactions energy: -796.225 where: short stacking energy: -332.968 Base-Backbone interact. energy: -0.641 local terms energy: -343.577497 where: bonds (distance) C4'-P energy: -57.805 bonds (distance) P-C4' energy: -66.292 flat angles C4'-P-C4' energy: -77.722 flat angles P-C4'-P energy: -52.503 tors. eta vs tors. theta energy: -89.256 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -1077.500612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.500612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.431394 (E_RNA) where: Base-Base interactions energy: -772.187 where: short stacking energy: -314.864 Base-Backbone interact. energy: 2.463 local terms energy: -308.707960 where: bonds (distance) C4'-P energy: -75.218 bonds (distance) P-C4' energy: -53.731 flat angles C4'-P-C4' energy: -62.351 flat angles P-C4'-P energy: -40.915 tors. eta vs tors. theta energy: -76.494 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -1050.647101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.647101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.392585 (E_RNA) where: Base-Base interactions energy: -739.622 where: short stacking energy: -311.530 Base-Backbone interact. energy: -2.330 local terms energy: -309.440784 where: bonds (distance) C4'-P energy: -53.196 bonds (distance) P-C4' energy: -57.058 flat angles C4'-P-C4' energy: -64.138 flat angles P-C4'-P energy: -50.665 tors. eta vs tors. theta energy: -84.384 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -1032.421899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.421899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.963156 (E_RNA) where: Base-Base interactions energy: -739.414 where: short stacking energy: -313.514 Base-Backbone interact. energy: -1.003 local terms energy: -293.546388 where: bonds (distance) C4'-P energy: -56.154 bonds (distance) P-C4' energy: -63.084 flat angles C4'-P-C4' energy: -59.384 flat angles P-C4'-P energy: -37.785 tors. eta vs tors. theta energy: -77.140 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1372.939291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.939291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.109661 (E_RNA) where: Base-Base interactions energy: -938.667 where: short stacking energy: -433.179 Base-Backbone interact. energy: 1.030 local terms energy: -435.472940 where: bonds (distance) C4'-P energy: -69.935 bonds (distance) P-C4' energy: -80.446 flat angles C4'-P-C4' energy: -93.098 flat angles P-C4'-P energy: -63.581 tors. eta vs tors. theta energy: -128.412 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -1335.276019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.276019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.146442 (E_RNA) where: Base-Base interactions energy: -921.356 where: short stacking energy: -412.744 Base-Backbone interact. energy: -0.618 local terms energy: -414.172021 where: bonds (distance) C4'-P energy: -75.449 bonds (distance) P-C4' energy: -74.400 flat angles C4'-P-C4' energy: -76.801 flat angles P-C4'-P energy: -58.754 tors. eta vs tors. theta energy: -128.767 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -1275.746232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.746232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.250412 (E_RNA) where: Base-Base interactions energy: -872.365 where: short stacking energy: -376.157 Base-Backbone interact. energy: -1.358 local terms energy: -402.528244 where: bonds (distance) C4'-P energy: -65.147 bonds (distance) P-C4' energy: -70.458 flat angles C4'-P-C4' energy: -88.703 flat angles P-C4'-P energy: -67.482 tors. eta vs tors. theta energy: -110.738 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -1278.506675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.506675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.579846 (E_RNA) where: Base-Base interactions energy: -864.660 where: short stacking energy: -385.989 Base-Backbone interact. energy: -0.014 local terms energy: -414.905497 where: bonds (distance) C4'-P energy: -73.564 bonds (distance) P-C4' energy: -69.701 flat angles C4'-P-C4' energy: -83.466 flat angles P-C4'-P energy: -66.469 tors. eta vs tors. theta energy: -121.706 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -1162.310290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.310290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.561357 (E_RNA) where: Base-Base interactions energy: -812.794 where: short stacking energy: -367.294 Base-Backbone interact. energy: -0.382 local terms energy: -350.385697 where: bonds (distance) C4'-P energy: -62.287 bonds (distance) P-C4' energy: -64.231 flat angles C4'-P-C4' energy: -73.786 flat angles P-C4'-P energy: -43.914 tors. eta vs tors. theta energy: -106.167 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -1174.656726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.656726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.470366 (E_RNA) where: Base-Base interactions energy: -812.237 where: short stacking energy: -365.912 Base-Backbone interact. energy: -1.027 local terms energy: -362.206620 where: bonds (distance) C4'-P energy: -51.486 bonds (distance) P-C4' energy: -66.797 flat angles C4'-P-C4' energy: -70.081 flat angles P-C4'-P energy: -61.897 tors. eta vs tors. theta energy: -111.945 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -1135.527472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.527472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.496920 (E_RNA) where: Base-Base interactions energy: -781.581 where: short stacking energy: -325.592 Base-Backbone interact. energy: 0.867 local terms energy: -355.783688 where: bonds (distance) C4'-P energy: -68.155 bonds (distance) P-C4' energy: -60.317 flat angles C4'-P-C4' energy: -80.912 flat angles P-C4'-P energy: -47.705 tors. eta vs tors. theta energy: -98.695 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -1056.184740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.184740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.969296 (E_RNA) where: Base-Base interactions energy: -722.424 where: short stacking energy: -303.080 Base-Backbone interact. energy: -1.198 local terms energy: -333.346671 where: bonds (distance) C4'-P energy: -62.675 bonds (distance) P-C4' energy: -65.844 flat angles C4'-P-C4' energy: -71.774 flat angles P-C4'-P energy: -52.491 tors. eta vs tors. theta energy: -80.563 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -1042.610821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.610821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.601684 (E_RNA) where: Base-Base interactions energy: -738.877 where: short stacking energy: -309.445 Base-Backbone interact. energy: -0.634 local terms energy: -304.090560 where: bonds (distance) C4'-P energy: -52.486 bonds (distance) P-C4' energy: -67.950 flat angles C4'-P-C4' energy: -66.750 flat angles P-C4'-P energy: -44.966 tors. eta vs tors. theta energy: -71.938 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -1008.597056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.597056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.520504 (E_RNA) where: Base-Base interactions energy: -708.351 where: short stacking energy: -280.606 Base-Backbone interact. energy: -0.120 local terms energy: -301.049205 where: bonds (distance) C4'-P energy: -67.642 bonds (distance) P-C4' energy: -61.789 flat angles C4'-P-C4' energy: -51.858 flat angles P-C4'-P energy: -49.809 tors. eta vs tors. theta energy: -69.952 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1370.167129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.167129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.292091 (E_RNA) where: Base-Base interactions energy: -929.344 where: short stacking energy: -423.479 Base-Backbone interact. energy: -0.843 local terms energy: -441.105281 where: bonds (distance) C4'-P energy: -78.935 bonds (distance) P-C4' energy: -84.867 flat angles C4'-P-C4' energy: -86.572 flat angles P-C4'-P energy: -53.673 tors. eta vs tors. theta energy: -137.058 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1336.205381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.205381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.779805 (E_RNA) where: Base-Base interactions energy: -934.556 where: short stacking energy: -420.626 Base-Backbone interact. energy: -1.196 local terms energy: -401.027079 where: bonds (distance) C4'-P energy: -71.052 bonds (distance) P-C4' energy: -60.388 flat angles C4'-P-C4' energy: -82.189 flat angles P-C4'-P energy: -61.632 tors. eta vs tors. theta energy: -125.765 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -1323.584706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.584706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.080637 (E_RNA) where: Base-Base interactions energy: -907.605 where: short stacking energy: -389.013 Base-Backbone interact. energy: -1.724 local terms energy: -414.751187 where: bonds (distance) C4'-P energy: -72.237 bonds (distance) P-C4' energy: -76.544 flat angles C4'-P-C4' energy: -84.774 flat angles P-C4'-P energy: -61.027 tors. eta vs tors. theta energy: -120.169 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -1254.832577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.832577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.800709 (E_RNA) where: Base-Base interactions energy: -901.727 where: short stacking energy: -386.277 Base-Backbone interact. energy: 1.245 local terms energy: -355.319288 where: bonds (distance) C4'-P energy: -59.563 bonds (distance) P-C4' energy: -68.343 flat angles C4'-P-C4' energy: -86.340 flat angles P-C4'-P energy: -43.665 tors. eta vs tors. theta energy: -97.409 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -1197.378626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.378626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.960021 (E_RNA) where: Base-Base interactions energy: -818.442 where: short stacking energy: -354.652 Base-Backbone interact. energy: 1.419 local terms energy: -380.937352 where: bonds (distance) C4'-P energy: -73.463 bonds (distance) P-C4' energy: -66.789 flat angles C4'-P-C4' energy: -86.464 flat angles P-C4'-P energy: -56.916 tors. eta vs tors. theta energy: -97.306 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -1150.383418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.383418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.593920 (E_RNA) where: Base-Base interactions energy: -791.727 where: short stacking energy: -345.452 Base-Backbone interact. energy: -0.437 local terms energy: -359.429637 where: bonds (distance) C4'-P energy: -66.230 bonds (distance) P-C4' energy: -76.648 flat angles C4'-P-C4' energy: -81.593 flat angles P-C4'-P energy: -44.407 tors. eta vs tors. theta energy: -90.552 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -1102.693770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.693770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.144099 (E_RNA) where: Base-Base interactions energy: -777.567 where: short stacking energy: -326.276 Base-Backbone interact. energy: -1.584 local terms energy: -324.993537 where: bonds (distance) C4'-P energy: -61.443 bonds (distance) P-C4' energy: -44.977 flat angles C4'-P-C4' energy: -79.098 flat angles P-C4'-P energy: -56.380 tors. eta vs tors. theta energy: -83.096 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -1096.232159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.232159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.658919 (E_RNA) where: Base-Base interactions energy: -759.930 where: short stacking energy: -322.970 Base-Backbone interact. energy: -0.470 local terms energy: -336.259293 where: bonds (distance) C4'-P energy: -47.129 bonds (distance) P-C4' energy: -62.640 flat angles C4'-P-C4' energy: -76.745 flat angles P-C4'-P energy: -54.380 tors. eta vs tors. theta energy: -95.365 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -1068.037427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.037427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.947816 (E_RNA) where: Base-Base interactions energy: -756.768 where: short stacking energy: -308.433 Base-Backbone interact. energy: -0.249 local terms energy: -311.930269 where: bonds (distance) C4'-P energy: -54.080 bonds (distance) P-C4' energy: -61.661 flat angles C4'-P-C4' energy: -72.401 flat angles P-C4'-P energy: -39.670 tors. eta vs tors. theta energy: -84.118 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -1027.512624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.512624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.407991 (E_RNA) where: Base-Base interactions energy: -715.637 where: short stacking energy: -275.015 Base-Backbone interact. energy: -2.379 local terms energy: -310.391858 where: bonds (distance) C4'-P energy: -65.852 bonds (distance) P-C4' energy: -60.360 flat angles C4'-P-C4' energy: -68.114 flat angles P-C4'-P energy: -39.436 tors. eta vs tors. theta energy: -76.630 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1370.221814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.221814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.828740 (E_RNA) where: Base-Base interactions energy: -941.571 where: short stacking energy: -417.798 Base-Backbone interact. energy: -3.309 local terms energy: -426.949634 where: bonds (distance) C4'-P energy: -76.790 bonds (distance) P-C4' energy: -77.536 flat angles C4'-P-C4' energy: -87.483 flat angles P-C4'-P energy: -58.120 tors. eta vs tors. theta energy: -127.021 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -1322.787229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.787229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.086286 (E_RNA) where: Base-Base interactions energy: -911.426 where: short stacking energy: -406.253 Base-Backbone interact. energy: -0.331 local terms energy: -411.328579 where: bonds (distance) C4'-P energy: -72.452 bonds (distance) P-C4' energy: -66.178 flat angles C4'-P-C4' energy: -92.226 flat angles P-C4'-P energy: -56.637 tors. eta vs tors. theta energy: -123.836 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -1302.505306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.505306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.062264 (E_RNA) where: Base-Base interactions energy: -896.275 where: short stacking energy: -382.257 Base-Backbone interact. energy: -2.119 local terms energy: -404.668438 where: bonds (distance) C4'-P energy: -67.077 bonds (distance) P-C4' energy: -81.184 flat angles C4'-P-C4' energy: -85.475 flat angles P-C4'-P energy: -62.754 tors. eta vs tors. theta energy: -108.178 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -1254.836992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.836992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.144246 (E_RNA) where: Base-Base interactions energy: -872.643 where: short stacking energy: -370.542 Base-Backbone interact. energy: -1.501 local terms energy: -382.000118 where: bonds (distance) C4'-P energy: -70.049 bonds (distance) P-C4' energy: -71.218 flat angles C4'-P-C4' energy: -80.907 flat angles P-C4'-P energy: -51.141 tors. eta vs tors. theta energy: -108.685 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -1213.788313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.788313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.020654 (E_RNA) where: Base-Base interactions energy: -845.385 where: short stacking energy: -383.183 Base-Backbone interact. energy: -0.524 local terms energy: -369.112197 where: bonds (distance) C4'-P energy: -58.145 bonds (distance) P-C4' energy: -60.239 flat angles C4'-P-C4' energy: -84.409 flat angles P-C4'-P energy: -59.291 tors. eta vs tors. theta energy: -107.028 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -1148.633633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.633633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.142448 (E_RNA) where: Base-Base interactions energy: -816.536 where: short stacking energy: -366.584 Base-Backbone interact. energy: -0.486 local terms energy: -332.120400 where: bonds (distance) C4'-P energy: -56.814 bonds (distance) P-C4' energy: -57.743 flat angles C4'-P-C4' energy: -69.864 flat angles P-C4'-P energy: -47.290 tors. eta vs tors. theta energy: -100.409 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -1138.349436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.349436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.135117 (E_RNA) where: Base-Base interactions energy: -800.900 where: short stacking energy: -342.148 Base-Backbone interact. energy: 0.718 local terms energy: -339.953224 where: bonds (distance) C4'-P energy: -67.271 bonds (distance) P-C4' energy: -67.620 flat angles C4'-P-C4' energy: -73.168 flat angles P-C4'-P energy: -41.744 tors. eta vs tors. theta energy: -90.150 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -1099.115323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.115323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.759735 (E_RNA) where: Base-Base interactions energy: -748.449 where: short stacking energy: -318.441 Base-Backbone interact. energy: -0.809 local terms energy: -350.501133 where: bonds (distance) C4'-P energy: -70.392 bonds (distance) P-C4' energy: -63.819 flat angles C4'-P-C4' energy: -78.898 flat angles P-C4'-P energy: -52.857 tors. eta vs tors. theta energy: -84.535 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -1041.349053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.349053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.254934 (E_RNA) where: Base-Base interactions energy: -729.248 where: short stacking energy: -297.847 Base-Backbone interact. energy: -0.389 local terms energy: -312.618399 where: bonds (distance) C4'-P energy: -51.540 bonds (distance) P-C4' energy: -57.641 flat angles C4'-P-C4' energy: -74.218 flat angles P-C4'-P energy: -46.119 tors. eta vs tors. theta energy: -83.100 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -1011.149161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.149161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.411826 (E_RNA) where: Base-Base interactions energy: -716.799 where: short stacking energy: -295.514 Base-Backbone interact. energy: -0.970 local terms energy: -295.643534 where: bonds (distance) C4'-P energy: -54.883 bonds (distance) P-C4' energy: -63.349 flat angles C4'-P-C4' energy: -69.110 flat angles P-C4'-P energy: -33.025 tors. eta vs tors. theta energy: -75.276 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1368.314638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.314638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.232260 (E_RNA) where: Base-Base interactions energy: -942.243 where: short stacking energy: -425.903 Base-Backbone interact. energy: -0.536 local terms energy: -426.453552 where: bonds (distance) C4'-P energy: -77.355 bonds (distance) P-C4' energy: -62.645 flat angles C4'-P-C4' energy: -90.674 flat angles P-C4'-P energy: -64.551 tors. eta vs tors. theta energy: -131.228 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -1327.571706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.571706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.122061 (E_RNA) where: Base-Base interactions energy: -914.430 where: short stacking energy: -411.695 Base-Backbone interact. energy: 1.926 local terms energy: -416.617470 where: bonds (distance) C4'-P energy: -79.915 bonds (distance) P-C4' energy: -73.432 flat angles C4'-P-C4' energy: -89.974 flat angles P-C4'-P energy: -53.847 tors. eta vs tors. theta energy: -119.449 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -1288.535619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.535619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.148808 (E_RNA) where: Base-Base interactions energy: -905.507 where: short stacking energy: -394.466 Base-Backbone interact. energy: -2.077 local terms energy: -381.564229 where: bonds (distance) C4'-P energy: -68.271 bonds (distance) P-C4' energy: -54.867 flat angles C4'-P-C4' energy: -84.232 flat angles P-C4'-P energy: -57.902 tors. eta vs tors. theta energy: -116.292 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -1244.263152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.263152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.969314 (E_RNA) where: Base-Base interactions energy: -879.749 where: short stacking energy: -375.814 Base-Backbone interact. energy: 0.604 local terms energy: -365.824826 where: bonds (distance) C4'-P energy: -59.072 bonds (distance) P-C4' energy: -76.214 flat angles C4'-P-C4' energy: -81.051 flat angles P-C4'-P energy: -43.186 tors. eta vs tors. theta energy: -106.302 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -1231.047168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.047168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.832724 (E_RNA) where: Base-Base interactions energy: -851.926 where: short stacking energy: -393.347 Base-Backbone interact. energy: -0.890 local terms energy: -379.016428 where: bonds (distance) C4'-P energy: -59.403 bonds (distance) P-C4' energy: -64.345 flat angles C4'-P-C4' energy: -81.441 flat angles P-C4'-P energy: -56.558 tors. eta vs tors. theta energy: -117.270 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -1160.397505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.397505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.407090 (E_RNA) where: Base-Base interactions energy: -802.017 where: short stacking energy: -345.631 Base-Backbone interact. energy: -1.344 local terms energy: -358.046768 where: bonds (distance) C4'-P energy: -78.123 bonds (distance) P-C4' energy: -48.600 flat angles C4'-P-C4' energy: -76.339 flat angles P-C4'-P energy: -54.107 tors. eta vs tors. theta energy: -100.877 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -1089.121658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.121658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.442383 (E_RNA) where: Base-Base interactions energy: -770.436 where: short stacking energy: -308.856 Base-Backbone interact. energy: -0.752 local terms energy: -319.254993 where: bonds (distance) C4'-P energy: -67.351 bonds (distance) P-C4' energy: -54.363 flat angles C4'-P-C4' energy: -72.516 flat angles P-C4'-P energy: -48.197 tors. eta vs tors. theta energy: -76.828 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -1071.016323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.016323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.323477 (E_RNA) where: Base-Base interactions energy: -735.503 where: short stacking energy: -309.080 Base-Backbone interact. energy: 1.656 local terms energy: -338.477111 where: bonds (distance) C4'-P energy: -66.223 bonds (distance) P-C4' energy: -68.342 flat angles C4'-P-C4' energy: -81.024 flat angles P-C4'-P energy: -36.076 tors. eta vs tors. theta energy: -86.812 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -1090.115188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.115188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.824798 (E_RNA) where: Base-Base interactions energy: -767.278 where: short stacking energy: -319.644 Base-Backbone interact. energy: 1.903 local terms energy: -325.450559 where: bonds (distance) C4'-P energy: -58.152 bonds (distance) P-C4' energy: -60.960 flat angles C4'-P-C4' energy: -69.545 flat angles P-C4'-P energy: -45.745 tors. eta vs tors. theta energy: -91.049 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -1032.291776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.291776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.035309 (E_RNA) where: Base-Base interactions energy: -702.303 where: short stacking energy: -285.496 Base-Backbone interact. energy: 0.781 local terms energy: -331.513098 where: bonds (distance) C4'-P energy: -77.185 bonds (distance) P-C4' energy: -58.769 flat angles C4'-P-C4' energy: -66.849 flat angles P-C4'-P energy: -50.963 tors. eta vs tors. theta energy: -77.747 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1344.917016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.917016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.262410 (E_RNA) where: Base-Base interactions energy: -932.020 where: short stacking energy: -395.312 Base-Backbone interact. energy: -0.920 local terms energy: -412.321552 where: bonds (distance) C4'-P energy: -68.527 bonds (distance) P-C4' energy: -83.962 flat angles C4'-P-C4' energy: -85.860 flat angles P-C4'-P energy: -58.357 tors. eta vs tors. theta energy: -115.616 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -1317.109053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.109053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.790057 (E_RNA) where: Base-Base interactions energy: -906.998 where: short stacking energy: -405.851 Base-Backbone interact. energy: -0.784 local terms energy: -410.007971 where: bonds (distance) C4'-P energy: -65.491 bonds (distance) P-C4' energy: -80.576 flat angles C4'-P-C4' energy: -80.466 flat angles P-C4'-P energy: -59.411 tors. eta vs tors. theta energy: -124.064 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -1280.927927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.927927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.880521 (E_RNA) where: Base-Base interactions energy: -876.127 where: short stacking energy: -376.256 Base-Backbone interact. energy: -0.845 local terms energy: -404.908092 where: bonds (distance) C4'-P energy: -81.501 bonds (distance) P-C4' energy: -64.356 flat angles C4'-P-C4' energy: -84.848 flat angles P-C4'-P energy: -54.342 tors. eta vs tors. theta energy: -119.861 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -1248.253786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.253786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.029279 (E_RNA) where: Base-Base interactions energy: -846.095 where: short stacking energy: -366.568 Base-Backbone interact. energy: -0.584 local terms energy: -402.350437 where: bonds (distance) C4'-P energy: -74.187 bonds (distance) P-C4' energy: -80.315 flat angles C4'-P-C4' energy: -88.398 flat angles P-C4'-P energy: -50.895 tors. eta vs tors. theta energy: -108.555 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -1188.731380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.731380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.596345 (E_RNA) where: Base-Base interactions energy: -823.067 where: short stacking energy: -361.196 Base-Backbone interact. energy: -1.249 local terms energy: -365.279913 where: bonds (distance) C4'-P energy: -57.416 bonds (distance) P-C4' energy: -68.044 flat angles C4'-P-C4' energy: -81.330 flat angles P-C4'-P energy: -52.373 tors. eta vs tors. theta energy: -106.117 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -1152.728075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.728075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.451829 (E_RNA) where: Base-Base interactions energy: -796.346 where: short stacking energy: -349.814 Base-Backbone interact. energy: -2.001 local terms energy: -355.105277 where: bonds (distance) C4'-P energy: -60.933 bonds (distance) P-C4' energy: -64.895 flat angles C4'-P-C4' energy: -78.453 flat angles P-C4'-P energy: -57.271 tors. eta vs tors. theta energy: -93.554 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -1101.303571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.303571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.833889 (E_RNA) where: Base-Base interactions energy: -767.806 where: short stacking energy: -320.119 Base-Backbone interact. energy: -1.926 local terms energy: -332.101261 where: bonds (distance) C4'-P energy: -61.732 bonds (distance) P-C4' energy: -64.521 flat angles C4'-P-C4' energy: -70.763 flat angles P-C4'-P energy: -48.180 tors. eta vs tors. theta energy: -86.904 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -1090.375618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.375618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.916811 (E_RNA) where: Base-Base interactions energy: -750.292 where: short stacking energy: -323.347 Base-Backbone interact. energy: -2.276 local terms energy: -338.348837 where: bonds (distance) C4'-P energy: -67.678 bonds (distance) P-C4' energy: -79.194 flat angles C4'-P-C4' energy: -73.730 flat angles P-C4'-P energy: -33.504 tors. eta vs tors. theta energy: -84.243 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -1084.322842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.322842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.624321 (E_RNA) where: Base-Base interactions energy: -779.407 where: short stacking energy: -333.385 Base-Backbone interact. energy: -1.550 local terms energy: -303.667012 where: bonds (distance) C4'-P energy: -49.294 bonds (distance) P-C4' energy: -67.856 flat angles C4'-P-C4' energy: -64.129 flat angles P-C4'-P energy: -45.113 tors. eta vs tors. theta energy: -77.275 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -1023.737814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.737814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.426606 (E_RNA) where: Base-Base interactions energy: -718.167 where: short stacking energy: -291.729 Base-Backbone interact. energy: -1.198 local terms energy: -305.061195 where: bonds (distance) C4'-P energy: -47.588 bonds (distance) P-C4' energy: -58.335 flat angles C4'-P-C4' energy: -69.708 flat angles P-C4'-P energy: -44.919 tors. eta vs tors. theta energy: -84.511 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1377.251465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.251465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.566701 (E_RNA) where: Base-Base interactions energy: -925.838 where: short stacking energy: -426.596 Base-Backbone interact. energy: 2.321 local terms energy: -454.050531 where: bonds (distance) C4'-P energy: -83.729 bonds (distance) P-C4' energy: -82.904 flat angles C4'-P-C4' energy: -94.134 flat angles P-C4'-P energy: -66.655 tors. eta vs tors. theta energy: -126.628 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -1355.113407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.113407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.689484 (E_RNA) where: Base-Base interactions energy: -914.279 where: short stacking energy: -423.605 Base-Backbone interact. energy: -1.433 local terms energy: -439.976931 where: bonds (distance) C4'-P energy: -77.246 bonds (distance) P-C4' energy: -87.400 flat angles C4'-P-C4' energy: -93.212 flat angles P-C4'-P energy: -56.452 tors. eta vs tors. theta energy: -125.666 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -1262.048467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.048467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.922176 (E_RNA) where: Base-Base interactions energy: -867.903 where: short stacking energy: -400.306 Base-Backbone interact. energy: -0.753 local terms energy: -394.266483 where: bonds (distance) C4'-P energy: -70.971 bonds (distance) P-C4' energy: -67.295 flat angles C4'-P-C4' energy: -87.298 flat angles P-C4'-P energy: -61.253 tors. eta vs tors. theta energy: -107.449 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -1261.311394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.311394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.635515 (E_RNA) where: Base-Base interactions energy: -878.119 where: short stacking energy: -378.037 Base-Backbone interact. energy: -0.975 local terms energy: -382.541206 where: bonds (distance) C4'-P energy: -66.562 bonds (distance) P-C4' energy: -70.519 flat angles C4'-P-C4' energy: -75.825 flat angles P-C4'-P energy: -56.744 tors. eta vs tors. theta energy: -112.891 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -1214.262330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.262330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.923159 (E_RNA) where: Base-Base interactions energy: -831.197 where: short stacking energy: -368.167 Base-Backbone interact. energy: 0.449 local terms energy: -384.175181 where: bonds (distance) C4'-P energy: -71.070 bonds (distance) P-C4' energy: -78.007 flat angles C4'-P-C4' energy: -83.098 flat angles P-C4'-P energy: -44.974 tors. eta vs tors. theta energy: -107.025 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -1145.265716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.265716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.868106 (E_RNA) where: Base-Base interactions energy: -791.128 where: short stacking energy: -339.692 Base-Backbone interact. energy: -1.506 local terms energy: -353.233774 where: bonds (distance) C4'-P energy: -60.734 bonds (distance) P-C4' energy: -65.579 flat angles C4'-P-C4' energy: -83.734 flat angles P-C4'-P energy: -44.688 tors. eta vs tors. theta energy: -98.498 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -1119.267702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.267702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.835738 (E_RNA) where: Base-Base interactions energy: -771.324 where: short stacking energy: -327.621 Base-Backbone interact. energy: -1.525 local terms energy: -346.985949 where: bonds (distance) C4'-P energy: -55.439 bonds (distance) P-C4' energy: -70.867 flat angles C4'-P-C4' energy: -75.264 flat angles P-C4'-P energy: -58.307 tors. eta vs tors. theta energy: -87.108 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -1068.610385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.610385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.005034 (E_RNA) where: Base-Base interactions energy: -742.043 where: short stacking energy: -315.017 Base-Backbone interact. energy: 0.430 local terms energy: -328.392120 where: bonds (distance) C4'-P energy: -60.364 bonds (distance) P-C4' energy: -59.851 flat angles C4'-P-C4' energy: -79.345 flat angles P-C4'-P energy: -51.348 tors. eta vs tors. theta energy: -77.484 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -1050.003041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.003041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.802049 (E_RNA) where: Base-Base interactions energy: -742.364 where: short stacking energy: -316.078 Base-Backbone interact. energy: -0.105 local terms energy: -308.332608 where: bonds (distance) C4'-P energy: -58.096 bonds (distance) P-C4' energy: -52.533 flat angles C4'-P-C4' energy: -69.494 flat angles P-C4'-P energy: -35.889 tors. eta vs tors. theta energy: -92.321 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -1031.027861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.027861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.643922 (E_RNA) where: Base-Base interactions energy: -708.519 where: short stacking energy: -299.776 Base-Backbone interact. energy: -0.993 local terms energy: -323.131078 where: bonds (distance) C4'-P energy: -65.535 bonds (distance) P-C4' energy: -62.885 flat angles C4'-P-C4' energy: -71.476 flat angles P-C4'-P energy: -38.221 tors. eta vs tors. theta energy: -85.014 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1385.155627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.155627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.703719 (E_RNA) where: Base-Base interactions energy: -951.760 where: short stacking energy: -434.788 Base-Backbone interact. energy: -2.265 local terms energy: -431.679048 where: bonds (distance) C4'-P energy: -77.547 bonds (distance) P-C4' energy: -76.402 flat angles C4'-P-C4' energy: -84.132 flat angles P-C4'-P energy: -65.224 tors. eta vs tors. theta energy: -128.374 Dist. restrs. and SS energy: 0.548 (S_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: 213 Temperature: 0.950000 Total energy: -1342.000682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.000682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.301129 (E_RNA) where: Base-Base interactions energy: -925.691 where: short stacking energy: -427.136 Base-Backbone interact. energy: -0.711 local terms energy: -416.899676 where: bonds (distance) C4'-P energy: -73.239 bonds (distance) P-C4' energy: -69.842 flat angles C4'-P-C4' energy: -83.030 flat angles P-C4'-P energy: -61.990 tors. eta vs tors. theta energy: -128.798 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -1256.946959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.946959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.205060 (E_RNA) where: Base-Base interactions energy: -865.666 where: short stacking energy: -388.018 Base-Backbone interact. energy: -0.264 local terms energy: -391.275011 where: bonds (distance) C4'-P energy: -59.983 bonds (distance) P-C4' energy: -80.197 flat angles C4'-P-C4' energy: -78.638 flat angles P-C4'-P energy: -53.720 tors. eta vs tors. theta energy: -118.738 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -1252.310347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.310347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.184798 (E_RNA) where: Base-Base interactions energy: -855.983 where: short stacking energy: -366.391 Base-Backbone interact. energy: -0.617 local terms energy: -396.584874 where: bonds (distance) C4'-P energy: -77.764 bonds (distance) P-C4' energy: -69.005 flat angles C4'-P-C4' energy: -90.086 flat angles P-C4'-P energy: -56.658 tors. eta vs tors. theta energy: -103.072 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -1205.024266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.024266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.931858 (E_RNA) where: Base-Base interactions energy: -843.099 where: short stacking energy: -369.556 Base-Backbone interact. energy: -2.672 local terms energy: -360.160025 where: bonds (distance) C4'-P energy: -69.888 bonds (distance) P-C4' energy: -71.593 flat angles C4'-P-C4' energy: -75.006 flat angles P-C4'-P energy: -43.847 tors. eta vs tors. theta energy: -99.826 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -1149.960634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.960634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.605864 (E_RNA) where: Base-Base interactions energy: -790.247 where: short stacking energy: -321.409 Base-Backbone interact. energy: -0.117 local terms energy: -360.241639 where: bonds (distance) C4'-P energy: -77.763 bonds (distance) P-C4' energy: -69.308 flat angles C4'-P-C4' energy: -74.421 flat angles P-C4'-P energy: -50.714 tors. eta vs tors. theta energy: -88.036 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -1158.513564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.513564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.610943 (E_RNA) where: Base-Base interactions energy: -791.234 where: short stacking energy: -347.706 Base-Backbone interact. energy: -2.033 local terms energy: -366.344242 where: bonds (distance) C4'-P energy: -63.748 bonds (distance) P-C4' energy: -75.552 flat angles C4'-P-C4' energy: -71.296 flat angles P-C4'-P energy: -51.568 tors. eta vs tors. theta energy: -104.181 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -1097.258285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.258285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.590332 (E_RNA) where: Base-Base interactions energy: -756.488 where: short stacking energy: -326.590 Base-Backbone interact. energy: -0.040 local terms energy: -342.062134 where: bonds (distance) C4'-P energy: -67.036 bonds (distance) P-C4' energy: -68.853 flat angles C4'-P-C4' energy: -65.095 flat angles P-C4'-P energy: -48.911 tors. eta vs tors. theta energy: -92.167 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -1043.089531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.089531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.789376 (E_RNA) where: Base-Base interactions energy: -722.677 where: short stacking energy: -301.643 Base-Backbone interact. energy: -1.349 local terms energy: -319.763443 where: bonds (distance) C4'-P energy: -66.610 bonds (distance) P-C4' energy: -64.409 flat angles C4'-P-C4' energy: -76.116 flat angles P-C4'-P energy: -33.952 tors. eta vs tors. theta energy: -78.676 Dist. restrs. and SS energy: 0.700 (S_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: 213 Temperature: 1.350000 Total energy: -1032.439293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.439293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.074997 (E_RNA) where: Base-Base interactions energy: -719.957 where: short stacking energy: -289.138 Base-Backbone interact. energy: 3.350 local terms energy: -317.468124 where: bonds (distance) C4'-P energy: -59.463 bonds (distance) P-C4' energy: -72.744 flat angles C4'-P-C4' energy: -69.955 flat angles P-C4'-P energy: -32.142 tors. eta vs tors. theta energy: -83.163 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1365.745771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.745771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.037017 (E_RNA) where: Base-Base interactions energy: -931.041 where: short stacking energy: -416.957 Base-Backbone interact. energy: -2.251 local terms energy: -432.744985 where: bonds (distance) C4'-P energy: -76.417 bonds (distance) P-C4' energy: -84.296 flat angles C4'-P-C4' energy: -90.932 flat angles P-C4'-P energy: -59.188 tors. eta vs tors. theta energy: -121.913 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -1338.893691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.893691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.064698 (E_RNA) where: Base-Base interactions energy: -926.222 where: short stacking energy: -411.328 Base-Backbone interact. energy: -1.491 local terms energy: -412.351795 where: bonds (distance) C4'-P energy: -69.534 bonds (distance) P-C4' energy: -75.696 flat angles C4'-P-C4' energy: -86.527 flat angles P-C4'-P energy: -65.008 tors. eta vs tors. theta energy: -115.588 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -1269.188612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.188612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.812467 (E_RNA) where: Base-Base interactions energy: -870.158 where: short stacking energy: -385.979 Base-Backbone interact. energy: 0.139 local terms energy: -399.792846 where: bonds (distance) C4'-P energy: -67.880 bonds (distance) P-C4' energy: -80.756 flat angles C4'-P-C4' energy: -88.995 flat angles P-C4'-P energy: -46.989 tors. eta vs tors. theta energy: -115.172 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -1207.014407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.014407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.308874 (E_RNA) where: Base-Base interactions energy: -831.486 where: short stacking energy: -373.853 Base-Backbone interact. energy: -0.357 local terms energy: -375.466111 where: bonds (distance) C4'-P energy: -71.995 bonds (distance) P-C4' energy: -72.196 flat angles C4'-P-C4' energy: -81.441 flat angles P-C4'-P energy: -49.277 tors. eta vs tors. theta energy: -100.557 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -1252.815132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.815132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.032308 (E_RNA) where: Base-Base interactions energy: -886.775 where: short stacking energy: -366.499 Base-Backbone interact. energy: -2.121 local terms energy: -365.136870 where: bonds (distance) C4'-P energy: -76.400 bonds (distance) P-C4' energy: -64.253 flat angles C4'-P-C4' energy: -80.701 flat angles P-C4'-P energy: -43.779 tors. eta vs tors. theta energy: -100.003 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -1149.056371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.056371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.571064 (E_RNA) where: Base-Base interactions energy: -790.954 where: short stacking energy: -318.369 Base-Backbone interact. energy: -2.566 local terms energy: -356.051947 where: bonds (distance) C4'-P energy: -61.985 bonds (distance) P-C4' energy: -76.482 flat angles C4'-P-C4' energy: -79.574 flat angles P-C4'-P energy: -52.129 tors. eta vs tors. theta energy: -85.882 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -1132.880970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.880970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.252068 (E_RNA) where: Base-Base interactions energy: -785.295 where: short stacking energy: -322.571 Base-Backbone interact. energy: -0.964 local terms energy: -346.993181 where: bonds (distance) C4'-P energy: -57.627 bonds (distance) P-C4' energy: -74.918 flat angles C4'-P-C4' energy: -72.102 flat angles P-C4'-P energy: -41.827 tors. eta vs tors. theta energy: -100.519 Dist. restrs. and SS energy: 0.371 (S_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: 214 Temperature: 1.250000 Total energy: -1074.885067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.885067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.676864 (E_RNA) where: Base-Base interactions energy: -743.476 where: short stacking energy: -302.824 Base-Backbone interact. energy: -2.845 local terms energy: -329.355947 where: bonds (distance) C4'-P energy: -58.945 bonds (distance) P-C4' energy: -69.988 flat angles C4'-P-C4' energy: -82.737 flat angles P-C4'-P energy: -41.314 tors. eta vs tors. theta energy: -76.373 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -1035.974006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.974006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.819054 (E_RNA) where: Base-Base interactions energy: -721.304 where: short stacking energy: -287.494 Base-Backbone interact. energy: -0.337 local terms energy: -315.177443 where: bonds (distance) C4'-P energy: -67.071 bonds (distance) P-C4' energy: -71.982 flat angles C4'-P-C4' energy: -71.392 flat angles P-C4'-P energy: -32.147 tors. eta vs tors. theta energy: -72.585 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. 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: -1033.163604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.163604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.776777 (E_RNA) where: Base-Base interactions energy: -717.367 where: short stacking energy: -290.184 Base-Backbone interact. energy: 3.537 local terms energy: -319.946599 where: bonds (distance) C4'-P energy: -61.936 bonds (distance) P-C4' energy: -68.728 flat angles C4'-P-C4' energy: -72.170 flat angles P-C4'-P energy: -49.963 tors. eta vs tors. theta energy: -67.149 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1371.713907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.713907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.978567 (E_RNA) where: Base-Base interactions energy: -948.660 where: short stacking energy: -413.163 Base-Backbone interact. energy: -1.209 local terms energy: -423.109684 where: bonds (distance) C4'-P energy: -76.880 bonds (distance) P-C4' energy: -78.104 flat angles C4'-P-C4' energy: -84.862 flat angles P-C4'-P energy: -60.440 tors. eta vs tors. theta energy: -122.823 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -1295.492622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.492622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.299826 (E_RNA) where: Base-Base interactions energy: -881.027 where: short stacking energy: -401.317 Base-Backbone interact. energy: -0.515 local terms energy: -414.757852 where: bonds (distance) C4'-P energy: -72.122 bonds (distance) P-C4' energy: -75.989 flat angles C4'-P-C4' energy: -88.114 flat angles P-C4'-P energy: -59.275 tors. eta vs tors. theta energy: -119.257 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -1296.959698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.959698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.272777 (E_RNA) where: Base-Base interactions energy: -881.035 where: short stacking energy: -404.698 Base-Backbone interact. energy: -0.449 local terms energy: -416.788871 where: bonds (distance) C4'-P energy: -68.566 bonds (distance) P-C4' energy: -77.110 flat angles C4'-P-C4' energy: -85.085 flat angles P-C4'-P energy: -63.339 tors. eta vs tors. theta energy: -122.689 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -1288.662470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.662470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.076528 (E_RNA) where: Base-Base interactions energy: -881.418 where: short stacking energy: -364.995 Base-Backbone interact. energy: -2.251 local terms energy: -405.407398 where: bonds (distance) C4'-P energy: -79.058 bonds (distance) P-C4' energy: -80.068 flat angles C4'-P-C4' energy: -71.654 flat angles P-C4'-P energy: -66.268 tors. eta vs tors. theta energy: -108.359 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -1224.673161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.673161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.519479 (E_RNA) where: Base-Base interactions energy: -837.924 where: short stacking energy: -363.415 Base-Backbone interact. energy: -0.301 local terms energy: -387.294486 where: bonds (distance) C4'-P energy: -67.216 bonds (distance) P-C4' energy: -76.522 flat angles C4'-P-C4' energy: -81.249 flat angles P-C4'-P energy: -57.581 tors. eta vs tors. theta energy: -104.726 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -1150.829377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.829377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.337472 (E_RNA) where: Base-Base interactions energy: -805.850 where: short stacking energy: -338.364 Base-Backbone interact. energy: -1.561 local terms energy: -343.927271 where: bonds (distance) C4'-P energy: -63.961 bonds (distance) P-C4' energy: -63.446 flat angles C4'-P-C4' energy: -79.977 flat angles P-C4'-P energy: -43.493 tors. eta vs tors. theta energy: -93.051 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -1119.410103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.410103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.545109 (E_RNA) where: Base-Base interactions energy: -778.907 where: short stacking energy: -317.740 Base-Backbone interact. energy: -0.308 local terms energy: -341.329758 where: bonds (distance) C4'-P energy: -68.745 bonds (distance) P-C4' energy: -62.668 flat angles C4'-P-C4' energy: -76.124 flat angles P-C4'-P energy: -51.011 tors. eta vs tors. theta energy: -82.781 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -1086.471521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.471521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.176033 (E_RNA) where: Base-Base interactions energy: -747.989 where: short stacking energy: -315.665 Base-Backbone interact. energy: 3.602 local terms energy: -342.789434 where: bonds (distance) C4'-P energy: -54.946 bonds (distance) P-C4' energy: -71.578 flat angles C4'-P-C4' energy: -75.438 flat angles P-C4'-P energy: -47.749 tors. eta vs tors. theta energy: -93.078 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -1070.435744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.435744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.774995 (E_RNA) where: Base-Base interactions energy: -744.499 where: short stacking energy: -329.972 Base-Backbone interact. energy: -0.184 local terms energy: -327.091407 where: bonds (distance) C4'-P energy: -67.257 bonds (distance) P-C4' energy: -52.389 flat angles C4'-P-C4' energy: -67.865 flat angles P-C4'-P energy: -39.501 tors. eta vs tors. theta energy: -100.080 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -1035.895320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.895320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.647644 (E_RNA) where: Base-Base interactions energy: -738.890 where: short stacking energy: -294.655 Base-Backbone interact. energy: -0.002 local terms energy: -298.755130 where: bonds (distance) C4'-P energy: -57.034 bonds (distance) P-C4' energy: -44.755 flat angles C4'-P-C4' energy: -64.581 flat angles P-C4'-P energy: -42.378 tors. eta vs tors. theta energy: -90.007 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1359.144767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.144767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.548373 (E_RNA) where: Base-Base interactions energy: -922.089 where: short stacking energy: -420.316 Base-Backbone interact. energy: -0.161 local terms energy: -437.298729 where: bonds (distance) C4'-P energy: -77.695 bonds (distance) P-C4' energy: -81.210 flat angles C4'-P-C4' energy: -85.061 flat angles P-C4'-P energy: -64.944 tors. eta vs tors. theta energy: -128.389 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1278.067520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.067520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.748590 (E_RNA) where: Base-Base interactions energy: -870.785 where: short stacking energy: -398.540 Base-Backbone interact. energy: -0.661 local terms energy: -407.302764 where: bonds (distance) C4'-P energy: -75.773 bonds (distance) P-C4' energy: -75.961 flat angles C4'-P-C4' energy: -89.734 flat angles P-C4'-P energy: -55.130 tors. eta vs tors. theta energy: -110.705 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -1299.378345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.378345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.657636 (E_RNA) where: Base-Base interactions energy: -885.328 where: short stacking energy: -396.888 Base-Backbone interact. energy: -0.758 local terms energy: -413.572260 where: bonds (distance) C4'-P energy: -76.354 bonds (distance) P-C4' energy: -76.083 flat angles C4'-P-C4' energy: -86.558 flat angles P-C4'-P energy: -61.703 tors. eta vs tors. theta energy: -112.875 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -1284.841993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.841993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.894840 (E_RNA) where: Base-Base interactions energy: -890.305 where: short stacking energy: -392.032 Base-Backbone interact. energy: -1.940 local terms energy: -393.649803 where: bonds (distance) C4'-P energy: -68.610 bonds (distance) P-C4' energy: -75.886 flat angles C4'-P-C4' energy: -83.984 flat angles P-C4'-P energy: -56.087 tors. eta vs tors. theta energy: -109.083 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -1200.458063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.458063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.159714 (E_RNA) where: Base-Base interactions energy: -830.208 where: short stacking energy: -358.385 Base-Backbone interact. energy: 0.074 local terms energy: -371.025247 where: bonds (distance) C4'-P energy: -63.955 bonds (distance) P-C4' energy: -70.054 flat angles C4'-P-C4' energy: -78.391 flat angles P-C4'-P energy: -55.338 tors. eta vs tors. theta energy: -103.288 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -1144.137314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.137314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.270567 (E_RNA) where: Base-Base interactions energy: -790.021 where: short stacking energy: -342.023 Base-Backbone interact. energy: 3.445 local terms energy: -358.694918 where: bonds (distance) C4'-P energy: -51.550 bonds (distance) P-C4' energy: -59.263 flat angles C4'-P-C4' energy: -87.066 flat angles P-C4'-P energy: -59.270 tors. eta vs tors. theta energy: -101.546 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -1100.442659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.442659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.383951 (E_RNA) where: Base-Base interactions energy: -757.638 where: short stacking energy: -329.947 Base-Backbone interact. energy: 0.033 local terms energy: -343.779171 where: bonds (distance) C4'-P energy: -61.050 bonds (distance) P-C4' energy: -71.763 flat angles C4'-P-C4' energy: -73.920 flat angles P-C4'-P energy: -42.193 tors. eta vs tors. theta energy: -94.853 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -1097.968325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.968325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.750839 (E_RNA) where: Base-Base interactions energy: -765.880 where: short stacking energy: -329.980 Base-Backbone interact. energy: -0.357 local terms energy: -332.513472 where: bonds (distance) C4'-P energy: -57.449 bonds (distance) P-C4' energy: -51.854 flat angles C4'-P-C4' energy: -82.904 flat angles P-C4'-P energy: -53.602 tors. eta vs tors. theta energy: -86.705 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -1059.243968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.243968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.733910 (E_RNA) where: Base-Base interactions energy: -718.777 where: short stacking energy: -292.533 Base-Backbone interact. energy: 1.222 local terms energy: -342.179136 where: bonds (distance) C4'-P energy: -64.495 bonds (distance) P-C4' energy: -73.262 flat angles C4'-P-C4' energy: -75.753 flat angles P-C4'-P energy: -44.601 tors. eta vs tors. theta energy: -84.067 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -1032.563018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.563018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.396474 (E_RNA) where: Base-Base interactions energy: -743.840 where: short stacking energy: -293.295 Base-Backbone interact. energy: 2.876 local terms energy: -292.432505 where: bonds (distance) C4'-P energy: -44.355 bonds (distance) P-C4' energy: -55.480 flat angles C4'-P-C4' energy: -75.921 flat angles P-C4'-P energy: -45.930 tors. eta vs tors. theta energy: -70.746 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1355.874561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.874561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.204114 (E_RNA) where: Base-Base interactions energy: -923.934 where: short stacking energy: -425.302 Base-Backbone interact. energy: -0.887 local terms energy: -431.382788 where: bonds (distance) C4'-P energy: -72.342 bonds (distance) P-C4' energy: -85.200 flat angles C4'-P-C4' energy: -89.281 flat angles P-C4'-P energy: -56.012 tors. eta vs tors. theta energy: -128.546 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -1328.726798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.726798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.616970 (E_RNA) where: Base-Base interactions energy: -906.094 where: short stacking energy: -410.626 Base-Backbone interact. energy: -0.892 local terms energy: -422.631009 where: bonds (distance) C4'-P energy: -66.030 bonds (distance) P-C4' energy: -80.888 flat angles C4'-P-C4' energy: -84.120 flat angles P-C4'-P energy: -67.847 tors. eta vs tors. theta energy: -123.746 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -1282.585221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.585221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.360241 (E_RNA) where: Base-Base interactions energy: -872.369 where: short stacking energy: -390.921 Base-Backbone interact. energy: -0.551 local terms energy: -410.440120 where: bonds (distance) C4'-P energy: -79.891 bonds (distance) P-C4' energy: -76.069 flat angles C4'-P-C4' energy: -84.149 flat angles P-C4'-P energy: -60.926 tors. eta vs tors. theta energy: -109.405 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -1273.651387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.651387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.423336 (E_RNA) where: Base-Base interactions energy: -899.947 where: short stacking energy: -385.836 Base-Backbone interact. energy: -1.213 local terms energy: -373.263349 where: bonds (distance) C4'-P energy: -55.435 bonds (distance) P-C4' energy: -67.944 flat angles C4'-P-C4' energy: -80.683 flat angles P-C4'-P energy: -57.253 tors. eta vs tors. theta energy: -111.949 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -1217.898328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.898328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.102400 (E_RNA) where: Base-Base interactions energy: -835.084 where: short stacking energy: -362.887 Base-Backbone interact. energy: -0.958 local terms energy: -383.060825 where: bonds (distance) C4'-P energy: -68.153 bonds (distance) P-C4' energy: -83.507 flat angles C4'-P-C4' energy: -74.261 flat angles P-C4'-P energy: -57.497 tors. eta vs tors. theta energy: -99.642 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -1150.642511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.642511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.729170 (E_RNA) where: Base-Base interactions energy: -787.093 where: short stacking energy: -335.891 Base-Backbone interact. energy: -1.101 local terms energy: -363.535473 where: bonds (distance) C4'-P energy: -70.519 bonds (distance) P-C4' energy: -68.743 flat angles C4'-P-C4' energy: -80.796 flat angles P-C4'-P energy: -52.628 tors. eta vs tors. theta energy: -90.850 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -1124.103113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.103113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.965525 (E_RNA) where: Base-Base interactions energy: -770.325 where: short stacking energy: -337.678 Base-Backbone interact. energy: -0.999 local terms energy: -354.642027 where: bonds (distance) C4'-P energy: -65.210 bonds (distance) P-C4' energy: -75.128 flat angles C4'-P-C4' energy: -79.648 flat angles P-C4'-P energy: -45.349 tors. eta vs tors. theta energy: -89.307 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -1093.270426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.270426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.315324 (E_RNA) where: Base-Base interactions energy: -743.326 where: short stacking energy: -311.760 Base-Backbone interact. energy: -1.034 local terms energy: -349.955972 where: bonds (distance) C4'-P energy: -68.000 bonds (distance) P-C4' energy: -74.866 flat angles C4'-P-C4' energy: -74.227 flat angles P-C4'-P energy: -51.683 tors. eta vs tors. theta energy: -81.180 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -1074.112391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.112391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.631774 (E_RNA) where: Base-Base interactions energy: -737.391 where: short stacking energy: -303.130 Base-Backbone interact. energy: 1.134 local terms energy: -338.374887 where: bonds (distance) C4'-P energy: -71.946 bonds (distance) P-C4' energy: -56.387 flat angles C4'-P-C4' energy: -77.458 flat angles P-C4'-P energy: -49.241 tors. eta vs tors. theta energy: -83.344 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -1036.265528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.265528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.212444 (E_RNA) where: Base-Base interactions energy: -722.094 where: short stacking energy: -289.541 Base-Backbone interact. energy: -2.284 local terms energy: -313.834498 where: bonds (distance) C4'-P energy: -60.929 bonds (distance) P-C4' energy: -63.787 flat angles C4'-P-C4' energy: -76.874 flat angles P-C4'-P energy: -33.706 tors. eta vs tors. theta energy: -78.539 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1382.301775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.301775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.744179 (E_RNA) where: Base-Base interactions energy: -949.871 where: short stacking energy: -429.151 Base-Backbone interact. energy: -1.454 local terms energy: -431.419174 where: bonds (distance) C4'-P energy: -68.955 bonds (distance) P-C4' energy: -80.495 flat angles C4'-P-C4' energy: -92.921 flat angles P-C4'-P energy: -57.861 tors. eta vs tors. theta energy: -131.187 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -1361.860675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.860675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.928292 (E_RNA) where: Base-Base interactions energy: -928.292 where: short stacking energy: -432.603 Base-Backbone interact. energy: 0.939 local terms energy: -435.576032 where: bonds (distance) C4'-P energy: -65.015 bonds (distance) P-C4' energy: -71.079 flat angles C4'-P-C4' energy: -93.897 flat angles P-C4'-P energy: -71.062 tors. eta vs tors. theta energy: -134.523 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -1313.822315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.822315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.827851 (E_RNA) where: Base-Base interactions energy: -914.096 where: short stacking energy: -384.005 Base-Backbone interact. energy: -1.592 local terms energy: -399.139417 where: bonds (distance) C4'-P energy: -65.461 bonds (distance) P-C4' energy: -77.959 flat angles C4'-P-C4' energy: -90.247 flat angles P-C4'-P energy: -50.951 tors. eta vs tors. theta energy: -114.522 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -1206.927149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.927149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.713490 (E_RNA) where: Base-Base interactions energy: -829.517 where: short stacking energy: -385.345 Base-Backbone interact. energy: -0.617 local terms energy: -377.579430 where: bonds (distance) C4'-P energy: -63.587 bonds (distance) P-C4' energy: -69.447 flat angles C4'-P-C4' energy: -82.696 flat angles P-C4'-P energy: -54.129 tors. eta vs tors. theta energy: -107.721 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -1214.796383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.796383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.169040 (E_RNA) where: Base-Base interactions energy: -852.756 where: short stacking energy: -373.034 Base-Backbone interact. energy: -1.813 local terms energy: -360.600140 where: bonds (distance) C4'-P energy: -51.255 bonds (distance) P-C4' energy: -66.568 flat angles C4'-P-C4' energy: -79.078 flat angles P-C4'-P energy: -53.216 tors. eta vs tors. theta energy: -110.483 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -1168.288932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.288932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.609412 (E_RNA) where: Base-Base interactions energy: -816.902 where: short stacking energy: -341.941 Base-Backbone interact. energy: 1.201 local terms energy: -353.907632 where: bonds (distance) C4'-P energy: -67.644 bonds (distance) P-C4' energy: -61.450 flat angles C4'-P-C4' energy: -77.433 flat angles P-C4'-P energy: -52.220 tors. eta vs tors. theta energy: -95.160 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -1115.066054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.066054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.407782 (E_RNA) where: Base-Base interactions energy: -770.370 where: short stacking energy: -322.044 Base-Backbone interact. energy: -1.994 local terms energy: -343.043404 where: bonds (distance) C4'-P energy: -65.251 bonds (distance) P-C4' energy: -68.674 flat angles C4'-P-C4' energy: -71.753 flat angles P-C4'-P energy: -49.562 tors. eta vs tors. theta energy: -87.803 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -1068.542601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.542601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.253021 (E_RNA) where: Base-Base interactions energy: -749.486 where: short stacking energy: -315.213 Base-Backbone interact. energy: -1.014 local terms energy: -318.753471 where: bonds (distance) C4'-P energy: -62.508 bonds (distance) P-C4' energy: -56.360 flat angles C4'-P-C4' energy: -71.783 flat angles P-C4'-P energy: -48.999 tors. eta vs tors. theta energy: -79.103 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -1059.069272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.069272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.642204 (E_RNA) where: Base-Base interactions energy: -738.782 where: short stacking energy: -299.451 Base-Backbone interact. energy: -1.108 local terms energy: -319.752273 where: bonds (distance) C4'-P energy: -62.412 bonds (distance) P-C4' energy: -59.753 flat angles C4'-P-C4' energy: -70.585 flat angles P-C4'-P energy: -43.632 tors. eta vs tors. theta energy: -83.370 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -1024.910806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.910806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.239807 (E_RNA) where: Base-Base interactions energy: -694.793 where: short stacking energy: -294.509 Base-Backbone interact. energy: -1.634 local terms energy: -329.812291 where: bonds (distance) C4'-P energy: -67.127 bonds (distance) P-C4' energy: -58.645 flat angles C4'-P-C4' energy: -87.662 flat angles P-C4'-P energy: -39.051 tors. eta vs tors. theta energy: -77.327 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1374.017351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.017351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.498600 (E_RNA) where: Base-Base interactions energy: -938.586 where: short stacking energy: -437.053 Base-Backbone interact. energy: -2.145 local terms energy: -433.767900 where: bonds (distance) C4'-P energy: -73.106 bonds (distance) P-C4' energy: -79.402 flat angles C4'-P-C4' energy: -91.045 flat angles P-C4'-P energy: -59.922 tors. eta vs tors. theta energy: -130.292 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -1351.545734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.545734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.633365 (E_RNA) where: Base-Base interactions energy: -929.939 where: short stacking energy: -429.386 Base-Backbone interact. energy: -0.477 local terms energy: -422.217299 where: bonds (distance) C4'-P energy: -72.158 bonds (distance) P-C4' energy: -73.569 flat angles C4'-P-C4' energy: -83.024 flat angles P-C4'-P energy: -59.739 tors. eta vs tors. theta energy: -133.728 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -1317.834984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.834984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.591855 (E_RNA) where: Base-Base interactions energy: -925.361 where: short stacking energy: -401.822 Base-Backbone interact. energy: 0.567 local terms energy: -393.798148 where: bonds (distance) C4'-P energy: -64.882 bonds (distance) P-C4' energy: -67.324 flat angles C4'-P-C4' energy: -78.992 flat angles P-C4'-P energy: -63.048 tors. eta vs tors. theta energy: -119.553 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -1206.306665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.306665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.883564 (E_RNA) where: Base-Base interactions energy: -823.810 where: short stacking energy: -341.978 Base-Backbone interact. energy: 0.248 local terms energy: -383.321589 where: bonds (distance) C4'-P energy: -75.831 bonds (distance) P-C4' energy: -63.403 flat angles C4'-P-C4' energy: -82.080 flat angles P-C4'-P energy: -62.447 tors. eta vs tors. theta energy: -99.560 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -1213.161564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.161564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.246913 (E_RNA) where: Base-Base interactions energy: -821.027 where: short stacking energy: -369.887 Base-Backbone interact. energy: 1.239 local terms energy: -394.458360 where: bonds (distance) C4'-P energy: -75.021 bonds (distance) P-C4' energy: -75.109 flat angles C4'-P-C4' energy: -75.126 flat angles P-C4'-P energy: -58.885 tors. eta vs tors. theta energy: -110.318 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -1161.170472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.170472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.562298 (E_RNA) where: Base-Base interactions energy: -795.394 where: short stacking energy: -341.991 Base-Backbone interact. energy: -0.465 local terms energy: -366.703028 where: bonds (distance) C4'-P energy: -64.608 bonds (distance) P-C4' energy: -67.590 flat angles C4'-P-C4' energy: -81.180 flat angles P-C4'-P energy: -53.072 tors. eta vs tors. theta energy: -100.254 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -1099.650141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.650141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.714253 (E_RNA) where: Base-Base interactions energy: -740.605 where: short stacking energy: -305.026 Base-Backbone interact. energy: -0.166 local terms energy: -359.943373 where: bonds (distance) C4'-P energy: -73.617 bonds (distance) P-C4' energy: -61.820 flat angles C4'-P-C4' energy: -77.523 flat angles P-C4'-P energy: -55.435 tors. eta vs tors. theta energy: -91.549 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -1094.832514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.832514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.242322 (E_RNA) where: Base-Base interactions energy: -767.592 where: short stacking energy: -321.810 Base-Backbone interact. energy: -1.975 local terms energy: -326.674941 where: bonds (distance) C4'-P energy: -75.806 bonds (distance) P-C4' energy: -59.380 flat angles C4'-P-C4' energy: -77.546 flat angles P-C4'-P energy: -36.738 tors. eta vs tors. theta energy: -77.205 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -1043.523265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.523265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.307586 (E_RNA) where: Base-Base interactions energy: -737.972 where: short stacking energy: -317.237 Base-Backbone interact. energy: -0.677 local terms energy: -305.658146 where: bonds (distance) C4'-P energy: -41.604 bonds (distance) P-C4' energy: -62.341 flat angles C4'-P-C4' energy: -72.547 flat angles P-C4'-P energy: -42.675 tors. eta vs tors. theta energy: -86.491 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -1034.359122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.359122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.644073 (E_RNA) where: Base-Base interactions energy: -716.905 where: short stacking energy: -293.610 Base-Backbone interact. energy: 0.114 local terms energy: -318.853514 where: bonds (distance) C4'-P energy: -57.618 bonds (distance) P-C4' energy: -56.938 flat angles C4'-P-C4' energy: -74.265 flat angles P-C4'-P energy: -52.980 tors. eta vs tors. theta energy: -77.052 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1375.271751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.271751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.957766 (E_RNA) where: Base-Base interactions energy: -934.828 where: short stacking energy: -447.746 Base-Backbone interact. energy: 0.738 local terms energy: -441.867935 where: bonds (distance) C4'-P energy: -70.430 bonds (distance) P-C4' energy: -85.995 flat angles C4'-P-C4' energy: -93.904 flat angles P-C4'-P energy: -54.181 tors. eta vs tors. theta energy: -137.357 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -1307.985439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.985439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.999701 (E_RNA) where: Base-Base interactions energy: -904.875 where: short stacking energy: -415.966 Base-Backbone interact. energy: -0.109 local terms energy: -404.015113 where: bonds (distance) C4'-P energy: -76.639 bonds (distance) P-C4' energy: -67.943 flat angles C4'-P-C4' energy: -83.343 flat angles P-C4'-P energy: -57.336 tors. eta vs tors. theta energy: -118.755 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -1314.088513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.088513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.329794 (E_RNA) where: Base-Base interactions energy: -924.698 where: short stacking energy: -389.005 Base-Backbone interact. energy: -3.408 local terms energy: -386.223292 where: bonds (distance) C4'-P energy: -66.011 bonds (distance) P-C4' energy: -63.818 flat angles C4'-P-C4' energy: -82.410 flat angles P-C4'-P energy: -61.162 tors. eta vs tors. theta energy: -112.824 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -1235.754774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.754774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.386262 (E_RNA) where: Base-Base interactions energy: -843.836 where: short stacking energy: -368.339 Base-Backbone interact. energy: -1.895 local terms energy: -390.654385 where: bonds (distance) C4'-P energy: -75.750 bonds (distance) P-C4' energy: -70.273 flat angles C4'-P-C4' energy: -80.260 flat angles P-C4'-P energy: -50.024 tors. eta vs tors. theta energy: -114.347 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -1220.933356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.933356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.541532 (E_RNA) where: Base-Base interactions energy: -859.694 where: short stacking energy: -362.277 Base-Backbone interact. energy: -0.742 local terms energy: -361.105210 where: bonds (distance) C4'-P energy: -61.162 bonds (distance) P-C4' energy: -67.934 flat angles C4'-P-C4' energy: -79.817 flat angles P-C4'-P energy: -44.688 tors. eta vs tors. theta energy: -107.506 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -1144.362320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.362320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.010406 (E_RNA) where: Base-Base interactions energy: -791.662 where: short stacking energy: -345.452 Base-Backbone interact. energy: -1.424 local terms energy: -352.924075 where: bonds (distance) C4'-P energy: -60.555 bonds (distance) P-C4' energy: -72.996 flat angles C4'-P-C4' energy: -82.477 flat angles P-C4'-P energy: -38.855 tors. eta vs tors. theta energy: -98.041 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -1136.669789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.669789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.480613 (E_RNA) where: Base-Base interactions energy: -793.737 where: short stacking energy: -328.022 Base-Backbone interact. energy: 1.967 local terms energy: -345.710510 where: bonds (distance) C4'-P energy: -65.406 bonds (distance) P-C4' energy: -64.505 flat angles C4'-P-C4' energy: -75.811 flat angles P-C4'-P energy: -44.593 tors. eta vs tors. theta energy: -95.396 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -1058.186512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.186512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.135636 (E_RNA) where: Base-Base interactions energy: -721.238 where: short stacking energy: -303.841 Base-Backbone interact. energy: 0.525 local terms energy: -338.422768 where: bonds (distance) C4'-P energy: -74.048 bonds (distance) P-C4' energy: -59.791 flat angles C4'-P-C4' energy: -73.391 flat angles P-C4'-P energy: -46.265 tors. eta vs tors. theta energy: -84.928 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -1046.562467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.562467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.428650 (E_RNA) where: Base-Base interactions energy: -755.417 where: short stacking energy: -311.056 Base-Backbone interact. energy: -0.425 local terms energy: -291.586550 where: bonds (distance) C4'-P energy: -41.682 bonds (distance) P-C4' energy: -56.133 flat angles C4'-P-C4' energy: -60.626 flat angles P-C4'-P energy: -51.286 tors. eta vs tors. theta energy: -81.859 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -998.640489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.640489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.409216 (E_RNA) where: Base-Base interactions energy: -694.439 where: short stacking energy: -272.618 Base-Backbone interact. energy: -1.395 local terms energy: -303.575168 where: bonds (distance) C4'-P energy: -63.296 bonds (distance) P-C4' energy: -66.526 flat angles C4'-P-C4' energy: -61.068 flat angles P-C4'-P energy: -52.110 tors. eta vs tors. theta energy: -60.576 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1369.724977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.724977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.184132 (E_RNA) where: Base-Base interactions energy: -952.565 where: short stacking energy: -438.406 Base-Backbone interact. energy: -0.762 local terms energy: -416.856793 where: bonds (distance) C4'-P energy: -65.436 bonds (distance) P-C4' energy: -77.016 flat angles C4'-P-C4' energy: -92.144 flat angles P-C4'-P energy: -56.586 tors. eta vs tors. theta energy: -125.675 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -1324.225088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.225088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.667538 (E_RNA) where: Base-Base interactions energy: -916.709 where: short stacking energy: -425.823 Base-Backbone interact. energy: -0.826 local terms energy: -407.133317 where: bonds (distance) C4'-P energy: -77.755 bonds (distance) P-C4' energy: -52.079 flat angles C4'-P-C4' energy: -90.558 flat angles P-C4'-P energy: -62.549 tors. eta vs tors. theta energy: -124.192 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -1319.602877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.602877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.286579 (E_RNA) where: Base-Base interactions energy: -895.270 where: short stacking energy: -402.007 Base-Backbone interact. energy: -0.250 local terms energy: -424.766334 where: bonds (distance) C4'-P energy: -72.778 bonds (distance) P-C4' energy: -73.718 flat angles C4'-P-C4' energy: -90.071 flat angles P-C4'-P energy: -62.811 tors. eta vs tors. theta energy: -125.388 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -1239.039357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.039357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.085792 (E_RNA) where: Base-Base interactions energy: -856.598 where: short stacking energy: -373.381 Base-Backbone interact. energy: 0.387 local terms energy: -383.874879 where: bonds (distance) C4'-P energy: -68.045 bonds (distance) P-C4' energy: -74.643 flat angles C4'-P-C4' energy: -83.300 flat angles P-C4'-P energy: -53.236 tors. eta vs tors. theta energy: -104.651 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -1201.673048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.673048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.306477 (E_RNA) where: Base-Base interactions energy: -824.899 where: short stacking energy: -356.758 Base-Backbone interact. energy: -1.701 local terms energy: -375.707359 where: bonds (distance) C4'-P energy: -73.501 bonds (distance) P-C4' energy: -64.658 flat angles C4'-P-C4' energy: -75.382 flat angles P-C4'-P energy: -54.544 tors. eta vs tors. theta energy: -107.623 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -1169.515661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.515661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.047084 (E_RNA) where: Base-Base interactions energy: -803.739 where: short stacking energy: -346.428 Base-Backbone interact. energy: -1.673 local terms energy: -364.634290 where: bonds (distance) C4'-P energy: -58.108 bonds (distance) P-C4' energy: -78.443 flat angles C4'-P-C4' energy: -79.019 flat angles P-C4'-P energy: -54.292 tors. eta vs tors. theta energy: -94.772 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -1115.524588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.524588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.739808 (E_RNA) where: Base-Base interactions energy: -784.899 where: short stacking energy: -326.144 Base-Backbone interact. energy: 1.321 local terms energy: -334.162421 where: bonds (distance) C4'-P energy: -64.183 bonds (distance) P-C4' energy: -68.024 flat angles C4'-P-C4' energy: -77.704 flat angles P-C4'-P energy: -39.967 tors. eta vs tors. theta energy: -84.284 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -1086.209891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.209891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.824538 (E_RNA) where: Base-Base interactions energy: -740.570 where: short stacking energy: -310.708 Base-Backbone interact. energy: -0.607 local terms energy: -345.647527 where: bonds (distance) C4'-P energy: -61.351 bonds (distance) P-C4' energy: -64.372 flat angles C4'-P-C4' energy: -86.553 flat angles P-C4'-P energy: -44.351 tors. eta vs tors. theta energy: -89.021 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -1046.153216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.153216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.598423 (E_RNA) where: Base-Base interactions energy: -721.046 where: short stacking energy: -298.729 Base-Backbone interact. energy: -1.487 local terms energy: -325.065813 where: bonds (distance) C4'-P energy: -62.743 bonds (distance) P-C4' energy: -67.236 flat angles C4'-P-C4' energy: -68.276 flat angles P-C4'-P energy: -44.229 tors. eta vs tors. theta energy: -82.583 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -1016.577691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.577691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.237793 (E_RNA) where: Base-Base interactions energy: -711.541 where: short stacking energy: -285.445 Base-Backbone interact. energy: -0.523 local terms energy: -306.173669 where: bonds (distance) C4'-P energy: -61.171 bonds (distance) P-C4' energy: -67.476 flat angles C4'-P-C4' energy: -57.668 flat angles P-C4'-P energy: -43.779 tors. eta vs tors. theta energy: -76.079 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1365.240003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.240003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.879854 (E_RNA) where: Base-Base interactions energy: -935.784 where: short stacking energy: -436.218 Base-Backbone interact. energy: -1.059 local terms energy: -429.037323 where: bonds (distance) C4'-P energy: -74.300 bonds (distance) P-C4' energy: -72.572 flat angles C4'-P-C4' energy: -86.846 flat angles P-C4'-P energy: -68.657 tors. eta vs tors. theta energy: -126.663 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -1319.575472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.575472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.169662 (E_RNA) where: Base-Base interactions energy: -897.759 where: short stacking energy: -398.292 Base-Backbone interact. energy: 0.337 local terms energy: -422.747926 where: bonds (distance) C4'-P energy: -65.481 bonds (distance) P-C4' energy: -85.347 flat angles C4'-P-C4' energy: -90.626 flat angles P-C4'-P energy: -61.691 tors. eta vs tors. theta energy: -119.604 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -1335.739946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.739946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.425501 (E_RNA) where: Base-Base interactions energy: -924.790 where: short stacking energy: -417.108 Base-Backbone interact. energy: 1.822 local terms energy: -413.456632 where: bonds (distance) C4'-P energy: -73.357 bonds (distance) P-C4' energy: -66.191 flat angles C4'-P-C4' energy: -81.510 flat angles P-C4'-P energy: -67.545 tors. eta vs tors. theta energy: -124.854 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -1263.954773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.954773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.719145 (E_RNA) where: Base-Base interactions energy: -867.917 where: short stacking energy: -365.743 Base-Backbone interact. energy: -0.524 local terms energy: -396.278583 where: bonds (distance) C4'-P energy: -76.468 bonds (distance) P-C4' energy: -73.896 flat angles C4'-P-C4' energy: -80.434 flat angles P-C4'-P energy: -57.279 tors. eta vs tors. theta energy: -108.202 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -1193.812247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.812247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.770419 (E_RNA) where: Base-Base interactions energy: -830.641 where: short stacking energy: -360.918 Base-Backbone interact. energy: -2.127 local terms energy: -362.002451 where: bonds (distance) C4'-P energy: -57.261 bonds (distance) P-C4' energy: -69.407 flat angles C4'-P-C4' energy: -78.622 flat angles P-C4'-P energy: -53.982 tors. eta vs tors. theta energy: -102.730 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -1149.290746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.290746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.084571 (E_RNA) where: Base-Base interactions energy: -786.612 where: short stacking energy: -326.656 Base-Backbone interact. energy: -0.856 local terms energy: -362.616191 where: bonds (distance) C4'-P energy: -71.954 bonds (distance) P-C4' energy: -74.822 flat angles C4'-P-C4' energy: -73.753 flat angles P-C4'-P energy: -58.641 tors. eta vs tors. theta energy: -83.446 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -1100.151644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.151644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.560428 (E_RNA) where: Base-Base interactions energy: -769.214 where: short stacking energy: -323.819 Base-Backbone interact. energy: -0.008 local terms energy: -331.338500 where: bonds (distance) C4'-P energy: -56.197 bonds (distance) P-C4' energy: -69.857 flat angles C4'-P-C4' energy: -72.653 flat angles P-C4'-P energy: -47.852 tors. eta vs tors. theta energy: -84.778 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -1059.755491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.755491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.016761 (E_RNA) where: Base-Base interactions energy: -732.270 where: short stacking energy: -307.215 Base-Backbone interact. energy: 0.373 local terms energy: -329.120324 where: bonds (distance) C4'-P energy: -75.488 bonds (distance) P-C4' energy: -71.797 flat angles C4'-P-C4' energy: -61.053 flat angles P-C4'-P energy: -43.219 tors. eta vs tors. theta energy: -77.563 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -1068.674839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.674839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.069756 (E_RNA) where: Base-Base interactions energy: -750.567 where: short stacking energy: -301.852 Base-Backbone interact. energy: -1.456 local terms energy: -317.046858 where: bonds (distance) C4'-P energy: -64.575 bonds (distance) P-C4' energy: -66.005 flat angles C4'-P-C4' energy: -62.845 flat angles P-C4'-P energy: -47.364 tors. eta vs tors. theta energy: -76.259 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -1010.876528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.876528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.127263 (E_RNA) where: Base-Base interactions energy: -707.618 where: short stacking energy: -280.338 Base-Backbone interact. energy: -0.965 local terms energy: -303.544361 where: bonds (distance) C4'-P energy: -47.284 bonds (distance) P-C4' energy: -68.498 flat angles C4'-P-C4' energy: -73.954 flat angles P-C4'-P energy: -38.860 tors. eta vs tors. theta energy: -74.949 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1380.186270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.186270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.926359 (E_RNA) where: Base-Base interactions energy: -943.648 where: short stacking energy: -437.180 Base-Backbone interact. energy: -0.783 local terms energy: -436.494932 where: bonds (distance) C4'-P energy: -76.386 bonds (distance) P-C4' energy: -79.879 flat angles C4'-P-C4' energy: -89.176 flat angles P-C4'-P energy: -59.691 tors. eta vs tors. theta energy: -131.362 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -1316.611222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.611222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.900165 (E_RNA) where: Base-Base interactions energy: -902.314 where: short stacking energy: -389.694 Base-Backbone interact. energy: -0.629 local terms energy: -413.957264 where: bonds (distance) C4'-P energy: -70.242 bonds (distance) P-C4' energy: -79.776 flat angles C4'-P-C4' energy: -85.263 flat angles P-C4'-P energy: -68.650 tors. eta vs tors. theta energy: -110.027 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -1288.296738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.296738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.098940 (E_RNA) where: Base-Base interactions energy: -900.903 where: short stacking energy: -377.636 Base-Backbone interact. energy: -1.194 local terms energy: -387.002044 where: bonds (distance) C4'-P energy: -74.569 bonds (distance) P-C4' energy: -81.142 flat angles C4'-P-C4' energy: -75.412 flat angles P-C4'-P energy: -54.055 tors. eta vs tors. theta energy: -101.823 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -1242.195674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.195674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.206829 (E_RNA) where: Base-Base interactions energy: -863.964 where: short stacking energy: -383.115 Base-Backbone interact. energy: -1.303 local terms energy: -377.939775 where: bonds (distance) C4'-P energy: -67.090 bonds (distance) P-C4' energy: -63.614 flat angles C4'-P-C4' energy: -82.270 flat angles P-C4'-P energy: -58.663 tors. eta vs tors. theta energy: -106.303 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -1184.476534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.476534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.354559 (E_RNA) where: Base-Base interactions energy: -803.603 where: short stacking energy: -351.444 Base-Backbone interact. energy: -0.191 local terms energy: -381.560035 where: bonds (distance) C4'-P energy: -75.463 bonds (distance) P-C4' energy: -70.101 flat angles C4'-P-C4' energy: -81.594 flat angles P-C4'-P energy: -50.804 tors. eta vs tors. theta energy: -103.599 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -1126.760884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.760884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.729033 (E_RNA) where: Base-Base interactions energy: -787.759 where: short stacking energy: -349.939 Base-Backbone interact. energy: -0.533 local terms energy: -339.436470 where: bonds (distance) C4'-P energy: -66.402 bonds (distance) P-C4' energy: -53.734 flat angles C4'-P-C4' energy: -72.035 flat angles P-C4'-P energy: -52.562 tors. eta vs tors. theta energy: -94.704 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -1159.510802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.510802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.346430 (E_RNA) where: Base-Base interactions energy: -818.904 where: short stacking energy: -358.322 Base-Backbone interact. energy: -0.345 local terms energy: -341.097416 where: bonds (distance) C4'-P energy: -53.896 bonds (distance) P-C4' energy: -67.185 flat angles C4'-P-C4' energy: -75.386 flat angles P-C4'-P energy: -50.264 tors. eta vs tors. theta energy: -94.367 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -1061.073364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.073364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.775889 (E_RNA) where: Base-Base interactions energy: -733.484 where: short stacking energy: -301.376 Base-Backbone interact. energy: -1.441 local terms energy: -327.850995 where: bonds (distance) C4'-P energy: -69.754 bonds (distance) P-C4' energy: -64.426 flat angles C4'-P-C4' energy: -68.448 flat angles P-C4'-P energy: -42.050 tors. eta vs tors. theta energy: -83.173 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -1072.184597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.184597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.718436 (E_RNA) where: Base-Base interactions energy: -750.411 where: short stacking energy: -307.436 Base-Backbone interact. energy: 0.945 local terms energy: -323.253089 where: bonds (distance) C4'-P energy: -60.122 bonds (distance) P-C4' energy: -67.663 flat angles C4'-P-C4' energy: -57.771 flat angles P-C4'-P energy: -45.906 tors. eta vs tors. theta energy: -91.791 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -1062.868890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.868890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.973882 (E_RNA) where: Base-Base interactions energy: -744.378 where: short stacking energy: -300.679 Base-Backbone interact. energy: -0.398 local terms energy: -319.197698 where: bonds (distance) C4'-P energy: -64.306 bonds (distance) P-C4' energy: -58.178 flat angles C4'-P-C4' energy: -61.535 flat angles P-C4'-P energy: -51.205 tors. eta vs tors. theta energy: -83.973 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1334.457714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.457714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.230633 (E_RNA) where: Base-Base interactions energy: -910.222 where: short stacking energy: -398.490 Base-Backbone interact. energy: -0.158 local terms energy: -424.850313 where: bonds (distance) C4'-P energy: -78.403 bonds (distance) P-C4' energy: -77.598 flat angles C4'-P-C4' energy: -87.499 flat angles P-C4'-P energy: -62.832 tors. eta vs tors. theta energy: -118.518 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -1348.704331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.704331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.603645 (E_RNA) where: Base-Base interactions energy: -932.059 where: short stacking energy: -419.628 Base-Backbone interact. energy: -1.441 local terms energy: -416.103537 where: bonds (distance) C4'-P energy: -63.950 bonds (distance) P-C4' energy: -77.779 flat angles C4'-P-C4' energy: -87.020 flat angles P-C4'-P energy: -62.998 tors. eta vs tors. theta energy: -124.356 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -1308.664444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.664444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.698509 (E_RNA) where: Base-Base interactions energy: -925.303 where: short stacking energy: -398.497 Base-Backbone interact. energy: 0.080 local terms energy: -384.475055 where: bonds (distance) C4'-P energy: -61.652 bonds (distance) P-C4' energy: -71.926 flat angles C4'-P-C4' energy: -80.315 flat angles P-C4'-P energy: -50.940 tors. eta vs tors. theta energy: -119.642 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -1239.236342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.236342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.838243 (E_RNA) where: Base-Base interactions energy: -858.319 where: short stacking energy: -362.773 Base-Backbone interact. energy: 0.118 local terms energy: -381.636473 where: bonds (distance) C4'-P energy: -69.787 bonds (distance) P-C4' energy: -77.215 flat angles C4'-P-C4' energy: -82.925 flat angles P-C4'-P energy: -53.809 tors. eta vs tors. theta energy: -97.899 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -1160.434059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.434059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.950778 (E_RNA) where: Base-Base interactions energy: -798.470 where: short stacking energy: -342.538 Base-Backbone interact. energy: -0.968 local terms energy: -362.512962 where: bonds (distance) C4'-P energy: -62.576 bonds (distance) P-C4' energy: -63.382 flat angles C4'-P-C4' energy: -84.023 flat angles P-C4'-P energy: -56.740 tors. eta vs tors. theta energy: -95.792 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -1157.830816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.830816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.430011 (E_RNA) where: Base-Base interactions energy: -808.191 where: short stacking energy: -341.610 Base-Backbone interact. energy: -0.608 local terms energy: -349.631406 where: bonds (distance) C4'-P energy: -72.618 bonds (distance) P-C4' energy: -61.760 flat angles C4'-P-C4' energy: -72.665 flat angles P-C4'-P energy: -45.623 tors. eta vs tors. theta energy: -96.966 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -1069.134080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.134080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.906295 (E_RNA) where: Base-Base interactions energy: -747.999 where: short stacking energy: -316.516 Base-Backbone interact. energy: -0.451 local terms energy: -321.456504 where: bonds (distance) C4'-P energy: -58.516 bonds (distance) P-C4' energy: -66.608 flat angles C4'-P-C4' energy: -73.986 flat angles P-C4'-P energy: -44.082 tors. eta vs tors. theta energy: -78.265 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -1104.140587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.140587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.174520 (E_RNA) where: Base-Base interactions energy: -754.542 where: short stacking energy: -329.773 Base-Backbone interact. energy: -2.210 local terms energy: -348.422147 where: bonds (distance) C4'-P energy: -66.194 bonds (distance) P-C4' energy: -72.708 flat angles C4'-P-C4' energy: -71.044 flat angles P-C4'-P energy: -49.521 tors. eta vs tors. theta energy: -88.954 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -1061.616108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.616108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.348090 (E_RNA) where: Base-Base interactions energy: -757.330 where: short stacking energy: -308.848 Base-Backbone interact. energy: -1.121 local terms energy: -303.896417 where: bonds (distance) C4'-P energy: -54.609 bonds (distance) P-C4' energy: -63.756 flat angles C4'-P-C4' energy: -55.798 flat angles P-C4'-P energy: -50.546 tors. eta vs tors. theta energy: -79.187 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -1046.062756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.062756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.000942 (E_RNA) where: Base-Base interactions energy: -735.539 where: short stacking energy: -314.022 Base-Backbone interact. energy: -0.665 local terms energy: -310.796928 where: bonds (distance) C4'-P energy: -57.731 bonds (distance) P-C4' energy: -55.404 flat angles C4'-P-C4' energy: -66.200 flat angles P-C4'-P energy: -38.598 tors. eta vs tors. theta energy: -92.864 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1356.044256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.044256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.947904 (E_RNA) where: Base-Base interactions energy: -925.748 where: short stacking energy: -415.119 Base-Backbone interact. energy: -0.623 local terms energy: -430.576630 where: bonds (distance) C4'-P energy: -79.875 bonds (distance) P-C4' energy: -71.642 flat angles C4'-P-C4' energy: -87.380 flat angles P-C4'-P energy: -66.696 tors. eta vs tors. theta energy: -124.984 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1354.772346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.772346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.238293 (E_RNA) where: Base-Base interactions energy: -936.024 where: short stacking energy: -411.733 Base-Backbone interact. energy: -1.441 local terms energy: -417.773253 where: bonds (distance) C4'-P energy: -69.832 bonds (distance) P-C4' energy: -74.997 flat angles C4'-P-C4' energy: -84.941 flat angles P-C4'-P energy: -63.983 tors. eta vs tors. theta energy: -124.020 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -1304.315304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.315304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.879041 (E_RNA) where: Base-Base interactions energy: -892.597 where: short stacking energy: -392.300 Base-Backbone interact. energy: -1.949 local terms energy: -410.333083 where: bonds (distance) C4'-P energy: -69.340 bonds (distance) P-C4' energy: -75.286 flat angles C4'-P-C4' energy: -83.104 flat angles P-C4'-P energy: -65.132 tors. eta vs tors. theta energy: -117.472 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -1244.097761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.097761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.343384 (E_RNA) where: Base-Base interactions energy: -872.810 where: short stacking energy: -369.753 Base-Backbone interact. energy: 0.301 local terms energy: -371.834428 where: bonds (distance) C4'-P energy: -62.032 bonds (distance) P-C4' energy: -66.476 flat angles C4'-P-C4' energy: -82.404 flat angles P-C4'-P energy: -52.486 tors. eta vs tors. theta energy: -108.436 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -1227.534369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.534369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.020877 (E_RNA) where: Base-Base interactions energy: -844.632 where: short stacking energy: -369.447 Base-Backbone interact. energy: -0.812 local terms energy: -383.576967 where: bonds (distance) C4'-P energy: -72.296 bonds (distance) P-C4' energy: -63.253 flat angles C4'-P-C4' energy: -74.884 flat angles P-C4'-P energy: -56.395 tors. eta vs tors. theta energy: -116.749 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -1144.182838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.182838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.299874 (E_RNA) where: Base-Base interactions energy: -785.398 where: short stacking energy: -330.645 Base-Backbone interact. energy: -0.982 local terms energy: -357.920060 where: bonds (distance) C4'-P energy: -68.489 bonds (distance) P-C4' energy: -62.556 flat angles C4'-P-C4' energy: -84.993 flat angles P-C4'-P energy: -46.397 tors. eta vs tors. theta energy: -95.486 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -1081.485886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.485886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.487715 (E_RNA) where: Base-Base interactions energy: -738.161 where: short stacking energy: -314.043 Base-Backbone interact. energy: 0.260 local terms energy: -344.587437 where: bonds (distance) C4'-P energy: -59.423 bonds (distance) P-C4' energy: -65.462 flat angles C4'-P-C4' energy: -86.978 flat angles P-C4'-P energy: -53.427 tors. eta vs tors. theta energy: -79.297 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -1087.388888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.388888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.403785 (E_RNA) where: Base-Base interactions energy: -739.216 where: short stacking energy: -311.999 Base-Backbone interact. energy: -1.246 local terms energy: -347.941541 where: bonds (distance) C4'-P energy: -66.228 bonds (distance) P-C4' energy: -75.737 flat angles C4'-P-C4' energy: -77.258 flat angles P-C4'-P energy: -39.156 tors. eta vs tors. theta energy: -89.563 Dist. restrs. and SS energy: 1.015 (S_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: -1064.676606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.676606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.011607 (E_RNA) where: Base-Base interactions energy: -743.901 where: short stacking energy: -313.213 Base-Backbone interact. energy: -0.711 local terms energy: -322.399840 where: bonds (distance) C4'-P energy: -68.946 bonds (distance) P-C4' energy: -68.235 flat angles C4'-P-C4' energy: -69.589 flat angles P-C4'-P energy: -34.091 tors. eta vs tors. theta energy: -81.539 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -1044.228586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.228586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.169053 (E_RNA) where: Base-Base interactions energy: -735.209 where: short stacking energy: -301.088 Base-Backbone interact. energy: -0.778 local terms energy: -309.182590 where: bonds (distance) C4'-P energy: -50.339 bonds (distance) P-C4' energy: -48.676 flat angles C4'-P-C4' energy: -67.704 flat angles P-C4'-P energy: -46.314 tors. eta vs tors. theta energy: -96.148 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1357.898410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.898410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.396027 (E_RNA) where: Base-Base interactions energy: -949.660 where: short stacking energy: -413.825 Base-Backbone interact. energy: 0.306 local terms energy: -409.041392 where: bonds (distance) C4'-P energy: -67.507 bonds (distance) P-C4' energy: -76.634 flat angles C4'-P-C4' energy: -87.090 flat angles P-C4'-P energy: -60.281 tors. eta vs tors. theta energy: -117.530 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -1350.633959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.633959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.159920 (E_RNA) where: Base-Base interactions energy: -921.984 where: short stacking energy: -409.652 Base-Backbone interact. energy: -1.644 local terms energy: -428.532066 where: bonds (distance) C4'-P energy: -75.430 bonds (distance) P-C4' energy: -81.365 flat angles C4'-P-C4' energy: -83.619 flat angles P-C4'-P energy: -62.175 tors. eta vs tors. theta energy: -125.943 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -1324.314760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.314760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.486640 (E_RNA) where: Base-Base interactions energy: -918.593 where: short stacking energy: -411.273 Base-Backbone interact. energy: 1.582 local terms energy: -408.476432 where: bonds (distance) C4'-P energy: -70.670 bonds (distance) P-C4' energy: -68.755 flat angles C4'-P-C4' energy: -83.564 flat angles P-C4'-P energy: -56.648 tors. eta vs tors. theta energy: -128.840 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -1243.037674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.037674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.627457 (E_RNA) where: Base-Base interactions energy: -850.295 where: short stacking energy: -379.576 Base-Backbone interact. energy: -1.029 local terms energy: -392.303966 where: bonds (distance) C4'-P energy: -57.516 bonds (distance) P-C4' energy: -76.657 flat angles C4'-P-C4' energy: -85.317 flat angles P-C4'-P energy: -53.620 tors. eta vs tors. theta energy: -119.194 Dist. restrs. and SS energy: 0.590 (S_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: -1218.898630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.898630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.622089 (E_RNA) where: Base-Base interactions energy: -845.510 where: short stacking energy: -361.627 Base-Backbone interact. energy: 1.120 local terms energy: -375.231589 where: bonds (distance) C4'-P energy: -60.448 bonds (distance) P-C4' energy: -71.218 flat angles C4'-P-C4' energy: -73.565 flat angles P-C4'-P energy: -60.653 tors. eta vs tors. theta energy: -109.348 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -1191.492622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.492622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.068617 (E_RNA) where: Base-Base interactions energy: -818.644 where: short stacking energy: -354.125 Base-Backbone interact. energy: -0.415 local terms energy: -374.009696 where: bonds (distance) C4'-P energy: -72.556 bonds (distance) P-C4' energy: -62.787 flat angles C4'-P-C4' energy: -76.656 flat angles P-C4'-P energy: -55.927 tors. eta vs tors. theta energy: -106.083 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -1113.984820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.984820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.423623 (E_RNA) where: Base-Base interactions energy: -777.838 where: short stacking energy: -313.826 Base-Backbone interact. energy: -2.052 local terms energy: -334.533695 where: bonds (distance) C4'-P energy: -66.521 bonds (distance) P-C4' energy: -67.686 flat angles C4'-P-C4' energy: -70.619 flat angles P-C4'-P energy: -50.659 tors. eta vs tors. theta energy: -79.049 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -1100.805598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.805598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.658589 (E_RNA) where: Base-Base interactions energy: -736.059 where: short stacking energy: -315.834 Base-Backbone interact. energy: -0.887 local terms energy: -364.712876 where: bonds (distance) C4'-P energy: -71.601 bonds (distance) P-C4' energy: -70.900 flat angles C4'-P-C4' energy: -75.677 flat angles P-C4'-P energy: -41.770 tors. eta vs tors. theta energy: -104.764 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -1073.210023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.210023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.606307 (E_RNA) where: Base-Base interactions energy: -741.172 where: short stacking energy: -297.274 Base-Backbone interact. energy: -0.923 local terms energy: -332.512111 where: bonds (distance) C4'-P energy: -56.669 bonds (distance) P-C4' energy: -66.658 flat angles C4'-P-C4' energy: -72.497 flat angles P-C4'-P energy: -53.374 tors. eta vs tors. theta energy: -83.315 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -1037.123945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.123945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.214127 (E_RNA) where: Base-Base interactions energy: -713.211 where: short stacking energy: -292.148 Base-Backbone interact. energy: -0.727 local terms energy: -324.276190 where: bonds (distance) C4'-P energy: -59.427 bonds (distance) P-C4' energy: -58.302 flat angles C4'-P-C4' energy: -75.095 flat angles P-C4'-P energy: -49.252 tors. eta vs tors. theta energy: -82.200 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1334.925380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.925380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.257171 (E_RNA) where: Base-Base interactions energy: -929.317 where: short stacking energy: -408.565 Base-Backbone interact. energy: -0.889 local terms energy: -405.050756 where: bonds (distance) C4'-P energy: -62.967 bonds (distance) P-C4' energy: -71.330 flat angles C4'-P-C4' energy: -88.415 flat angles P-C4'-P energy: -59.656 tors. eta vs tors. theta energy: -122.683 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -1350.152797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.152797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.806075 (E_RNA) where: Base-Base interactions energy: -926.291 where: short stacking energy: -428.428 Base-Backbone interact. energy: -0.019 local terms energy: -424.496513 where: bonds (distance) C4'-P energy: -74.953 bonds (distance) P-C4' energy: -73.985 flat angles C4'-P-C4' energy: -86.816 flat angles P-C4'-P energy: -59.427 tors. eta vs tors. theta energy: -129.315 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -1310.017388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.017388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.827718 (E_RNA) where: Base-Base interactions energy: -916.474 where: short stacking energy: -384.346 Base-Backbone interact. energy: -0.551 local terms energy: -393.802926 where: bonds (distance) C4'-P energy: -72.799 bonds (distance) P-C4' energy: -64.196 flat angles C4'-P-C4' energy: -77.986 flat angles P-C4'-P energy: -63.499 tors. eta vs tors. theta energy: -115.323 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -1190.397282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.397282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.086906 (E_RNA) where: Base-Base interactions energy: -785.309 where: short stacking energy: -333.558 Base-Backbone interact. energy: -2.624 local terms energy: -403.153886 where: bonds (distance) C4'-P energy: -75.293 bonds (distance) P-C4' energy: -79.895 flat angles C4'-P-C4' energy: -82.941 flat angles P-C4'-P energy: -69.110 tors. eta vs tors. theta energy: -95.916 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -1218.179229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.179229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.177661 (E_RNA) where: Base-Base interactions energy: -844.749 where: short stacking energy: -375.475 Base-Backbone interact. energy: 0.419 local terms energy: -374.847246 where: bonds (distance) C4'-P energy: -68.118 bonds (distance) P-C4' energy: -70.690 flat angles C4'-P-C4' energy: -77.868 flat angles P-C4'-P energy: -52.725 tors. eta vs tors. theta energy: -105.446 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -1182.890516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.890516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.020850 (E_RNA) where: Base-Base interactions energy: -801.629 where: short stacking energy: -350.935 Base-Backbone interact. energy: -1.082 local terms energy: -382.309783 where: bonds (distance) C4'-P energy: -60.777 bonds (distance) P-C4' energy: -65.421 flat angles C4'-P-C4' energy: -85.652 flat angles P-C4'-P energy: -64.412 tors. eta vs tors. theta energy: -106.048 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -1144.688102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.688102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.350422 (E_RNA) where: Base-Base interactions energy: -795.045 where: short stacking energy: -329.567 Base-Backbone interact. energy: -0.460 local terms energy: -349.844993 where: bonds (distance) C4'-P energy: -58.097 bonds (distance) P-C4' energy: -66.102 flat angles C4'-P-C4' energy: -77.914 flat angles P-C4'-P energy: -51.337 tors. eta vs tors. theta energy: -96.395 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -1085.614805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.614805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.235176 (E_RNA) where: Base-Base interactions energy: -789.119 where: short stacking energy: -332.390 Base-Backbone interact. energy: -0.552 local terms energy: -296.564313 where: bonds (distance) C4'-P energy: -48.815 bonds (distance) P-C4' energy: -49.663 flat angles C4'-P-C4' energy: -77.101 flat angles P-C4'-P energy: -36.303 tors. eta vs tors. theta energy: -84.682 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -1064.128399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.128399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.325436 (E_RNA) where: Base-Base interactions energy: -717.338 where: short stacking energy: -289.969 Base-Backbone interact. energy: -0.554 local terms energy: -347.433746 where: bonds (distance) C4'-P energy: -63.887 bonds (distance) P-C4' energy: -69.331 flat angles C4'-P-C4' energy: -84.923 flat angles P-C4'-P energy: -43.165 tors. eta vs tors. theta energy: -86.129 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -1073.038969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.038969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.352187 (E_RNA) where: Base-Base interactions energy: -733.966 where: short stacking energy: -321.243 Base-Backbone interact. energy: -1.254 local terms energy: -339.132848 where: bonds (distance) C4'-P energy: -55.851 bonds (distance) P-C4' energy: -71.754 flat angles C4'-P-C4' energy: -64.540 flat angles P-C4'-P energy: -50.888 tors. eta vs tors. theta energy: -96.100 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1381.715819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.715819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.098869 (E_RNA) where: Base-Base interactions energy: -959.015 where: short stacking energy: -420.055 Base-Backbone interact. energy: -0.693 local terms energy: -422.390443 where: bonds (distance) C4'-P energy: -69.172 bonds (distance) P-C4' energy: -74.313 flat angles C4'-P-C4' energy: -88.984 flat angles P-C4'-P energy: -59.021 tors. eta vs tors. theta energy: -130.900 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -1300.597794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.597794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.434731 (E_RNA) where: Base-Base interactions energy: -883.998 where: short stacking energy: -406.146 Base-Backbone interact. energy: -2.487 local terms energy: -414.949773 where: bonds (distance) C4'-P energy: -78.363 bonds (distance) P-C4' energy: -71.847 flat angles C4'-P-C4' energy: -86.878 flat angles P-C4'-P energy: -61.456 tors. eta vs tors. theta energy: -116.406 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -1314.560858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.560858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.269160 (E_RNA) where: Base-Base interactions energy: -902.512 where: short stacking energy: -413.163 Base-Backbone interact. energy: -0.816 local terms energy: -411.940597 where: bonds (distance) C4'-P energy: -74.701 bonds (distance) P-C4' energy: -66.856 flat angles C4'-P-C4' energy: -87.341 flat angles P-C4'-P energy: -63.806 tors. eta vs tors. theta energy: -119.237 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -1213.570735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.570735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.131654 (E_RNA) where: Base-Base interactions energy: -848.005 where: short stacking energy: -370.459 Base-Backbone interact. energy: -0.657 local terms energy: -365.468878 where: bonds (distance) C4'-P energy: -66.122 bonds (distance) P-C4' energy: -66.234 flat angles C4'-P-C4' energy: -80.008 flat angles P-C4'-P energy: -53.280 tors. eta vs tors. theta energy: -99.824 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -1177.067738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.067738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.808512 (E_RNA) where: Base-Base interactions energy: -779.354 where: short stacking energy: -336.536 Base-Backbone interact. energy: -2.645 local terms energy: -395.809270 where: bonds (distance) C4'-P energy: -64.521 bonds (distance) P-C4' energy: -80.561 flat angles C4'-P-C4' energy: -89.520 flat angles P-C4'-P energy: -67.291 tors. eta vs tors. theta energy: -93.916 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -1181.613840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.613840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.522556 (E_RNA) where: Base-Base interactions energy: -821.475 where: short stacking energy: -356.695 Base-Backbone interact. energy: -0.217 local terms energy: -360.831025 where: bonds (distance) C4'-P energy: -65.361 bonds (distance) P-C4' energy: -65.248 flat angles C4'-P-C4' energy: -75.352 flat angles P-C4'-P energy: -49.953 tors. eta vs tors. theta energy: -104.917 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -1125.532430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.532430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.235202 (E_RNA) where: Base-Base interactions energy: -780.119 where: short stacking energy: -329.294 Base-Backbone interact. energy: -1.120 local terms energy: -344.996147 where: bonds (distance) C4'-P energy: -57.656 bonds (distance) P-C4' energy: -65.363 flat angles C4'-P-C4' energy: -78.744 flat angles P-C4'-P energy: -52.930 tors. eta vs tors. theta energy: -90.303 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -1066.437673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.437673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.630066 (E_RNA) where: Base-Base interactions energy: -742.657 where: short stacking energy: -299.673 Base-Backbone interact. energy: 0.119 local terms energy: -325.091436 where: bonds (distance) C4'-P energy: -64.590 bonds (distance) P-C4' energy: -56.378 flat angles C4'-P-C4' energy: -77.668 flat angles P-C4'-P energy: -56.097 tors. eta vs tors. theta energy: -70.359 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -1069.317016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.317016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.100971 (E_RNA) where: Base-Base interactions energy: -748.616 where: short stacking energy: -309.267 Base-Backbone interact. energy: -2.809 local terms energy: -318.675691 where: bonds (distance) C4'-P energy: -60.082 bonds (distance) P-C4' energy: -60.086 flat angles C4'-P-C4' energy: -64.782 flat angles P-C4'-P energy: -53.617 tors. eta vs tors. theta energy: -80.109 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -1020.582013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.582013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.414243 (E_RNA) where: Base-Base interactions energy: -725.866 where: short stacking energy: -297.467 Base-Backbone interact. energy: -1.174 local terms energy: -295.373978 where: bonds (distance) C4'-P energy: -56.466 bonds (distance) P-C4' energy: -64.157 flat angles C4'-P-C4' energy: -59.980 flat angles P-C4'-P energy: -38.418 tors. eta vs tors. theta energy: -76.354 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1386.325675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.325675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.753290 (E_RNA) where: Base-Base interactions energy: -957.487 where: short stacking energy: -441.568 Base-Backbone interact. energy: -0.148 local terms energy: -430.118496 where: bonds (distance) C4'-P energy: -78.627 bonds (distance) P-C4' energy: -76.934 flat angles C4'-P-C4' energy: -89.382 flat angles P-C4'-P energy: -51.253 tors. eta vs tors. theta energy: -133.922 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -1354.637570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.637570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.211659 (E_RNA) where: Base-Base interactions energy: -938.516 where: short stacking energy: -414.797 Base-Backbone interact. energy: -0.286 local terms energy: -416.408893 where: bonds (distance) C4'-P energy: -79.448 bonds (distance) P-C4' energy: -71.095 flat angles C4'-P-C4' energy: -81.575 flat angles P-C4'-P energy: -63.370 tors. eta vs tors. theta energy: -120.920 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -1270.942542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.942542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.137029 (E_RNA) where: Base-Base interactions energy: -858.066 where: short stacking energy: -375.255 Base-Backbone interact. energy: -0.959 local terms energy: -413.112088 where: bonds (distance) C4'-P energy: -77.578 bonds (distance) P-C4' energy: -70.717 flat angles C4'-P-C4' energy: -83.164 flat angles P-C4'-P energy: -66.368 tors. eta vs tors. theta energy: -115.285 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -1197.113026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.113026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.249871 (E_RNA) where: Base-Base interactions energy: -823.335 where: short stacking energy: -354.870 Base-Backbone interact. energy: -1.184 local terms energy: -373.731232 where: bonds (distance) C4'-P energy: -71.907 bonds (distance) P-C4' energy: -70.752 flat angles C4'-P-C4' energy: -73.700 flat angles P-C4'-P energy: -55.852 tors. eta vs tors. theta energy: -101.519 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -1199.475868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.475868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.461092 (E_RNA) where: Base-Base interactions energy: -827.682 where: short stacking energy: -350.635 Base-Backbone interact. energy: -0.989 local terms energy: -371.790007 where: bonds (distance) C4'-P energy: -68.559 bonds (distance) P-C4' energy: -71.854 flat angles C4'-P-C4' energy: -78.350 flat angles P-C4'-P energy: -47.810 tors. eta vs tors. theta energy: -105.217 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -1188.560976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.560976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.654844 (E_RNA) where: Base-Base interactions energy: -813.879 where: short stacking energy: -347.793 Base-Backbone interact. energy: 1.810 local terms energy: -378.586722 where: bonds (distance) C4'-P energy: -73.096 bonds (distance) P-C4' energy: -56.872 flat angles C4'-P-C4' energy: -80.319 flat angles P-C4'-P energy: -63.438 tors. eta vs tors. theta energy: -104.862 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -1116.271138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.271138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.919240 (E_RNA) where: Base-Base interactions energy: -775.181 where: short stacking energy: -327.036 Base-Backbone interact. energy: 0.651 local terms energy: -342.389079 where: bonds (distance) C4'-P energy: -57.620 bonds (distance) P-C4' energy: -67.792 flat angles C4'-P-C4' energy: -68.948 flat angles P-C4'-P energy: -55.478 tors. eta vs tors. theta energy: -92.550 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -1081.434326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.434326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.318162 (E_RNA) where: Base-Base interactions energy: -749.746 where: short stacking energy: -330.665 Base-Backbone interact. energy: 3.252 local terms energy: -335.824077 where: bonds (distance) C4'-P energy: -54.138 bonds (distance) P-C4' energy: -59.684 flat angles C4'-P-C4' energy: -75.816 flat angles P-C4'-P energy: -51.830 tors. eta vs tors. theta energy: -94.356 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -1072.632527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.632527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.733162 (E_RNA) where: Base-Base interactions energy: -742.587 where: short stacking energy: -307.078 Base-Backbone interact. energy: -2.159 local terms energy: -328.986472 where: bonds (distance) C4'-P energy: -71.148 bonds (distance) P-C4' energy: -61.309 flat angles C4'-P-C4' energy: -78.387 flat angles P-C4'-P energy: -41.057 tors. eta vs tors. theta energy: -77.086 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -1011.318911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.318911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.818173 (E_RNA) where: Base-Base interactions energy: -722.930 where: short stacking energy: -297.465 Base-Backbone interact. energy: -0.028 local terms energy: -289.859760 where: bonds (distance) C4'-P energy: -64.250 bonds (distance) P-C4' energy: -50.764 flat angles C4'-P-C4' energy: -61.918 flat angles P-C4'-P energy: -40.243 tors. eta vs tors. theta energy: -72.683 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1385.891194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.891194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.539163 (E_RNA) where: Base-Base interactions energy: -961.654 where: short stacking energy: -429.216 Base-Backbone interact. energy: -0.917 local terms energy: -423.967958 where: bonds (distance) C4'-P energy: -74.088 bonds (distance) P-C4' energy: -76.783 flat angles C4'-P-C4' energy: -87.215 flat angles P-C4'-P energy: -57.384 tors. eta vs tors. theta energy: -128.498 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -1340.109955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.109955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.429883 (E_RNA) where: Base-Base interactions energy: -919.035 where: short stacking energy: -410.529 Base-Backbone interact. energy: -0.947 local terms energy: -420.447846 where: bonds (distance) C4'-P energy: -78.440 bonds (distance) P-C4' energy: -85.429 flat angles C4'-P-C4' energy: -81.719 flat angles P-C4'-P energy: -52.306 tors. eta vs tors. theta energy: -122.553 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -1283.699144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.699144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.227882 (E_RNA) where: Base-Base interactions energy: -872.465 where: short stacking energy: -392.777 Base-Backbone interact. energy: 1.151 local terms energy: -412.913809 where: bonds (distance) C4'-P energy: -72.358 bonds (distance) P-C4' energy: -84.006 flat angles C4'-P-C4' energy: -86.256 flat angles P-C4'-P energy: -57.517 tors. eta vs tors. theta energy: -112.777 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -1247.962026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.962026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.682210 (E_RNA) where: Base-Base interactions energy: -871.473 where: short stacking energy: -369.066 Base-Backbone interact. energy: -0.514 local terms energy: -376.695045 where: bonds (distance) C4'-P energy: -56.723 bonds (distance) P-C4' energy: -77.825 flat angles C4'-P-C4' energy: -83.982 flat angles P-C4'-P energy: -54.516 tors. eta vs tors. theta energy: -103.650 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -1204.520028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.520028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.008487 (E_RNA) where: Base-Base interactions energy: -824.579 where: short stacking energy: -355.055 Base-Backbone interact. energy: -0.688 local terms energy: -379.742069 where: bonds (distance) C4'-P energy: -67.321 bonds (distance) P-C4' energy: -74.665 flat angles C4'-P-C4' energy: -77.791 flat angles P-C4'-P energy: -57.022 tors. eta vs tors. theta energy: -102.943 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -1161.068153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.068153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.268338 (E_RNA) where: Base-Base interactions energy: -801.956 where: short stacking energy: -356.635 Base-Backbone interact. energy: 3.258 local terms energy: -363.570569 where: bonds (distance) C4'-P energy: -69.743 bonds (distance) P-C4' energy: -71.673 flat angles C4'-P-C4' energy: -75.897 flat angles P-C4'-P energy: -43.564 tors. eta vs tors. theta energy: -102.692 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -1110.643461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.643461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.163838 (E_RNA) where: Base-Base interactions energy: -777.137 where: short stacking energy: -333.994 Base-Backbone interact. energy: 0.502 local terms energy: -334.528292 where: bonds (distance) C4'-P energy: -69.032 bonds (distance) P-C4' energy: -72.317 flat angles C4'-P-C4' energy: -56.394 flat angles P-C4'-P energy: -47.778 tors. eta vs tors. theta energy: -89.008 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -1068.995294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.995294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.978369 (E_RNA) where: Base-Base interactions energy: -737.066 where: short stacking energy: -303.915 Base-Backbone interact. energy: -1.101 local terms energy: -331.810903 where: bonds (distance) C4'-P energy: -64.172 bonds (distance) P-C4' energy: -57.430 flat angles C4'-P-C4' energy: -71.476 flat angles P-C4'-P energy: -45.033 tors. eta vs tors. theta energy: -93.700 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -1047.251224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.251224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.666892 (E_RNA) where: Base-Base interactions energy: -728.925 where: short stacking energy: -320.180 Base-Backbone interact. energy: -1.118 local terms energy: -318.624355 where: bonds (distance) C4'-P energy: -51.379 bonds (distance) P-C4' energy: -66.061 flat angles C4'-P-C4' energy: -74.816 flat angles P-C4'-P energy: -35.690 tors. eta vs tors. theta energy: -90.678 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -1037.785235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.785235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.716624 (E_RNA) where: Base-Base interactions energy: -713.753 where: short stacking energy: -306.408 Base-Backbone interact. energy: 1.287 local terms energy: -326.250747 where: bonds (distance) C4'-P energy: -68.789 bonds (distance) P-C4' energy: -63.204 flat angles C4'-P-C4' energy: -74.048 flat angles P-C4'-P energy: -46.451 tors. eta vs tors. theta energy: -73.759 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1357.835949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.835949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.699796 (E_RNA) where: Base-Base interactions energy: -932.438 where: short stacking energy: -398.012 Base-Backbone interact. energy: -1.324 local terms energy: -424.938054 where: bonds (distance) C4'-P energy: -78.226 bonds (distance) P-C4' energy: -77.583 flat angles C4'-P-C4' energy: -91.548 flat angles P-C4'-P energy: -64.537 tors. eta vs tors. theta energy: -113.046 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -1325.250844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.250844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.988267 (E_RNA) where: Base-Base interactions energy: -920.104 where: short stacking energy: -397.166 Base-Backbone interact. energy: -2.159 local terms energy: -403.724673 where: bonds (distance) C4'-P energy: -68.516 bonds (distance) P-C4' energy: -79.421 flat angles C4'-P-C4' energy: -85.106 flat angles P-C4'-P energy: -54.745 tors. eta vs tors. theta energy: -115.936 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -1272.258590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.258590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.513092 (E_RNA) where: Base-Base interactions energy: -875.479 where: short stacking energy: -375.857 Base-Backbone interact. energy: -1.455 local terms energy: -395.578327 where: bonds (distance) C4'-P energy: -65.457 bonds (distance) P-C4' energy: -76.175 flat angles C4'-P-C4' energy: -82.786 flat angles P-C4'-P energy: -57.813 tors. eta vs tors. theta energy: -113.347 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -1228.933806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.933806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.359679 (E_RNA) where: Base-Base interactions energy: -844.723 where: short stacking energy: -378.628 Base-Backbone interact. energy: -0.708 local terms energy: -383.928646 where: bonds (distance) C4'-P energy: -53.836 bonds (distance) P-C4' energy: -68.664 flat angles C4'-P-C4' energy: -86.134 flat angles P-C4'-P energy: -60.946 tors. eta vs tors. theta energy: -114.348 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -1187.303189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.303189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.965276 (E_RNA) where: Base-Base interactions energy: -799.507 where: short stacking energy: -341.701 Base-Backbone interact. energy: -1.265 local terms energy: -387.192869 where: bonds (distance) C4'-P energy: -61.064 bonds (distance) P-C4' energy: -78.556 flat angles C4'-P-C4' energy: -83.127 flat angles P-C4'-P energy: -61.567 tors. eta vs tors. theta energy: -102.879 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -1167.340693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.340693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.898337 (E_RNA) where: Base-Base interactions energy: -810.108 where: short stacking energy: -345.503 Base-Backbone interact. energy: -1.473 local terms energy: -357.317336 where: bonds (distance) C4'-P energy: -68.303 bonds (distance) P-C4' energy: -69.437 flat angles C4'-P-C4' energy: -72.890 flat angles P-C4'-P energy: -55.461 tors. eta vs tors. theta energy: -91.226 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -1121.144007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.144007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.492188 (E_RNA) where: Base-Base interactions energy: -799.238 where: short stacking energy: -342.932 Base-Backbone interact. energy: -0.710 local terms energy: -322.544286 where: bonds (distance) C4'-P energy: -67.517 bonds (distance) P-C4' energy: -53.751 flat angles C4'-P-C4' energy: -68.350 flat angles P-C4'-P energy: -36.620 tors. eta vs tors. theta energy: -96.306 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -1084.818487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.818487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.288966 (E_RNA) where: Base-Base interactions energy: -750.603 where: short stacking energy: -313.387 Base-Backbone interact. energy: -0.310 local terms energy: -334.375778 where: bonds (distance) C4'-P energy: -56.394 bonds (distance) P-C4' energy: -67.956 flat angles C4'-P-C4' energy: -73.157 flat angles P-C4'-P energy: -44.833 tors. eta vs tors. theta energy: -92.036 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -1087.251625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.251625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.057264 (E_RNA) where: Base-Base interactions energy: -759.005 where: short stacking energy: -309.728 Base-Backbone interact. energy: 1.461 local terms energy: -330.513970 where: bonds (distance) C4'-P energy: -52.490 bonds (distance) P-C4' energy: -59.342 flat angles C4'-P-C4' energy: -79.506 flat angles P-C4'-P energy: -43.083 tors. eta vs tors. theta energy: -96.093 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -1042.529724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.529724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.510153 (E_RNA) where: Base-Base interactions energy: -715.488 where: short stacking energy: -303.860 Base-Backbone interact. energy: 1.885 local terms energy: -329.906440 where: bonds (distance) C4'-P energy: -49.773 bonds (distance) P-C4' energy: -69.373 flat angles C4'-P-C4' energy: -66.842 flat angles P-C4'-P energy: -53.921 tors. eta vs tors. theta energy: -89.997 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1382.316327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.316327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.507194 (E_RNA) where: Base-Base interactions energy: -953.248 where: short stacking energy: -432.370 Base-Backbone interact. energy: -1.455 local terms energy: -427.804000 where: bonds (distance) C4'-P energy: -72.206 bonds (distance) P-C4' energy: -74.886 flat angles C4'-P-C4' energy: -92.428 flat angles P-C4'-P energy: -60.418 tors. eta vs tors. theta energy: -127.867 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -1322.773378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.773378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.853582 (E_RNA) where: Base-Base interactions energy: -908.161 where: short stacking energy: -390.317 Base-Backbone interact. energy: -1.760 local terms energy: -413.932735 where: bonds (distance) C4'-P energy: -77.485 bonds (distance) P-C4' energy: -74.828 flat angles C4'-P-C4' energy: -85.561 flat angles P-C4'-P energy: -53.754 tors. eta vs tors. theta energy: -122.305 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -1269.809328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.809328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.540837 (E_RNA) where: Base-Base interactions energy: -899.267 where: short stacking energy: -398.371 Base-Backbone interact. energy: 1.362 local terms energy: -372.635772 where: bonds (distance) C4'-P energy: -58.511 bonds (distance) P-C4' energy: -69.801 flat angles C4'-P-C4' energy: -81.987 flat angles P-C4'-P energy: -49.260 tors. eta vs tors. theta energy: -113.077 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -1221.462237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.462237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.163368 (E_RNA) where: Base-Base interactions energy: -829.065 where: short stacking energy: -375.712 Base-Backbone interact. energy: -1.232 local terms energy: -391.866726 where: bonds (distance) C4'-P energy: -65.454 bonds (distance) P-C4' energy: -80.721 flat angles C4'-P-C4' energy: -78.389 flat angles P-C4'-P energy: -64.074 tors. eta vs tors. theta energy: -103.229 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -1203.843364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.843364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.010628 (E_RNA) where: Base-Base interactions energy: -836.822 where: short stacking energy: -366.520 Base-Backbone interact. energy: 2.816 local terms energy: -371.005491 where: bonds (distance) C4'-P energy: -62.674 bonds (distance) P-C4' energy: -71.364 flat angles C4'-P-C4' energy: -76.245 flat angles P-C4'-P energy: -52.941 tors. eta vs tors. theta energy: -107.781 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -1158.884033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.884033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.583493 (E_RNA) where: Base-Base interactions energy: -790.748 where: short stacking energy: -337.885 Base-Backbone interact. energy: -0.486 local terms energy: -368.349463 where: bonds (distance) C4'-P energy: -63.467 bonds (distance) P-C4' energy: -86.457 flat angles C4'-P-C4' energy: -67.961 flat angles P-C4'-P energy: -49.158 tors. eta vs tors. theta energy: -101.307 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -1115.000007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.000007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.256945 (E_RNA) where: Base-Base interactions energy: -775.762 where: short stacking energy: -320.203 Base-Backbone interact. energy: -0.410 local terms energy: -339.084753 where: bonds (distance) C4'-P energy: -64.533 bonds (distance) P-C4' energy: -49.440 flat angles C4'-P-C4' energy: -74.627 flat angles P-C4'-P energy: -55.259 tors. eta vs tors. theta energy: -95.226 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -1074.548092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.548092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.590907 (E_RNA) where: Base-Base interactions energy: -742.369 where: short stacking energy: -311.928 Base-Backbone interact. energy: -1.237 local terms energy: -331.985079 where: bonds (distance) C4'-P energy: -59.450 bonds (distance) P-C4' energy: -62.703 flat angles C4'-P-C4' energy: -72.216 flat angles P-C4'-P energy: -45.457 tors. eta vs tors. theta energy: -92.159 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -1087.564847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.564847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.347331 (E_RNA) where: Base-Base interactions energy: -757.636 where: short stacking energy: -338.295 Base-Backbone interact. energy: 5.022 local terms energy: -335.733107 where: bonds (distance) C4'-P energy: -57.607 bonds (distance) P-C4' energy: -68.994 flat angles C4'-P-C4' energy: -69.200 flat angles P-C4'-P energy: -40.302 tors. eta vs tors. theta energy: -99.629 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -1031.768546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.768546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.799760 (E_RNA) where: Base-Base interactions energy: -726.420 where: short stacking energy: -299.102 Base-Backbone interact. energy: -0.983 local terms energy: -306.397119 where: bonds (distance) C4'-P energy: -56.758 bonds (distance) P-C4' energy: -56.132 flat angles C4'-P-C4' energy: -73.393 flat angles P-C4'-P energy: -39.965 tors. eta vs tors. theta energy: -80.148 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1366.037103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.037103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.690394 (E_RNA) where: Base-Base interactions energy: -942.439 where: short stacking energy: -433.783 Base-Backbone interact. energy: -2.398 local terms energy: -421.853249 where: bonds (distance) C4'-P energy: -72.642 bonds (distance) P-C4' energy: -77.134 flat angles C4'-P-C4' energy: -83.621 flat angles P-C4'-P energy: -59.766 tors. eta vs tors. theta energy: -128.691 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -1367.241389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.241389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.323671 (E_RNA) where: Base-Base interactions energy: -956.435 where: short stacking energy: -422.005 Base-Backbone interact. energy: -1.687 local terms energy: -411.201487 where: bonds (distance) C4'-P energy: -71.892 bonds (distance) P-C4' energy: -75.505 flat angles C4'-P-C4' energy: -87.641 flat angles P-C4'-P energy: -59.851 tors. eta vs tors. theta energy: -116.312 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -1255.824328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.824328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.511815 (E_RNA) where: Base-Base interactions energy: -863.029 where: short stacking energy: -380.257 Base-Backbone interact. energy: -1.757 local terms energy: -391.725913 where: bonds (distance) C4'-P energy: -68.913 bonds (distance) P-C4' energy: -72.941 flat angles C4'-P-C4' energy: -85.448 flat angles P-C4'-P energy: -58.309 tors. eta vs tors. theta energy: -106.115 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -1229.790004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.790004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.376782 (E_RNA) where: Base-Base interactions energy: -847.376 where: short stacking energy: -388.822 Base-Backbone interact. energy: -0.145 local terms energy: -382.855524 where: bonds (distance) C4'-P energy: -75.438 bonds (distance) P-C4' energy: -68.337 flat angles C4'-P-C4' energy: -83.304 flat angles P-C4'-P energy: -51.001 tors. eta vs tors. theta energy: -104.774 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -1199.594977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.594977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.951799 (E_RNA) where: Base-Base interactions energy: -822.617 where: short stacking energy: -356.999 Base-Backbone interact. energy: 1.076 local terms energy: -379.410583 where: bonds (distance) C4'-P energy: -63.050 bonds (distance) P-C4' energy: -70.696 flat angles C4'-P-C4' energy: -78.600 flat angles P-C4'-P energy: -55.260 tors. eta vs tors. theta energy: -111.804 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -1155.044472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.044472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.825343 (E_RNA) where: Base-Base interactions energy: -789.882 where: short stacking energy: -321.989 Base-Backbone interact. energy: -0.846 local terms energy: -365.097754 where: bonds (distance) C4'-P energy: -67.119 bonds (distance) P-C4' energy: -77.734 flat angles C4'-P-C4' energy: -86.200 flat angles P-C4'-P energy: -40.927 tors. eta vs tors. theta energy: -93.118 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -1151.627785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.627785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.346830 (E_RNA) where: Base-Base interactions energy: -783.581 where: short stacking energy: -346.327 Base-Backbone interact. energy: -1.786 local terms energy: -366.979604 where: bonds (distance) C4'-P energy: -67.687 bonds (distance) P-C4' energy: -64.453 flat angles C4'-P-C4' energy: -84.822 flat angles P-C4'-P energy: -56.330 tors. eta vs tors. theta energy: -93.689 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -1099.714657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.714657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.807306 (E_RNA) where: Base-Base interactions energy: -785.947 where: short stacking energy: -333.930 Base-Backbone interact. energy: -1.172 local terms energy: -313.687537 where: bonds (distance) C4'-P energy: -49.716 bonds (distance) P-C4' energy: -65.149 flat angles C4'-P-C4' energy: -66.129 flat angles P-C4'-P energy: -45.886 tors. eta vs tors. theta energy: -86.809 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -1079.122297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.122297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.091859 (E_RNA) where: Base-Base interactions energy: -758.053 where: short stacking energy: -311.829 Base-Backbone interact. energy: -0.857 local terms energy: -321.182001 where: bonds (distance) C4'-P energy: -58.458 bonds (distance) P-C4' energy: -59.194 flat angles C4'-P-C4' energy: -75.737 flat angles P-C4'-P energy: -45.622 tors. eta vs tors. theta energy: -82.171 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -1030.946147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.946147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.783023 (E_RNA) where: Base-Base interactions energy: -713.643 where: short stacking energy: -286.517 Base-Backbone interact. energy: -1.409 local terms energy: -317.731314 where: bonds (distance) C4'-P energy: -66.456 bonds (distance) P-C4' energy: -64.224 flat angles C4'-P-C4' energy: -67.351 flat angles P-C4'-P energy: -33.382 tors. eta vs tors. theta energy: -86.319 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1377.560041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.560041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.150214 (E_RNA) where: Base-Base interactions energy: -970.267 where: short stacking energy: -404.314 Base-Backbone interact. energy: -1.224 local terms energy: -407.659689 where: bonds (distance) C4'-P energy: -71.999 bonds (distance) P-C4' energy: -77.092 flat angles C4'-P-C4' energy: -81.533 flat angles P-C4'-P energy: -59.953 tors. eta vs tors. theta energy: -117.084 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -1369.237726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.237726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.938422 (E_RNA) where: Base-Base interactions energy: -957.088 where: short stacking energy: -418.474 Base-Backbone interact. energy: 1.699 local terms energy: -414.549757 where: bonds (distance) C4'-P energy: -73.286 bonds (distance) P-C4' energy: -69.799 flat angles C4'-P-C4' energy: -88.032 flat angles P-C4'-P energy: -61.391 tors. eta vs tors. theta energy: -122.042 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -1245.423193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.423193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.858388 (E_RNA) where: Base-Base interactions energy: -841.116 where: short stacking energy: -380.281 Base-Backbone interact. energy: -0.380 local terms energy: -405.362065 where: bonds (distance) C4'-P energy: -69.408 bonds (distance) P-C4' energy: -75.204 flat angles C4'-P-C4' energy: -83.747 flat angles P-C4'-P energy: -63.482 tors. eta vs tors. theta energy: -113.521 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -1223.604164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.604164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.823079 (E_RNA) where: Base-Base interactions energy: -854.415 where: short stacking energy: -376.310 Base-Backbone interact. energy: -0.406 local terms energy: -370.001687 where: bonds (distance) C4'-P energy: -58.544 bonds (distance) P-C4' energy: -69.944 flat angles C4'-P-C4' energy: -82.687 flat angles P-C4'-P energy: -54.228 tors. eta vs tors. theta energy: -104.599 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -1177.945733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.945733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.911889 (E_RNA) where: Base-Base interactions energy: -815.763 where: short stacking energy: -352.039 Base-Backbone interact. energy: 2.954 local terms energy: -366.103021 where: bonds (distance) C4'-P energy: -70.903 bonds (distance) P-C4' energy: -70.551 flat angles C4'-P-C4' energy: -78.130 flat angles P-C4'-P energy: -45.437 tors. eta vs tors. theta energy: -101.082 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -1159.862528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.862528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.645655 (E_RNA) where: Base-Base interactions energy: -803.579 where: short stacking energy: -360.659 Base-Backbone interact. energy: -0.909 local terms energy: -356.157185 where: bonds (distance) C4'-P energy: -68.739 bonds (distance) P-C4' energy: -61.028 flat angles C4'-P-C4' energy: -76.483 flat angles P-C4'-P energy: -44.880 tors. eta vs tors. theta energy: -105.027 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -1114.034600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.034600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.745356 (E_RNA) where: Base-Base interactions energy: -772.221 where: short stacking energy: -324.041 Base-Backbone interact. energy: 0.236 local terms energy: -342.760193 where: bonds (distance) C4'-P energy: -60.857 bonds (distance) P-C4' energy: -70.088 flat angles C4'-P-C4' energy: -77.458 flat angles P-C4'-P energy: -52.740 tors. eta vs tors. theta energy: -81.618 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -1093.176728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.176728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.238937 (E_RNA) where: Base-Base interactions energy: -754.431 where: short stacking energy: -317.465 Base-Backbone interact. energy: 1.037 local terms energy: -340.844740 where: bonds (distance) C4'-P energy: -51.667 bonds (distance) P-C4' energy: -63.523 flat angles C4'-P-C4' energy: -83.244 flat angles P-C4'-P energy: -55.887 tors. eta vs tors. theta energy: -86.524 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -1067.743865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.743865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.592757 (E_RNA) where: Base-Base interactions energy: -745.911 where: short stacking energy: -313.804 Base-Backbone interact. energy: -0.380 local terms energy: -323.301490 where: bonds (distance) C4'-P energy: -62.564 bonds (distance) P-C4' energy: -54.868 flat angles C4'-P-C4' energy: -60.987 flat angles P-C4'-P energy: -63.669 tors. eta vs tors. theta energy: -81.213 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -1019.359886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.359886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.784046 (E_RNA) where: Base-Base interactions energy: -713.570 where: short stacking energy: -294.546 Base-Backbone interact. energy: -0.055 local terms energy: -307.158309 where: bonds (distance) C4'-P energy: -60.274 bonds (distance) P-C4' energy: -62.391 flat angles C4'-P-C4' energy: -62.610 flat angles P-C4'-P energy: -35.829 tors. eta vs tors. theta energy: -86.054 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1385.245758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.245758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.984582 (E_RNA) where: Base-Base interactions energy: -968.972 where: short stacking energy: -409.191 Base-Backbone interact. energy: 0.492 local terms energy: -417.504534 where: bonds (distance) C4'-P energy: -64.399 bonds (distance) P-C4' energy: -81.011 flat angles C4'-P-C4' energy: -85.274 flat angles P-C4'-P energy: -69.211 tors. eta vs tors. theta energy: -117.610 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -1360.624698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.624698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.273225 (E_RNA) where: Base-Base interactions energy: -940.436 where: short stacking energy: -422.171 Base-Backbone interact. energy: -0.105 local terms energy: -420.732989 where: bonds (distance) C4'-P energy: -73.338 bonds (distance) P-C4' energy: -70.814 flat angles C4'-P-C4' energy: -90.386 flat angles P-C4'-P energy: -60.130 tors. eta vs tors. theta energy: -126.066 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -1251.781151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.781151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.151969 (E_RNA) where: Base-Base interactions energy: -858.215 where: short stacking energy: -366.613 Base-Backbone interact. energy: -0.422 local terms energy: -393.515360 where: bonds (distance) C4'-P energy: -72.158 bonds (distance) P-C4' energy: -77.940 flat angles C4'-P-C4' energy: -86.804 flat angles P-C4'-P energy: -55.073 tors. eta vs tors. theta energy: -101.540 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -1220.025902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.025902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.289417 (E_RNA) where: Base-Base interactions energy: -835.044 where: short stacking energy: -367.517 Base-Backbone interact. energy: -1.149 local terms energy: -385.096381 where: bonds (distance) C4'-P energy: -65.510 bonds (distance) P-C4' energy: -73.739 flat angles C4'-P-C4' energy: -88.639 flat angles P-C4'-P energy: -51.648 tors. eta vs tors. theta energy: -105.560 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -1194.413675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.413675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.772350 (E_RNA) where: Base-Base interactions energy: -833.935 where: short stacking energy: -369.092 Base-Backbone interact. energy: 0.677 local terms energy: -361.514965 where: bonds (distance) C4'-P energy: -50.619 bonds (distance) P-C4' energy: -72.321 flat angles C4'-P-C4' energy: -81.837 flat angles P-C4'-P energy: -51.844 tors. eta vs tors. theta energy: -104.894 Dist. restrs. and SS energy: 0.359 (S_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: 235 Temperature: 1.150000 Total energy: -1136.605267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.605267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.564400 (E_RNA) where: Base-Base interactions energy: -791.404 where: short stacking energy: -357.136 Base-Backbone interact. energy: -0.748 local terms energy: -345.412181 where: bonds (distance) C4'-P energy: -53.033 bonds (distance) P-C4' energy: -62.515 flat angles C4'-P-C4' energy: -73.889 flat angles P-C4'-P energy: -52.180 tors. eta vs tors. theta energy: -103.795 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -1144.309884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.309884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.889907 (E_RNA) where: Base-Base interactions energy: -772.506 where: short stacking energy: -331.902 Base-Backbone interact. energy: -0.610 local terms energy: -371.774001 where: bonds (distance) C4'-P energy: -72.948 bonds (distance) P-C4' energy: -62.662 flat angles C4'-P-C4' energy: -78.433 flat angles P-C4'-P energy: -54.545 tors. eta vs tors. theta energy: -103.186 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -1079.920075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.920075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.010254 (E_RNA) where: Base-Base interactions energy: -752.688 where: short stacking energy: -315.260 Base-Backbone interact. energy: -1.744 local terms energy: -326.578364 where: bonds (distance) C4'-P energy: -55.240 bonds (distance) P-C4' energy: -61.885 flat angles C4'-P-C4' energy: -73.880 flat angles P-C4'-P energy: -44.781 tors. eta vs tors. theta energy: -90.792 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -1077.720126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.720126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.830530 (E_RNA) where: Base-Base interactions energy: -747.643 where: short stacking energy: -314.281 Base-Backbone interact. energy: -1.431 local terms energy: -329.755881 where: bonds (distance) C4'-P energy: -57.883 bonds (distance) P-C4' energy: -64.410 flat angles C4'-P-C4' energy: -78.442 flat angles P-C4'-P energy: -44.710 tors. eta vs tors. theta energy: -84.311 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -1035.199257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.199257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.102114 (E_RNA) where: Base-Base interactions energy: -739.118 where: short stacking energy: -289.522 Base-Backbone interact. energy: 1.161 local terms energy: -298.144788 where: bonds (distance) C4'-P energy: -69.129 bonds (distance) P-C4' energy: -46.013 flat angles C4'-P-C4' energy: -65.476 flat angles P-C4'-P energy: -45.412 tors. eta vs tors. theta energy: -72.116 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1379.181277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.181277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.514749 (E_RNA) where: Base-Base interactions energy: -952.169 where: short stacking energy: -424.054 Base-Backbone interact. energy: -2.149 local terms energy: -425.196715 where: bonds (distance) C4'-P energy: -78.816 bonds (distance) P-C4' energy: -72.911 flat angles C4'-P-C4' energy: -93.486 flat angles P-C4'-P energy: -56.499 tors. eta vs tors. theta energy: -123.485 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. 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: -1381.371862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.371862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.172356 (E_RNA) where: Base-Base interactions energy: -958.662 where: short stacking energy: -410.635 Base-Backbone interact. energy: -1.975 local terms energy: -421.535186 where: bonds (distance) C4'-P energy: -86.288 bonds (distance) P-C4' energy: -70.444 flat angles C4'-P-C4' energy: -85.581 flat angles P-C4'-P energy: -56.956 tors. eta vs tors. theta energy: -122.267 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -1252.832582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.832582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.876486 (E_RNA) where: Base-Base interactions energy: -850.841 where: short stacking energy: -365.727 Base-Backbone interact. energy: -1.519 local terms energy: -401.516429 where: bonds (distance) C4'-P energy: -73.333 bonds (distance) P-C4' energy: -80.021 flat angles C4'-P-C4' energy: -83.137 flat angles P-C4'-P energy: -60.087 tors. eta vs tors. theta energy: -104.938 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -1236.801086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.801086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.326056 (E_RNA) where: Base-Base interactions energy: -842.032 where: short stacking energy: -383.539 Base-Backbone interact. energy: 0.023 local terms energy: -396.316657 where: bonds (distance) C4'-P energy: -69.600 bonds (distance) P-C4' energy: -64.203 flat angles C4'-P-C4' energy: -86.773 flat angles P-C4'-P energy: -61.218 tors. eta vs tors. theta energy: -114.522 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -1197.218446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.218446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.307780 (E_RNA) where: Base-Base interactions energy: -831.463 where: short stacking energy: -353.950 Base-Backbone interact. energy: -0.494 local terms energy: -366.350574 where: bonds (distance) C4'-P energy: -65.049 bonds (distance) P-C4' energy: -66.033 flat angles C4'-P-C4' energy: -78.519 flat angles P-C4'-P energy: -56.366 tors. eta vs tors. theta energy: -100.383 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -1158.425260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.425260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.075729 (E_RNA) where: Base-Base interactions energy: -774.309 where: short stacking energy: -338.930 Base-Backbone interact. energy: -0.239 local terms energy: -384.526909 where: bonds (distance) C4'-P energy: -64.264 bonds (distance) P-C4' energy: -79.500 flat angles C4'-P-C4' energy: -84.922 flat angles P-C4'-P energy: -56.993 tors. eta vs tors. theta energy: -98.848 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -1120.553498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.553498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.123114 (E_RNA) where: Base-Base interactions energy: -759.989 where: short stacking energy: -319.998 Base-Backbone interact. energy: -1.185 local terms energy: -359.948853 where: bonds (distance) C4'-P energy: -67.895 bonds (distance) P-C4' energy: -81.516 flat angles C4'-P-C4' energy: -73.996 flat angles P-C4'-P energy: -45.308 tors. eta vs tors. theta energy: -91.234 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -1102.773236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.773236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.067831 (E_RNA) where: Base-Base interactions energy: -760.975 where: short stacking energy: -321.791 Base-Backbone interact. energy: 0.423 local terms energy: -343.515391 where: bonds (distance) C4'-P energy: -63.727 bonds (distance) P-C4' energy: -59.875 flat angles C4'-P-C4' energy: -77.342 flat angles P-C4'-P energy: -46.861 tors. eta vs tors. theta energy: -95.710 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -1033.715879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.715879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.002268 (E_RNA) where: Base-Base interactions energy: -727.356 where: short stacking energy: -304.971 Base-Backbone interact. energy: 0.069 local terms energy: -307.715142 where: bonds (distance) C4'-P energy: -56.975 bonds (distance) P-C4' energy: -60.264 flat angles C4'-P-C4' energy: -70.583 flat angles P-C4'-P energy: -39.847 tors. eta vs tors. theta energy: -80.046 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -1060.280992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.280992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.268397 (E_RNA) where: Base-Base interactions energy: -734.266 where: short stacking energy: -318.708 Base-Backbone interact. energy: -1.314 local terms energy: -325.687529 where: bonds (distance) C4'-P energy: -60.938 bonds (distance) P-C4' energy: -63.382 flat angles C4'-P-C4' energy: -70.955 flat angles P-C4'-P energy: -49.391 tors. eta vs tors. theta energy: -81.022 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1387.915060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.915060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.383208 (E_RNA) where: Base-Base interactions energy: -969.697 where: short stacking energy: -434.714 Base-Backbone interact. energy: 0.229 local terms energy: -418.915699 where: bonds (distance) C4'-P energy: -69.630 bonds (distance) P-C4' energy: -71.337 flat angles C4'-P-C4' energy: -85.511 flat angles P-C4'-P energy: -66.608 tors. eta vs tors. theta energy: -125.830 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1382.133150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.133150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.821963 (E_RNA) where: Base-Base interactions energy: -958.710 where: short stacking energy: -410.832 Base-Backbone interact. energy: -1.350 local terms energy: -422.762120 where: bonds (distance) C4'-P energy: -62.390 bonds (distance) P-C4' energy: -78.633 flat angles C4'-P-C4' energy: -93.784 flat angles P-C4'-P energy: -61.913 tors. eta vs tors. theta energy: -126.041 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -1259.776770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.776770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.020665 (E_RNA) where: Base-Base interactions energy: -872.923 where: short stacking energy: -383.524 Base-Backbone interact. energy: -1.130 local terms energy: -386.967903 where: bonds (distance) C4'-P energy: -74.446 bonds (distance) P-C4' energy: -69.020 flat angles C4'-P-C4' energy: -76.743 flat angles P-C4'-P energy: -57.002 tors. eta vs tors. theta energy: -109.757 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -1243.374435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.374435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.436657 (E_RNA) where: Base-Base interactions energy: -860.918 where: short stacking energy: -392.333 Base-Backbone interact. energy: 2.797 local terms energy: -386.315601 where: bonds (distance) C4'-P energy: -73.822 bonds (distance) P-C4' energy: -68.276 flat angles C4'-P-C4' energy: -86.974 flat angles P-C4'-P energy: -45.890 tors. eta vs tors. theta energy: -111.354 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -1220.845557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.845557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.024477 (E_RNA) where: Base-Base interactions energy: -833.967 where: short stacking energy: -358.700 Base-Backbone interact. energy: -1.955 local terms energy: -386.102472 where: bonds (distance) C4'-P energy: -70.898 bonds (distance) P-C4' energy: -70.728 flat angles C4'-P-C4' energy: -79.876 flat angles P-C4'-P energy: -55.392 tors. eta vs tors. theta energy: -109.208 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -1138.402500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.402500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.924191 (E_RNA) where: Base-Base interactions energy: -782.344 where: short stacking energy: -336.200 Base-Backbone interact. energy: -2.229 local terms energy: -354.351008 where: bonds (distance) C4'-P energy: -57.792 bonds (distance) P-C4' energy: -67.925 flat angles C4'-P-C4' energy: -88.927 flat angles P-C4'-P energy: -46.249 tors. eta vs tors. theta energy: -93.458 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -1103.221218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.221218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.293291 (E_RNA) where: Base-Base interactions energy: -747.101 where: short stacking energy: -316.157 Base-Backbone interact. energy: -0.179 local terms energy: -357.012609 where: bonds (distance) C4'-P energy: -70.938 bonds (distance) P-C4' energy: -69.135 flat angles C4'-P-C4' energy: -78.488 flat angles P-C4'-P energy: -52.027 tors. eta vs tors. theta energy: -86.424 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -1079.017222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.017222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.182798 (E_RNA) where: Base-Base interactions energy: -749.530 where: short stacking energy: -330.512 Base-Backbone interact. energy: 1.656 local terms energy: -332.309623 where: bonds (distance) C4'-P energy: -61.318 bonds (distance) P-C4' energy: -68.468 flat angles C4'-P-C4' energy: -76.769 flat angles P-C4'-P energy: -39.933 tors. eta vs tors. theta energy: -85.822 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -1081.010583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.010583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.961780 (E_RNA) where: Base-Base interactions energy: -731.145 where: short stacking energy: -310.387 Base-Backbone interact. energy: -0.619 local terms energy: -351.197118 where: bonds (distance) C4'-P energy: -57.281 bonds (distance) P-C4' energy: -70.250 flat angles C4'-P-C4' energy: -79.379 flat angles P-C4'-P energy: -54.896 tors. eta vs tors. theta energy: -89.391 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -1062.770119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.770119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.277691 (E_RNA) where: Base-Base interactions energy: -741.959 where: short stacking energy: -299.635 Base-Backbone interact. energy: -2.302 local terms energy: -319.016438 where: bonds (distance) C4'-P energy: -64.557 bonds (distance) P-C4' energy: -60.606 flat angles C4'-P-C4' energy: -67.566 flat angles P-C4'-P energy: -45.560 tors. eta vs tors. theta energy: -80.728 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1392.915394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.915394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.280123 (E_RNA) where: Base-Base interactions energy: -973.667 where: short stacking energy: -412.657 Base-Backbone interact. energy: -1.998 local terms energy: -417.615316 where: bonds (distance) C4'-P energy: -85.187 bonds (distance) P-C4' energy: -72.595 flat angles C4'-P-C4' energy: -87.219 flat angles P-C4'-P energy: -54.538 tors. eta vs tors. theta energy: -118.077 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. 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: -1337.000558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.000558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.512549 (E_RNA) where: Base-Base interactions energy: -920.593 where: short stacking energy: -401.143 Base-Backbone interact. energy: -0.352 local terms energy: -416.567082 where: bonds (distance) C4'-P energy: -74.302 bonds (distance) P-C4' energy: -74.530 flat angles C4'-P-C4' energy: -85.114 flat angles P-C4'-P energy: -61.634 tors. eta vs tors. theta energy: -120.987 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -1280.385302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.385302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.139156 (E_RNA) where: Base-Base interactions energy: -888.643 where: short stacking energy: -383.094 Base-Backbone interact. energy: -1.626 local terms energy: -390.869797 where: bonds (distance) C4'-P energy: -79.685 bonds (distance) P-C4' energy: -73.765 flat angles C4'-P-C4' energy: -69.743 flat angles P-C4'-P energy: -52.269 tors. eta vs tors. theta energy: -115.408 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -1233.893846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.893846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.434622 (E_RNA) where: Base-Base interactions energy: -837.695 where: short stacking energy: -385.656 Base-Backbone interact. energy: -0.155 local terms energy: -396.583918 where: bonds (distance) C4'-P energy: -61.591 bonds (distance) P-C4' energy: -83.231 flat angles C4'-P-C4' energy: -88.496 flat angles P-C4'-P energy: -49.603 tors. eta vs tors. theta energy: -113.663 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -1217.108353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.108353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.226882 (E_RNA) where: Base-Base interactions energy: -852.499 where: short stacking energy: -371.095 Base-Backbone interact. energy: -0.174 local terms energy: -365.553435 where: bonds (distance) C4'-P energy: -68.233 bonds (distance) P-C4' energy: -68.011 flat angles C4'-P-C4' energy: -74.168 flat angles P-C4'-P energy: -51.398 tors. eta vs tors. theta energy: -103.743 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -1132.417897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.417897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.904193 (E_RNA) where: Base-Base interactions energy: -778.458 where: short stacking energy: -330.510 Base-Backbone interact. energy: 1.406 local terms energy: -355.852228 where: bonds (distance) C4'-P energy: -61.111 bonds (distance) P-C4' energy: -69.381 flat angles C4'-P-C4' energy: -73.240 flat angles P-C4'-P energy: -56.355 tors. eta vs tors. theta energy: -95.766 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -1144.050454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.050454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.407137 (E_RNA) where: Base-Base interactions energy: -786.824 where: short stacking energy: -333.861 Base-Backbone interact. energy: -0.339 local terms energy: -357.244750 where: bonds (distance) C4'-P energy: -63.283 bonds (distance) P-C4' energy: -70.864 flat angles C4'-P-C4' energy: -77.202 flat angles P-C4'-P energy: -53.666 tors. eta vs tors. theta energy: -92.230 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -1093.360289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.360289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.094316 (E_RNA) where: Base-Base interactions energy: -763.305 where: short stacking energy: -324.720 Base-Backbone interact. energy: -0.965 local terms energy: -329.824781 where: bonds (distance) C4'-P energy: -62.361 bonds (distance) P-C4' energy: -53.015 flat angles C4'-P-C4' energy: -77.942 flat angles P-C4'-P energy: -43.877 tors. eta vs tors. theta energy: -92.630 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -1074.181211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.181211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.903038 (E_RNA) where: Base-Base interactions energy: -765.767 where: short stacking energy: -314.500 Base-Backbone interact. energy: -1.512 local terms energy: -307.624366 where: bonds (distance) C4'-P energy: -54.015 bonds (distance) P-C4' energy: -57.965 flat angles C4'-P-C4' energy: -62.183 flat angles P-C4'-P energy: -47.227 tors. eta vs tors. theta energy: -86.235 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -1022.301583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.301583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.240329 (E_RNA) where: Base-Base interactions energy: -713.079 where: short stacking energy: -283.321 Base-Backbone interact. energy: -0.783 local terms energy: -309.378557 where: bonds (distance) C4'-P energy: -51.198 bonds (distance) P-C4' energy: -47.605 flat angles C4'-P-C4' energy: -71.764 flat angles P-C4'-P energy: -60.695 tors. eta vs tors. theta energy: -78.116 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1427.417265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.417265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.849540 (E_RNA) where: Base-Base interactions energy: -1000.019 where: short stacking energy: -423.434 Base-Backbone interact. energy: -1.844 local terms energy: -425.986199 where: bonds (distance) C4'-P energy: -68.624 bonds (distance) P-C4' energy: -85.628 flat angles C4'-P-C4' energy: -86.791 flat angles P-C4'-P energy: -64.551 tors. eta vs tors. theta energy: -120.393 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -1341.501988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.501988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.857915 (E_RNA) where: Base-Base interactions energy: -929.420 where: short stacking energy: -418.562 Base-Backbone interact. energy: -1.784 local terms energy: -410.654164 where: bonds (distance) C4'-P energy: -70.851 bonds (distance) P-C4' energy: -73.878 flat angles C4'-P-C4' energy: -80.963 flat angles P-C4'-P energy: -62.740 tors. eta vs tors. theta energy: -122.223 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -1278.709107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.709107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.475002 (E_RNA) where: Base-Base interactions energy: -887.536 where: short stacking energy: -396.009 Base-Backbone interact. energy: -1.223 local terms energy: -390.715812 where: bonds (distance) C4'-P energy: -69.768 bonds (distance) P-C4' energy: -74.493 flat angles C4'-P-C4' energy: -72.902 flat angles P-C4'-P energy: -55.565 tors. eta vs tors. theta energy: -117.987 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -1240.025678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.025678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.677958 (E_RNA) where: Base-Base interactions energy: -871.553 where: short stacking energy: -376.452 Base-Backbone interact. energy: 0.562 local terms energy: -370.686475 where: bonds (distance) C4'-P energy: -65.069 bonds (distance) P-C4' energy: -66.571 flat angles C4'-P-C4' energy: -78.712 flat angles P-C4'-P energy: -48.247 tors. eta vs tors. theta energy: -112.087 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -1190.893655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.893655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.120433 (E_RNA) where: Base-Base interactions energy: -817.955 where: short stacking energy: -375.461 Base-Backbone interact. energy: -1.175 local terms energy: -372.989696 where: bonds (distance) C4'-P energy: -65.206 bonds (distance) P-C4' energy: -66.817 flat angles C4'-P-C4' energy: -78.963 flat angles P-C4'-P energy: -50.217 tors. eta vs tors. theta energy: -111.787 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -1162.544023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.544023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.849188 (E_RNA) where: Base-Base interactions energy: -822.784 where: short stacking energy: -351.142 Base-Backbone interact. energy: -0.383 local terms energy: -339.682998 where: bonds (distance) C4'-P energy: -47.412 bonds (distance) P-C4' energy: -67.457 flat angles C4'-P-C4' energy: -78.472 flat angles P-C4'-P energy: -46.745 tors. eta vs tors. theta energy: -99.598 Dist. restrs. and SS energy: 0.305 (S_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: 239 Temperature: 1.200000 Total energy: -1118.390711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.390711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.403760 (E_RNA) where: Base-Base interactions energy: -792.480 where: short stacking energy: -343.667 Base-Backbone interact. energy: -2.029 local terms energy: -324.894565 where: bonds (distance) C4'-P energy: -61.645 bonds (distance) P-C4' energy: -46.676 flat angles C4'-P-C4' energy: -76.365 flat angles P-C4'-P energy: -45.399 tors. eta vs tors. theta energy: -94.810 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -1122.703919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.703919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.210521 (E_RNA) where: Base-Base interactions energy: -771.801 where: short stacking energy: -335.878 Base-Backbone interact. energy: -1.159 local terms energy: -350.250306 where: bonds (distance) C4'-P energy: -65.091 bonds (distance) P-C4' energy: -79.481 flat angles C4'-P-C4' energy: -63.900 flat angles P-C4'-P energy: -43.745 tors. eta vs tors. theta energy: -98.033 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -1073.827300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.827300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.966353 (E_RNA) where: Base-Base interactions energy: -758.760 where: short stacking energy: -312.600 Base-Backbone interact. energy: -1.735 local terms energy: -314.471685 where: bonds (distance) C4'-P energy: -59.849 bonds (distance) P-C4' energy: -65.313 flat angles C4'-P-C4' energy: -59.898 flat angles P-C4'-P energy: -35.093 tors. eta vs tors. theta energy: -94.319 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -1039.838082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.838082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.486371 (E_RNA) where: Base-Base interactions energy: -711.395 where: short stacking energy: -305.533 Base-Backbone interact. energy: -2.038 local terms energy: -327.054247 where: bonds (distance) C4'-P energy: -59.838 bonds (distance) P-C4' energy: -74.028 flat angles C4'-P-C4' energy: -69.276 flat angles P-C4'-P energy: -41.011 tors. eta vs tors. theta energy: -82.902 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1408.512835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.512835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.906219 (E_RNA) where: Base-Base interactions energy: -978.232 where: short stacking energy: -423.616 Base-Backbone interact. energy: -3.189 local terms energy: -427.484712 where: bonds (distance) C4'-P energy: -74.172 bonds (distance) P-C4' energy: -69.724 flat angles C4'-P-C4' energy: -89.690 flat angles P-C4'-P energy: -68.051 tors. eta vs tors. theta energy: -125.846 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1370.243398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.243398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.962668 (E_RNA) where: Base-Base interactions energy: -940.933 where: short stacking energy: -428.149 Base-Backbone interact. energy: -0.263 local terms energy: -429.766577 where: bonds (distance) C4'-P energy: -78.194 bonds (distance) P-C4' energy: -64.607 flat angles C4'-P-C4' energy: -93.323 flat angles P-C4'-P energy: -64.244 tors. eta vs tors. theta energy: -129.399 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -1280.779790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.779790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.130686 (E_RNA) where: Base-Base interactions energy: -882.788 where: short stacking energy: -401.599 Base-Backbone interact. energy: -0.530 local terms energy: -398.812944 where: bonds (distance) C4'-P energy: -72.396 bonds (distance) P-C4' energy: -73.396 flat angles C4'-P-C4' energy: -77.802 flat angles P-C4'-P energy: -61.123 tors. eta vs tors. theta energy: -114.095 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -1246.607758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.607758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.622031 (E_RNA) where: Base-Base interactions energy: -863.343 where: short stacking energy: -383.565 Base-Backbone interact. energy: -1.076 local terms energy: -383.202236 where: bonds (distance) C4'-P energy: -57.651 bonds (distance) P-C4' energy: -65.240 flat angles C4'-P-C4' energy: -81.685 flat angles P-C4'-P energy: -55.875 tors. eta vs tors. theta energy: -122.752 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -1195.072992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.072992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.626672 (E_RNA) where: Base-Base interactions energy: -806.727 where: short stacking energy: -342.910 Base-Backbone interact. energy: -0.308 local terms energy: -388.591371 where: bonds (distance) C4'-P energy: -77.522 bonds (distance) P-C4' energy: -74.328 flat angles C4'-P-C4' energy: -73.802 flat angles P-C4'-P energy: -52.473 tors. eta vs tors. theta energy: -110.465 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -1169.715571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.715571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.213239 (E_RNA) where: Base-Base interactions energy: -809.677 where: short stacking energy: -353.078 Base-Backbone interact. energy: -0.547 local terms energy: -359.989801 where: bonds (distance) C4'-P energy: -79.503 bonds (distance) P-C4' energy: -65.345 flat angles C4'-P-C4' energy: -63.078 flat angles P-C4'-P energy: -59.430 tors. eta vs tors. theta energy: -92.635 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -1116.516009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.516009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.632293 (E_RNA) where: Base-Base interactions energy: -766.210 where: short stacking energy: -320.169 Base-Backbone interact. energy: 0.066 local terms energy: -351.488284 where: bonds (distance) C4'-P energy: -60.304 bonds (distance) P-C4' energy: -78.313 flat angles C4'-P-C4' energy: -75.639 flat angles P-C4'-P energy: -48.099 tors. eta vs tors. theta energy: -89.134 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -1087.691152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.691152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.472536 (E_RNA) where: Base-Base interactions energy: -746.333 where: short stacking energy: -331.955 Base-Backbone interact. energy: -0.927 local terms energy: -341.211824 where: bonds (distance) C4'-P energy: -49.143 bonds (distance) P-C4' energy: -65.146 flat angles C4'-P-C4' energy: -72.991 flat angles P-C4'-P energy: -51.084 tors. eta vs tors. theta energy: -102.848 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -1065.113355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.113355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.652008 (E_RNA) where: Base-Base interactions energy: -730.848 where: short stacking energy: -305.680 Base-Backbone interact. energy: 1.026 local terms energy: -336.829715 where: bonds (distance) C4'-P energy: -70.413 bonds (distance) P-C4' energy: -67.966 flat angles C4'-P-C4' energy: -66.305 flat angles P-C4'-P energy: -45.403 tors. eta vs tors. theta energy: -86.741 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. 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: -1052.773681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.773681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.213890 (E_RNA) where: Base-Base interactions energy: -745.419 where: short stacking energy: -313.910 Base-Backbone interact. energy: 0.635 local terms energy: -308.429709 where: bonds (distance) C4'-P energy: -50.205 bonds (distance) P-C4' energy: -64.473 flat angles C4'-P-C4' energy: -69.548 flat angles P-C4'-P energy: -39.953 tors. eta vs tors. theta energy: -84.251 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -1395.097078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.097078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.324233 (E_RNA) where: Base-Base interactions energy: -973.281 where: short stacking energy: -411.863 Base-Backbone interact. energy: -1.540 local terms energy: -420.503551 where: bonds (distance) C4'-P energy: -67.684 bonds (distance) P-C4' energy: -78.313 flat angles C4'-P-C4' energy: -84.061 flat angles P-C4'-P energy: -66.721 tors. eta vs tors. theta energy: -123.724 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -1327.021539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.021539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.457255 (E_RNA) where: Base-Base interactions energy: -913.800 where: short stacking energy: -403.417 Base-Backbone interact. energy: -0.862 local terms energy: -412.795794 where: bonds (distance) C4'-P energy: -72.255 bonds (distance) P-C4' energy: -66.763 flat angles C4'-P-C4' energy: -92.266 flat angles P-C4'-P energy: -61.376 tors. eta vs tors. theta energy: -120.136 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -1287.182336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.182336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.008476 (E_RNA) where: Base-Base interactions energy: -876.832 where: short stacking energy: -385.356 Base-Backbone interact. energy: -1.045 local terms energy: -410.131341 where: bonds (distance) C4'-P energy: -78.885 bonds (distance) P-C4' energy: -68.977 flat angles C4'-P-C4' energy: -85.856 flat angles P-C4'-P energy: -58.909 tors. eta vs tors. theta energy: -117.505 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -1263.339911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.339911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.343879 (E_RNA) where: Base-Base interactions energy: -872.501 where: short stacking energy: -384.573 Base-Backbone interact. energy: 0.526 local terms energy: -392.368962 where: bonds (distance) C4'-P energy: -61.671 bonds (distance) P-C4' energy: -76.241 flat angles C4'-P-C4' energy: -87.865 flat angles P-C4'-P energy: -56.198 tors. eta vs tors. theta energy: -110.393 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -1193.757962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.757962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.986849 (E_RNA) where: Base-Base interactions energy: -842.971 where: short stacking energy: -362.808 Base-Backbone interact. energy: -2.276 local terms energy: -348.739990 where: bonds (distance) C4'-P energy: -58.508 bonds (distance) P-C4' energy: -62.493 flat angles C4'-P-C4' energy: -69.623 flat angles P-C4'-P energy: -56.852 tors. eta vs tors. theta energy: -101.264 Dist. restrs. and SS energy: 0.229 (S_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: -1157.791059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.791059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.421075 (E_RNA) where: Base-Base interactions energy: -796.677 where: short stacking energy: -321.048 Base-Backbone interact. energy: -1.480 local terms energy: -360.263828 where: bonds (distance) C4'-P energy: -68.172 bonds (distance) P-C4' energy: -73.161 flat angles C4'-P-C4' energy: -73.676 flat angles P-C4'-P energy: -55.125 tors. eta vs tors. theta energy: -90.130 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -1114.480466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.480466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.130254 (E_RNA) where: Base-Base interactions energy: -786.204 where: short stacking energy: -327.396 Base-Backbone interact. energy: -1.195 local terms energy: -327.731444 where: bonds (distance) C4'-P energy: -53.447 bonds (distance) P-C4' energy: -67.185 flat angles C4'-P-C4' energy: -64.307 flat angles P-C4'-P energy: -53.481 tors. eta vs tors. theta energy: -89.312 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -1095.439856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.439856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.359435 (E_RNA) where: Base-Base interactions energy: -770.475 where: short stacking energy: -337.377 Base-Backbone interact. energy: -0.946 local terms energy: -324.938667 where: bonds (distance) C4'-P energy: -51.547 bonds (distance) P-C4' energy: -57.393 flat angles C4'-P-C4' energy: -78.229 flat angles P-C4'-P energy: -44.950 tors. eta vs tors. theta energy: -92.820 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -1027.008956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.008956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.723246 (E_RNA) where: Base-Base interactions energy: -741.953 where: short stacking energy: -312.749 Base-Backbone interact. energy: -1.816 local terms energy: -283.953450 where: bonds (distance) C4'-P energy: -54.802 bonds (distance) P-C4' energy: -54.974 flat angles C4'-P-C4' energy: -58.460 flat angles P-C4'-P energy: -35.279 tors. eta vs tors. theta energy: -80.439 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -1014.077379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.077379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.607269 (E_RNA) where: Base-Base interactions energy: -716.700 where: short stacking energy: -308.714 Base-Backbone interact. energy: -0.101 local terms energy: -298.806218 where: bonds (distance) C4'-P energy: -53.079 bonds (distance) P-C4' energy: -53.010 flat angles C4'-P-C4' energy: -70.620 flat angles P-C4'-P energy: -47.526 tors. eta vs tors. theta energy: -74.570 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1405.396289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.396289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.591700 (E_RNA) where: Base-Base interactions energy: -975.365 where: short stacking energy: -420.133 Base-Backbone interact. energy: -0.954 local terms energy: -429.272203 where: bonds (distance) C4'-P energy: -75.189 bonds (distance) P-C4' energy: -75.029 flat angles C4'-P-C4' energy: -86.224 flat angles P-C4'-P energy: -63.874 tors. eta vs tors. theta energy: -128.956 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -1373.382871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.382871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.808696 (E_RNA) where: Base-Base interactions energy: -937.745 where: short stacking energy: -422.940 Base-Backbone interact. energy: -0.987 local terms energy: -435.076720 where: bonds (distance) C4'-P energy: -77.204 bonds (distance) P-C4' energy: -78.824 flat angles C4'-P-C4' energy: -89.630 flat angles P-C4'-P energy: -63.186 tors. eta vs tors. theta energy: -126.232 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -1287.838723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.838723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.409916 (E_RNA) where: Base-Base interactions energy: -892.157 where: short stacking energy: -401.370 Base-Backbone interact. energy: -0.733 local terms energy: -395.519464 where: bonds (distance) C4'-P energy: -65.971 bonds (distance) P-C4' energy: -67.398 flat angles C4'-P-C4' energy: -89.368 flat angles P-C4'-P energy: -46.008 tors. eta vs tors. theta energy: -126.774 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -1260.058688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.058688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.367226 (E_RNA) where: Base-Base interactions energy: -859.784 where: short stacking energy: -386.931 Base-Backbone interact. energy: -0.458 local terms energy: -400.124944 where: bonds (distance) C4'-P energy: -54.855 bonds (distance) P-C4' energy: -78.718 flat angles C4'-P-C4' energy: -86.079 flat angles P-C4'-P energy: -58.849 tors. eta vs tors. theta energy: -121.624 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -1235.283595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.283595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.107601 (E_RNA) where: Base-Base interactions energy: -850.021 where: short stacking energy: -365.815 Base-Backbone interact. energy: -0.496 local terms energy: -385.590688 where: bonds (distance) C4'-P energy: -65.986 bonds (distance) P-C4' energy: -75.035 flat angles C4'-P-C4' energy: -76.589 flat angles P-C4'-P energy: -54.128 tors. eta vs tors. theta energy: -113.852 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -1141.608030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.608030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.512589 (E_RNA) where: Base-Base interactions energy: -790.837 where: short stacking energy: -337.015 Base-Backbone interact. energy: -1.242 local terms energy: -350.433833 where: bonds (distance) C4'-P energy: -60.917 bonds (distance) P-C4' energy: -64.581 flat angles C4'-P-C4' energy: -78.116 flat angles P-C4'-P energy: -49.458 tors. eta vs tors. theta energy: -97.362 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -1126.107062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.107062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.628279 (E_RNA) where: Base-Base interactions energy: -772.378 where: short stacking energy: -326.141 Base-Backbone interact. energy: -0.224 local terms energy: -354.026806 where: bonds (distance) C4'-P energy: -67.757 bonds (distance) P-C4' energy: -69.140 flat angles C4'-P-C4' energy: -70.320 flat angles P-C4'-P energy: -54.317 tors. eta vs tors. theta energy: -92.493 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -1071.634440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.634440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.573414 (E_RNA) where: Base-Base interactions energy: -742.321 where: short stacking energy: -314.725 Base-Backbone interact. energy: 2.808 local terms energy: -333.060294 where: bonds (distance) C4'-P energy: -64.721 bonds (distance) P-C4' energy: -66.311 flat angles C4'-P-C4' energy: -71.531 flat angles P-C4'-P energy: -46.811 tors. eta vs tors. theta energy: -83.686 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -1048.889749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.889749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.009304 (E_RNA) where: Base-Base interactions energy: -749.680 where: short stacking energy: -323.117 Base-Backbone interact. energy: -1.172 local terms energy: -299.156605 where: bonds (distance) C4'-P energy: -52.669 bonds (distance) P-C4' energy: -49.399 flat angles C4'-P-C4' energy: -70.528 flat angles P-C4'-P energy: -47.569 tors. eta vs tors. theta energy: -78.991 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -1035.155889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.155889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.461836 (E_RNA) where: Base-Base interactions energy: -727.329 where: short stacking energy: -295.485 Base-Backbone interact. energy: 0.833 local terms energy: -309.966365 where: bonds (distance) C4'-P energy: -56.530 bonds (distance) P-C4' energy: -61.941 flat angles C4'-P-C4' energy: -78.217 flat angles P-C4'-P energy: -39.073 tors. eta vs tors. theta energy: -74.205 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1404.101226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.101226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.429877 (E_RNA) where: Base-Base interactions energy: -964.055 where: short stacking energy: -403.142 Base-Backbone interact. energy: -3.417 local terms energy: -436.957807 where: bonds (distance) C4'-P energy: -78.837 bonds (distance) P-C4' energy: -80.815 flat angles C4'-P-C4' energy: -90.080 flat angles P-C4'-P energy: -58.434 tors. eta vs tors. theta energy: -128.791 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1369.873576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.873576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.284261 (E_RNA) where: Base-Base interactions energy: -938.589 where: short stacking energy: -422.308 Base-Backbone interact. energy: -1.390 local terms energy: -430.305928 where: bonds (distance) C4'-P energy: -86.352 bonds (distance) P-C4' energy: -79.064 flat angles C4'-P-C4' energy: -91.525 flat angles P-C4'-P energy: -52.238 tors. eta vs tors. theta energy: -121.128 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -1293.059652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.059652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.738506 (E_RNA) where: Base-Base interactions energy: -886.997 where: short stacking energy: -391.211 Base-Backbone interact. energy: -0.653 local terms energy: -406.088306 where: bonds (distance) C4'-P energy: -77.074 bonds (distance) P-C4' energy: -76.325 flat angles C4'-P-C4' energy: -76.454 flat angles P-C4'-P energy: -53.645 tors. eta vs tors. theta energy: -122.591 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -1227.644743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.644743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.264776 (E_RNA) where: Base-Base interactions energy: -849.744 where: short stacking energy: -386.133 Base-Backbone interact. energy: -2.229 local terms energy: -376.291203 where: bonds (distance) C4'-P energy: -64.699 bonds (distance) P-C4' energy: -69.862 flat angles C4'-P-C4' energy: -82.535 flat angles P-C4'-P energy: -52.755 tors. eta vs tors. theta energy: -106.439 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -1215.334083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.334083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.132758 (E_RNA) where: Base-Base interactions energy: -822.293 where: short stacking energy: -355.038 Base-Backbone interact. energy: -0.867 local terms energy: -392.972824 where: bonds (distance) C4'-P energy: -62.754 bonds (distance) P-C4' energy: -75.122 flat angles C4'-P-C4' energy: -87.673 flat angles P-C4'-P energy: -61.000 tors. eta vs tors. theta energy: -106.425 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -1148.453566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.453566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.216417 (E_RNA) where: Base-Base interactions energy: -786.796 where: short stacking energy: -311.723 Base-Backbone interact. energy: -0.795 local terms energy: -361.624908 where: bonds (distance) C4'-P energy: -67.174 bonds (distance) P-C4' energy: -80.383 flat angles C4'-P-C4' energy: -71.430 flat angles P-C4'-P energy: -52.851 tors. eta vs tors. theta energy: -89.787 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -1138.004983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.004983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.018787 (E_RNA) where: Base-Base interactions energy: -785.908 where: short stacking energy: -325.489 Base-Backbone interact. energy: 2.958 local terms energy: -356.068836 where: bonds (distance) C4'-P energy: -57.874 bonds (distance) P-C4' energy: -71.774 flat angles C4'-P-C4' energy: -74.298 flat angles P-C4'-P energy: -56.269 tors. eta vs tors. theta energy: -95.853 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -1087.587009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.587009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.378964 (E_RNA) where: Base-Base interactions energy: -765.384 where: short stacking energy: -316.535 Base-Backbone interact. energy: -0.011 local terms energy: -322.983907 where: bonds (distance) C4'-P energy: -52.937 bonds (distance) P-C4' energy: -63.341 flat angles C4'-P-C4' energy: -69.370 flat angles P-C4'-P energy: -55.225 tors. eta vs tors. theta energy: -82.111 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -1070.268296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.268296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.266961 (E_RNA) where: Base-Base interactions energy: -749.037 where: short stacking energy: -325.405 Base-Backbone interact. energy: 1.727 local terms energy: -323.956284 where: bonds (distance) C4'-P energy: -54.621 bonds (distance) P-C4' energy: -66.396 flat angles C4'-P-C4' energy: -67.619 flat angles P-C4'-P energy: -48.631 tors. eta vs tors. theta energy: -86.689 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -1014.702578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.702578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.365590 (E_RNA) where: Base-Base interactions energy: -728.013 where: short stacking energy: -306.774 Base-Backbone interact. energy: -0.710 local terms energy: -286.642181 where: bonds (distance) C4'-P energy: -58.256 bonds (distance) P-C4' energy: -52.506 flat angles C4'-P-C4' energy: -56.175 flat angles P-C4'-P energy: -39.752 tors. eta vs tors. theta energy: -79.953 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1415.850948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.850948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.178029 (E_RNA) where: Base-Base interactions energy: -977.880 where: short stacking energy: -407.875 Base-Backbone interact. energy: -1.261 local terms energy: -437.037517 where: bonds (distance) C4'-P energy: -77.731 bonds (distance) P-C4' energy: -74.121 flat angles C4'-P-C4' energy: -89.392 flat angles P-C4'-P energy: -70.095 tors. eta vs tors. theta energy: -125.698 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -1370.174168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.174168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.437816 (E_RNA) where: Base-Base interactions energy: -935.933 where: short stacking energy: -426.305 Base-Backbone interact. energy: 0.294 local terms energy: -435.798116 where: bonds (distance) C4'-P energy: -78.515 bonds (distance) P-C4' energy: -74.127 flat angles C4'-P-C4' energy: -91.419 flat angles P-C4'-P energy: -62.726 tors. eta vs tors. theta energy: -129.011 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -1296.360164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.360164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.861149 (E_RNA) where: Base-Base interactions energy: -882.547 where: short stacking energy: -383.837 Base-Backbone interact. energy: 1.246 local terms energy: -416.559540 where: bonds (distance) C4'-P energy: -77.500 bonds (distance) P-C4' energy: -74.798 flat angles C4'-P-C4' energy: -86.367 flat angles P-C4'-P energy: -57.920 tors. eta vs tors. theta energy: -119.974 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -1232.221061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.221061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.401825 (E_RNA) where: Base-Base interactions energy: -863.264 where: short stacking energy: -377.659 Base-Backbone interact. energy: 0.541 local terms energy: -370.678270 where: bonds (distance) C4'-P energy: -58.994 bonds (distance) P-C4' energy: -73.553 flat angles C4'-P-C4' energy: -74.882 flat angles P-C4'-P energy: -61.687 tors. eta vs tors. theta energy: -101.562 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -1153.394550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.394550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.891319 (E_RNA) where: Base-Base interactions energy: -799.496 where: short stacking energy: -332.314 Base-Backbone interact. energy: -1.111 local terms energy: -353.284586 where: bonds (distance) C4'-P energy: -69.687 bonds (distance) P-C4' energy: -75.314 flat angles C4'-P-C4' energy: -77.557 flat angles P-C4'-P energy: -44.614 tors. eta vs tors. theta energy: -86.113 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -1159.925073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.925073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.992175 (E_RNA) where: Base-Base interactions energy: -798.475 where: short stacking energy: -344.131 Base-Backbone interact. energy: 1.245 local terms energy: -363.761645 where: bonds (distance) C4'-P energy: -73.172 bonds (distance) P-C4' energy: -64.362 flat angles C4'-P-C4' energy: -75.985 flat angles P-C4'-P energy: -54.373 tors. eta vs tors. theta energy: -95.869 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -1157.831873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.831873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.277094 (E_RNA) where: Base-Base interactions energy: -808.688 where: short stacking energy: -351.491 Base-Backbone interact. energy: -1.106 local terms energy: -348.482889 where: bonds (distance) C4'-P energy: -65.783 bonds (distance) P-C4' energy: -58.251 flat angles C4'-P-C4' energy: -86.000 flat angles P-C4'-P energy: -34.293 tors. eta vs tors. theta energy: -104.156 Dist. restrs. and SS energy: 0.445 (S_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: 244 Temperature: 1.250000 Total energy: -1127.931440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.931440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.275393 (E_RNA) where: Base-Base interactions energy: -767.509 where: short stacking energy: -325.074 Base-Backbone interact. energy: -1.209 local terms energy: -360.557037 where: bonds (distance) C4'-P energy: -74.538 bonds (distance) P-C4' energy: -64.838 flat angles C4'-P-C4' energy: -83.128 flat angles P-C4'-P energy: -50.896 tors. eta vs tors. theta energy: -87.158 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -1063.693658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.693658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.663071 (E_RNA) where: Base-Base interactions energy: -732.169 where: short stacking energy: -299.634 Base-Backbone interact. energy: -0.727 local terms energy: -331.766657 where: bonds (distance) C4'-P energy: -67.461 bonds (distance) P-C4' energy: -60.675 flat angles C4'-P-C4' energy: -72.013 flat angles P-C4'-P energy: -41.675 tors. eta vs tors. theta energy: -89.942 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -1040.077829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.077829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.491609 (E_RNA) where: Base-Base interactions energy: -728.524 where: short stacking energy: -299.831 Base-Backbone interact. energy: -1.660 local terms energy: -311.306819 where: bonds (distance) C4'-P energy: -49.962 bonds (distance) P-C4' energy: -59.615 flat angles C4'-P-C4' energy: -69.420 flat angles P-C4'-P energy: -49.079 tors. eta vs tors. theta energy: -83.231 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1402.566505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.566505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.086830 (E_RNA) where: Base-Base interactions energy: -988.597 where: short stacking energy: -425.475 Base-Backbone interact. energy: 0.461 local terms energy: -416.951295 where: bonds (distance) C4'-P energy: -75.928 bonds (distance) P-C4' energy: -75.729 flat angles C4'-P-C4' energy: -87.260 flat angles P-C4'-P energy: -58.660 tors. eta vs tors. theta energy: -119.374 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -1324.319301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.319301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.948857 (E_RNA) where: Base-Base interactions energy: -937.848 where: short stacking energy: -408.565 Base-Backbone interact. energy: -1.062 local terms energy: -386.038780 where: bonds (distance) C4'-P energy: -63.730 bonds (distance) P-C4' energy: -60.072 flat angles C4'-P-C4' energy: -88.940 flat angles P-C4'-P energy: -49.675 tors. eta vs tors. theta energy: -123.622 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -1293.632919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.632919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.118920 (E_RNA) where: Base-Base interactions energy: -879.580 where: short stacking energy: -392.795 Base-Backbone interact. energy: -0.692 local terms energy: -413.846872 where: bonds (distance) C4'-P energy: -80.412 bonds (distance) P-C4' energy: -67.904 flat angles C4'-P-C4' energy: -88.017 flat angles P-C4'-P energy: -60.193 tors. eta vs tors. theta energy: -117.321 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -1254.632709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.632709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.085578 (E_RNA) where: Base-Base interactions energy: -853.463 where: short stacking energy: -377.396 Base-Backbone interact. energy: -0.686 local terms energy: -400.937403 where: bonds (distance) C4'-P energy: -81.630 bonds (distance) P-C4' energy: -61.568 flat angles C4'-P-C4' energy: -84.631 flat angles P-C4'-P energy: -55.688 tors. eta vs tors. theta energy: -117.420 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -1177.701850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.701850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.669928 (E_RNA) where: Base-Base interactions energy: -791.564 where: short stacking energy: -353.773 Base-Backbone interact. energy: 0.096 local terms energy: -387.202120 where: bonds (distance) C4'-P energy: -80.126 bonds (distance) P-C4' energy: -68.041 flat angles C4'-P-C4' energy: -74.929 flat angles P-C4'-P energy: -67.060 tors. eta vs tors. theta energy: -97.046 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -1165.016889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.016889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.647662 (E_RNA) where: Base-Base interactions energy: -797.560 where: short stacking energy: -339.471 Base-Backbone interact. energy: -0.760 local terms energy: -367.327353 where: bonds (distance) C4'-P energy: -71.920 bonds (distance) P-C4' energy: -71.928 flat angles C4'-P-C4' energy: -78.309 flat angles P-C4'-P energy: -48.839 tors. eta vs tors. theta energy: -96.332 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -1110.063548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.063548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.762178 (E_RNA) where: Base-Base interactions energy: -764.904 where: short stacking energy: -316.444 Base-Backbone interact. energy: -1.145 local terms energy: -344.713092 where: bonds (distance) C4'-P energy: -59.074 bonds (distance) P-C4' energy: -64.113 flat angles C4'-P-C4' energy: -80.333 flat angles P-C4'-P energy: -52.525 tors. eta vs tors. theta energy: -88.668 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -1116.763983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.763983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.229060 (E_RNA) where: Base-Base interactions energy: -768.802 where: short stacking energy: -322.197 Base-Backbone interact. energy: -0.489 local terms energy: -347.937761 where: bonds (distance) C4'-P energy: -59.349 bonds (distance) P-C4' energy: -73.214 flat angles C4'-P-C4' energy: -76.794 flat angles P-C4'-P energy: -45.740 tors. eta vs tors. theta energy: -92.841 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -1076.841220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.841220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.730731 (E_RNA) where: Base-Base interactions energy: -747.333 where: short stacking energy: -325.065 Base-Backbone interact. energy: 2.207 local terms energy: -333.604659 where: bonds (distance) C4'-P energy: -67.210 bonds (distance) P-C4' energy: -54.029 flat angles C4'-P-C4' energy: -65.960 flat angles P-C4'-P energy: -51.280 tors. eta vs tors. theta energy: -95.126 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -1060.019152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.019152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.779823 (E_RNA) where: Base-Base interactions energy: -735.374 where: short stacking energy: -305.226 Base-Backbone interact. energy: -2.056 local terms energy: -323.349996 where: bonds (distance) C4'-P energy: -58.241 bonds (distance) P-C4' energy: -68.239 flat angles C4'-P-C4' energy: -76.209 flat angles P-C4'-P energy: -45.117 tors. eta vs tors. theta energy: -75.544 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. 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: -1367.750516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.750516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.685963 (E_RNA) where: Base-Base interactions energy: -935.106 where: short stacking energy: -420.158 Base-Backbone interact. energy: -1.851 local terms energy: -431.729905 where: bonds (distance) C4'-P energy: -75.155 bonds (distance) P-C4' energy: -73.546 flat angles C4'-P-C4' energy: -86.328 flat angles P-C4'-P energy: -63.995 tors. eta vs tors. theta energy: -132.706 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -1363.427730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.427730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.985788 (E_RNA) where: Base-Base interactions energy: -951.602 where: short stacking energy: -397.992 Base-Backbone interact. energy: -2.875 local terms energy: -410.508468 where: bonds (distance) C4'-P energy: -62.289 bonds (distance) P-C4' energy: -80.623 flat angles C4'-P-C4' energy: -82.607 flat angles P-C4'-P energy: -61.491 tors. eta vs tors. theta energy: -123.498 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -1283.032429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.032429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.786308 (E_RNA) where: Base-Base interactions energy: -878.766 where: short stacking energy: -373.313 Base-Backbone interact. energy: 0.680 local terms energy: -405.700684 where: bonds (distance) C4'-P energy: -79.638 bonds (distance) P-C4' energy: -79.316 flat angles C4'-P-C4' energy: -76.768 flat angles P-C4'-P energy: -58.670 tors. eta vs tors. theta energy: -111.308 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -1230.711330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.711330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.170519 (E_RNA) where: Base-Base interactions energy: -857.399 where: short stacking energy: -385.719 Base-Backbone interact. energy: 3.962 local terms energy: -377.733697 where: bonds (distance) C4'-P energy: -65.351 bonds (distance) P-C4' energy: -68.957 flat angles C4'-P-C4' energy: -82.791 flat angles P-C4'-P energy: -57.861 tors. eta vs tors. theta energy: -102.773 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -1160.939278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.939278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.857905 (E_RNA) where: Base-Base interactions energy: -802.173 where: short stacking energy: -340.554 Base-Backbone interact. energy: 0.221 local terms energy: -359.906262 where: bonds (distance) C4'-P energy: -68.822 bonds (distance) P-C4' energy: -72.353 flat angles C4'-P-C4' energy: -78.951 flat angles P-C4'-P energy: -43.646 tors. eta vs tors. theta energy: -96.135 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -1192.721619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.721619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.242848 (E_RNA) where: Base-Base interactions energy: -822.183 where: short stacking energy: -363.345 Base-Backbone interact. energy: -0.585 local terms energy: -372.474542 where: bonds (distance) C4'-P energy: -74.432 bonds (distance) P-C4' energy: -61.495 flat angles C4'-P-C4' energy: -85.337 flat angles P-C4'-P energy: -46.444 tors. eta vs tors. theta energy: -104.767 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -1115.027180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.027180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.641847 (E_RNA) where: Base-Base interactions energy: -775.441 where: short stacking energy: -316.378 Base-Backbone interact. energy: -0.606 local terms energy: -339.594932 where: bonds (distance) C4'-P energy: -57.276 bonds (distance) P-C4' energy: -60.626 flat angles C4'-P-C4' energy: -79.218 flat angles P-C4'-P energy: -51.745 tors. eta vs tors. theta energy: -90.730 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -1067.725089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.725089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.751558 (E_RNA) where: Base-Base interactions energy: -715.532 where: short stacking energy: -293.587 Base-Backbone interact. energy: -0.280 local terms energy: -352.939441 where: bonds (distance) C4'-P energy: -62.151 bonds (distance) P-C4' energy: -75.791 flat angles C4'-P-C4' energy: -73.376 flat angles P-C4'-P energy: -60.083 tors. eta vs tors. theta energy: -81.539 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -1057.809638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.809638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.238385 (E_RNA) where: Base-Base interactions energy: -722.026 where: short stacking energy: -288.653 Base-Backbone interact. energy: -1.560 local terms energy: -334.652252 where: bonds (distance) C4'-P energy: -62.836 bonds (distance) P-C4' energy: -73.091 flat angles C4'-P-C4' energy: -71.480 flat angles P-C4'-P energy: -43.407 tors. eta vs tors. theta energy: -83.838 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -1010.659824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.659824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.005892 (E_RNA) where: Base-Base interactions energy: -704.069 where: short stacking energy: -296.276 Base-Backbone interact. energy: -1.905 local terms energy: -306.032312 where: bonds (distance) C4'-P energy: -50.575 bonds (distance) P-C4' energy: -65.286 flat angles C4'-P-C4' energy: -65.856 flat angles P-C4'-P energy: -45.513 tors. eta vs tors. theta energy: -78.802 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1403.062541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.062541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.515178 (E_RNA) where: Base-Base interactions energy: -963.237 where: short stacking energy: -423.904 Base-Backbone interact. energy: 0.558 local terms energy: -440.836128 where: bonds (distance) C4'-P energy: -78.441 bonds (distance) P-C4' energy: -79.968 flat angles C4'-P-C4' energy: -94.999 flat angles P-C4'-P energy: -71.129 tors. eta vs tors. theta energy: -116.300 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -1368.764827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.764827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.614566 (E_RNA) where: Base-Base interactions energy: -957.636 where: short stacking energy: -403.249 Base-Backbone interact. energy: -2.505 local terms energy: -409.472966 where: bonds (distance) C4'-P energy: -78.451 bonds (distance) P-C4' energy: -57.489 flat angles C4'-P-C4' energy: -93.902 flat angles P-C4'-P energy: -52.245 tors. eta vs tors. theta energy: -127.386 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -1297.279007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.279007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.377762 (E_RNA) where: Base-Base interactions energy: -910.389 where: short stacking energy: -390.579 Base-Backbone interact. energy: -0.712 local terms energy: -387.276517 where: bonds (distance) C4'-P energy: -61.896 bonds (distance) P-C4' energy: -72.551 flat angles C4'-P-C4' energy: -79.190 flat angles P-C4'-P energy: -56.057 tors. eta vs tors. theta energy: -117.583 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -1263.012329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.012329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.615182 (E_RNA) where: Base-Base interactions energy: -871.704 where: short stacking energy: -397.785 Base-Backbone interact. energy: -0.321 local terms energy: -391.590621 where: bonds (distance) C4'-P energy: -66.938 bonds (distance) P-C4' energy: -70.304 flat angles C4'-P-C4' energy: -92.373 flat angles P-C4'-P energy: -46.655 tors. eta vs tors. theta energy: -115.321 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -1157.801008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.801008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.205706 (E_RNA) where: Base-Base interactions energy: -833.229 where: short stacking energy: -345.585 Base-Backbone interact. energy: -1.603 local terms energy: -323.373229 where: bonds (distance) C4'-P energy: -74.490 bonds (distance) P-C4' energy: -42.280 flat angles C4'-P-C4' energy: -68.688 flat angles P-C4'-P energy: -53.804 tors. eta vs tors. theta energy: -84.111 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -1178.141226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.141226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.760203 (E_RNA) where: Base-Base interactions energy: -799.089 where: short stacking energy: -344.885 Base-Backbone interact. energy: -1.014 local terms energy: -378.657683 where: bonds (distance) C4'-P energy: -65.310 bonds (distance) P-C4' energy: -76.988 flat angles C4'-P-C4' energy: -82.133 flat angles P-C4'-P energy: -51.757 tors. eta vs tors. theta energy: -102.469 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -1137.161381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.161381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.747598 (E_RNA) where: Base-Base interactions energy: -811.668 where: short stacking energy: -364.595 Base-Backbone interact. energy: -1.405 local terms energy: -325.675194 where: bonds (distance) C4'-P energy: -60.729 bonds (distance) P-C4' energy: -43.782 flat angles C4'-P-C4' energy: -69.244 flat angles P-C4'-P energy: -50.990 tors. eta vs tors. theta energy: -100.931 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -1090.329098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.329098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.994148 (E_RNA) where: Base-Base interactions energy: -764.570 where: short stacking energy: -340.200 Base-Backbone interact. energy: 3.384 local terms energy: -329.808239 where: bonds (distance) C4'-P energy: -61.211 bonds (distance) P-C4' energy: -52.531 flat angles C4'-P-C4' energy: -70.064 flat angles P-C4'-P energy: -49.791 tors. eta vs tors. theta energy: -96.211 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -1038.668882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.668882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.731643 (E_RNA) where: Base-Base interactions energy: -710.411 where: short stacking energy: -292.276 Base-Backbone interact. energy: 0.097 local terms energy: -329.417224 where: bonds (distance) C4'-P energy: -57.603 bonds (distance) P-C4' energy: -62.033 flat angles C4'-P-C4' energy: -84.142 flat angles P-C4'-P energy: -50.977 tors. eta vs tors. theta energy: -74.661 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -1048.454547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.454547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.474143 (E_RNA) where: Base-Base interactions energy: -722.866 where: short stacking energy: -301.441 Base-Backbone interact. energy: -0.056 local terms energy: -326.552604 where: bonds (distance) C4'-P energy: -56.246 bonds (distance) P-C4' energy: -60.963 flat angles C4'-P-C4' energy: -73.338 flat angles P-C4'-P energy: -57.249 tors. eta vs tors. theta energy: -78.757 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1408.174782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.174782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.673887 (E_RNA) where: Base-Base interactions energy: -973.543 where: short stacking energy: -439.343 Base-Backbone interact. energy: -0.171 local terms energy: -434.959324 where: bonds (distance) C4'-P energy: -71.384 bonds (distance) P-C4' energy: -78.471 flat angles C4'-P-C4' energy: -92.962 flat angles P-C4'-P energy: -61.023 tors. eta vs tors. theta energy: -131.120 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -1383.709083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.709083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.397273 (E_RNA) where: Base-Base interactions energy: -947.765 where: short stacking energy: -415.557 Base-Backbone interact. energy: 0.567 local terms energy: -438.199016 where: bonds (distance) C4'-P energy: -76.066 bonds (distance) P-C4' energy: -73.338 flat angles C4'-P-C4' energy: -92.288 flat angles P-C4'-P energy: -64.558 tors. eta vs tors. theta energy: -131.949 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -1295.363171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.363171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.261550 (E_RNA) where: Base-Base interactions energy: -886.346 where: short stacking energy: -404.312 Base-Backbone interact. energy: -0.851 local terms energy: -409.064876 where: bonds (distance) C4'-P energy: -73.741 bonds (distance) P-C4' energy: -73.521 flat angles C4'-P-C4' energy: -85.688 flat angles P-C4'-P energy: -59.912 tors. eta vs tors. theta energy: -116.202 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -1281.000254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.000254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.537183 (E_RNA) where: Base-Base interactions energy: -879.546 where: short stacking energy: -395.375 Base-Backbone interact. energy: -0.280 local terms energy: -401.710568 where: bonds (distance) C4'-P energy: -70.368 bonds (distance) P-C4' energy: -64.782 flat angles C4'-P-C4' energy: -85.044 flat angles P-C4'-P energy: -62.873 tors. eta vs tors. theta energy: -118.643 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -1182.166074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.166074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.458291 (E_RNA) where: Base-Base interactions energy: -839.472 where: short stacking energy: -352.503 Base-Backbone interact. energy: -0.244 local terms energy: -343.742665 where: bonds (distance) C4'-P energy: -59.742 bonds (distance) P-C4' energy: -71.464 flat angles C4'-P-C4' energy: -71.788 flat angles P-C4'-P energy: -45.872 tors. eta vs tors. theta energy: -94.877 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -1164.955462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.955462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.390241 (E_RNA) where: Base-Base interactions energy: -795.684 where: short stacking energy: -330.048 Base-Backbone interact. energy: -2.775 local terms energy: -366.930856 where: bonds (distance) C4'-P energy: -84.225 bonds (distance) P-C4' energy: -76.349 flat angles C4'-P-C4' energy: -71.950 flat angles P-C4'-P energy: -36.871 tors. eta vs tors. theta energy: -97.536 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -1116.486183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.486183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.380210 (E_RNA) where: Base-Base interactions energy: -769.292 where: short stacking energy: -318.688 Base-Backbone interact. energy: -0.002 local terms energy: -348.086185 where: bonds (distance) C4'-P energy: -61.664 bonds (distance) P-C4' energy: -68.132 flat angles C4'-P-C4' energy: -79.748 flat angles P-C4'-P energy: -51.128 tors. eta vs tors. theta energy: -87.414 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -1091.190362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.190362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.039503 (E_RNA) where: Base-Base interactions energy: -742.684 where: short stacking energy: -309.905 Base-Backbone interact. energy: -0.840 local terms energy: -348.514820 where: bonds (distance) C4'-P energy: -63.763 bonds (distance) P-C4' energy: -65.153 flat angles C4'-P-C4' energy: -81.779 flat angles P-C4'-P energy: -50.754 tors. eta vs tors. theta energy: -87.065 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -1039.841022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.841022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.133337 (E_RNA) where: Base-Base interactions energy: -751.221 where: short stacking energy: -332.132 Base-Backbone interact. energy: -2.516 local terms energy: -287.395561 where: bonds (distance) C4'-P energy: -50.057 bonds (distance) P-C4' energy: -37.854 flat angles C4'-P-C4' energy: -71.788 flat angles P-C4'-P energy: -43.056 tors. eta vs tors. theta energy: -84.640 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -1016.357701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.357701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.712899 (E_RNA) where: Base-Base interactions energy: -702.187 where: short stacking energy: -294.901 Base-Backbone interact. energy: -1.460 local terms energy: -314.065807 where: bonds (distance) C4'-P energy: -64.775 bonds (distance) P-C4' energy: -66.602 flat angles C4'-P-C4' energy: -59.850 flat angles P-C4'-P energy: -43.085 tors. eta vs tors. theta energy: -79.754 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1405.557961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.557961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.216518 (E_RNA) where: Base-Base interactions energy: -970.366 where: short stacking energy: -430.647 Base-Backbone interact. energy: -1.685 local terms energy: -434.165519 where: bonds (distance) C4'-P energy: -73.649 bonds (distance) P-C4' energy: -78.281 flat angles C4'-P-C4' energy: -85.416 flat angles P-C4'-P energy: -63.763 tors. eta vs tors. theta energy: -133.057 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -1372.963039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.963039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.647592 (E_RNA) where: Base-Base interactions energy: -963.139 where: short stacking energy: -421.193 Base-Backbone interact. energy: -1.088 local terms energy: -409.421089 where: bonds (distance) C4'-P energy: -63.310 bonds (distance) P-C4' energy: -75.485 flat angles C4'-P-C4' energy: -86.108 flat angles P-C4'-P energy: -51.854 tors. eta vs tors. theta energy: -132.664 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -1291.246594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.246594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.084102 (E_RNA) where: Base-Base interactions energy: -891.548 where: short stacking energy: -411.604 Base-Backbone interact. energy: 0.426 local terms energy: -400.962295 where: bonds (distance) C4'-P energy: -65.911 bonds (distance) P-C4' energy: -76.656 flat angles C4'-P-C4' energy: -79.459 flat angles P-C4'-P energy: -57.577 tors. eta vs tors. theta energy: -121.359 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -1237.359836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.359836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.150217 (E_RNA) where: Base-Base interactions energy: -859.301 where: short stacking energy: -387.237 Base-Backbone interact. energy: -0.370 local terms energy: -378.479442 where: bonds (distance) C4'-P energy: -63.117 bonds (distance) P-C4' energy: -57.940 flat angles C4'-P-C4' energy: -86.911 flat angles P-C4'-P energy: -53.821 tors. eta vs tors. theta energy: -116.690 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -1219.069369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.069369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.018533 (E_RNA) where: Base-Base interactions energy: -839.377 where: short stacking energy: -351.042 Base-Backbone interact. energy: -1.338 local terms energy: -379.304143 where: bonds (distance) C4'-P energy: -68.533 bonds (distance) P-C4' energy: -74.430 flat angles C4'-P-C4' energy: -79.542 flat angles P-C4'-P energy: -60.871 tors. eta vs tors. theta energy: -95.928 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -1179.949399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.949399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.443457 (E_RNA) where: Base-Base interactions energy: -828.071 where: short stacking energy: -353.819 Base-Backbone interact. energy: -0.573 local terms energy: -351.800136 where: bonds (distance) C4'-P energy: -76.266 bonds (distance) P-C4' energy: -57.855 flat angles C4'-P-C4' energy: -74.222 flat angles P-C4'-P energy: -46.867 tors. eta vs tors. theta energy: -96.590 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -1118.005712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.005712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.663234 (E_RNA) where: Base-Base interactions energy: -784.896 where: short stacking energy: -325.879 Base-Backbone interact. energy: 1.089 local terms energy: -334.856343 where: bonds (distance) C4'-P energy: -50.179 bonds (distance) P-C4' energy: -71.610 flat angles C4'-P-C4' energy: -73.610 flat angles P-C4'-P energy: -41.167 tors. eta vs tors. theta energy: -98.291 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -1042.562025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.562025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.567381 (E_RNA) where: Base-Base interactions energy: -734.003 where: short stacking energy: -295.646 Base-Backbone interact. energy: 1.053 local terms energy: -310.616807 where: bonds (distance) C4'-P energy: -55.976 bonds (distance) P-C4' energy: -70.426 flat angles C4'-P-C4' energy: -72.594 flat angles P-C4'-P energy: -43.497 tors. eta vs tors. theta energy: -68.124 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -1065.033729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.033729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.607244 (E_RNA) where: Base-Base interactions energy: -732.854 where: short stacking energy: -300.275 Base-Backbone interact. energy: 0.103 local terms energy: -332.856618 where: bonds (distance) C4'-P energy: -64.470 bonds (distance) P-C4' energy: -60.835 flat angles C4'-P-C4' energy: -77.331 flat angles P-C4'-P energy: -48.112 tors. eta vs tors. theta energy: -82.109 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -1022.072756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.072756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.051885 (E_RNA) where: Base-Base interactions energy: -711.852 where: short stacking energy: -287.808 Base-Backbone interact. energy: 1.013 local terms energy: -312.213294 where: bonds (distance) C4'-P energy: -69.201 bonds (distance) P-C4' energy: -51.805 flat angles C4'-P-C4' energy: -65.192 flat angles P-C4'-P energy: -48.969 tors. eta vs tors. theta energy: -77.046 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1428.932103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.932103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.442794 (E_RNA) where: Base-Base interactions energy: -977.126 where: short stacking energy: -431.533 Base-Backbone interact. energy: -3.124 local terms energy: -450.192747 where: bonds (distance) C4'-P energy: -71.943 bonds (distance) P-C4' energy: -80.017 flat angles C4'-P-C4' energy: -92.325 flat angles P-C4'-P energy: -71.010 tors. eta vs tors. theta energy: -134.897 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -1360.136465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.136465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.986409 (E_RNA) where: Base-Base interactions energy: -931.964 where: short stacking energy: -418.703 Base-Backbone interact. energy: 3.963 local terms energy: -432.985761 where: bonds (distance) C4'-P energy: -74.798 bonds (distance) P-C4' energy: -77.208 flat angles C4'-P-C4' energy: -86.707 flat angles P-C4'-P energy: -63.662 tors. eta vs tors. theta energy: -130.611 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -1296.676821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.676821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.154717 (E_RNA) where: Base-Base interactions energy: -883.545 where: short stacking energy: -386.176 Base-Backbone interact. energy: -0.013 local terms energy: -414.597119 where: bonds (distance) C4'-P energy: -81.012 bonds (distance) P-C4' energy: -76.184 flat angles C4'-P-C4' energy: -86.364 flat angles P-C4'-P energy: -59.261 tors. eta vs tors. theta energy: -111.776 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -1213.377211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.377211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.217611 (E_RNA) where: Base-Base interactions energy: -842.928 where: short stacking energy: -365.118 Base-Backbone interact. energy: -0.145 local terms energy: -371.144670 where: bonds (distance) C4'-P energy: -64.577 bonds (distance) P-C4' energy: -80.990 flat angles C4'-P-C4' energy: -77.570 flat angles P-C4'-P energy: -44.188 tors. eta vs tors. theta energy: -103.820 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -1223.398336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.398336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.365775 (E_RNA) where: Base-Base interactions energy: -842.694 where: short stacking energy: -372.695 Base-Backbone interact. energy: -1.681 local terms energy: -379.990731 where: bonds (distance) C4'-P energy: -75.331 bonds (distance) P-C4' energy: -67.963 flat angles C4'-P-C4' energy: -86.059 flat angles P-C4'-P energy: -49.442 tors. eta vs tors. theta energy: -101.196 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -1182.722951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.722951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.100856 (E_RNA) where: Base-Base interactions energy: -802.328 where: short stacking energy: -353.374 Base-Backbone interact. energy: 1.501 local terms energy: -383.273275 where: bonds (distance) C4'-P energy: -74.667 bonds (distance) P-C4' energy: -65.385 flat angles C4'-P-C4' energy: -80.653 flat angles P-C4'-P energy: -57.964 tors. eta vs tors. theta energy: -104.604 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -1150.700694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.700694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.662955 (E_RNA) where: Base-Base interactions energy: -790.164 where: short stacking energy: -334.643 Base-Backbone interact. energy: -1.484 local terms energy: -360.014954 where: bonds (distance) C4'-P energy: -76.769 bonds (distance) P-C4' energy: -71.650 flat angles C4'-P-C4' energy: -74.999 flat angles P-C4'-P energy: -43.286 tors. eta vs tors. theta energy: -93.311 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -1074.404639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.404639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.962941 (E_RNA) where: Base-Base interactions energy: -751.034 where: short stacking energy: -311.409 Base-Backbone interact. energy: -0.018 local terms energy: -324.911627 where: bonds (distance) C4'-P energy: -39.657 bonds (distance) P-C4' energy: -84.875 flat angles C4'-P-C4' energy: -70.188 flat angles P-C4'-P energy: -43.913 tors. eta vs tors. theta energy: -86.280 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -1051.294261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.294261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.476592 (E_RNA) where: Base-Base interactions energy: -730.996 where: short stacking energy: -292.247 Base-Backbone interact. energy: -0.200 local terms energy: -321.280697 where: bonds (distance) C4'-P energy: -52.689 bonds (distance) P-C4' energy: -62.950 flat angles C4'-P-C4' energy: -69.613 flat angles P-C4'-P energy: -48.863 tors. eta vs tors. theta energy: -87.166 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -1013.941621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.941621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.284542 (E_RNA) where: Base-Base interactions energy: -705.240 where: short stacking energy: -288.320 Base-Backbone interact. energy: -0.442 local terms energy: -309.602325 where: bonds (distance) C4'-P energy: -57.024 bonds (distance) P-C4' energy: -65.810 flat angles C4'-P-C4' energy: -62.906 flat angles P-C4'-P energy: -46.616 tors. eta vs tors. theta energy: -77.246 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1410.696504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.696504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.188720 (E_RNA) where: Base-Base interactions energy: -982.595 where: short stacking energy: -435.210 Base-Backbone interact. energy: -1.134 local terms energy: -428.460520 where: bonds (distance) C4'-P energy: -71.401 bonds (distance) P-C4' energy: -79.289 flat angles C4'-P-C4' energy: -89.540 flat angles P-C4'-P energy: -59.631 tors. eta vs tors. theta energy: -128.600 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -1378.815782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.815782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.237114 (E_RNA) where: Base-Base interactions energy: -954.033 where: short stacking energy: -406.892 Base-Backbone interact. energy: 0.177 local terms energy: -425.380837 where: bonds (distance) C4'-P energy: -72.125 bonds (distance) P-C4' energy: -79.009 flat angles C4'-P-C4' energy: -87.769 flat angles P-C4'-P energy: -65.906 tors. eta vs tors. theta energy: -120.570 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -1294.101811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.101811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.620598 (E_RNA) where: Base-Base interactions energy: -877.359 where: short stacking energy: -390.395 Base-Backbone interact. energy: 0.039 local terms energy: -418.300284 where: bonds (distance) C4'-P energy: -74.690 bonds (distance) P-C4' energy: -82.472 flat angles C4'-P-C4' energy: -86.682 flat angles P-C4'-P energy: -60.700 tors. eta vs tors. theta energy: -113.756 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -1244.973031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.973031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.854517 (E_RNA) where: Base-Base interactions energy: -844.738 where: short stacking energy: -374.482 Base-Backbone interact. energy: -0.518 local terms energy: -400.598774 where: bonds (distance) C4'-P energy: -72.070 bonds (distance) P-C4' energy: -79.716 flat angles C4'-P-C4' energy: -79.356 flat angles P-C4'-P energy: -63.397 tors. eta vs tors. theta energy: -106.060 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -1210.962789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.962789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.812123 (E_RNA) where: Base-Base interactions energy: -829.594 where: short stacking energy: -338.053 Base-Backbone interact. energy: -1.642 local terms energy: -380.575874 where: bonds (distance) C4'-P energy: -64.995 bonds (distance) P-C4' energy: -72.389 flat angles C4'-P-C4' energy: -87.996 flat angles P-C4'-P energy: -56.219 tors. eta vs tors. theta energy: -98.977 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -1180.453833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.453833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.120020 (E_RNA) where: Base-Base interactions energy: -803.926 where: short stacking energy: -349.672 Base-Backbone interact. energy: -1.290 local terms energy: -375.904133 where: bonds (distance) C4'-P energy: -62.568 bonds (distance) P-C4' energy: -63.719 flat angles C4'-P-C4' energy: -83.301 flat angles P-C4'-P energy: -60.051 tors. eta vs tors. theta energy: -106.265 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -1112.226596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.226596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.778240 (E_RNA) where: Base-Base interactions energy: -768.898 where: short stacking energy: -316.061 Base-Backbone interact. energy: -2.806 local terms energy: -341.073628 where: bonds (distance) C4'-P energy: -55.175 bonds (distance) P-C4' energy: -57.586 flat angles C4'-P-C4' energy: -76.290 flat angles P-C4'-P energy: -52.188 tors. eta vs tors. theta energy: -99.834 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -1100.990402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.990402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.132464 (E_RNA) where: Base-Base interactions energy: -760.882 where: short stacking energy: -319.308 Base-Backbone interact. energy: -0.667 local terms energy: -340.582916 where: bonds (distance) C4'-P energy: -56.367 bonds (distance) P-C4' energy: -66.755 flat angles C4'-P-C4' energy: -70.888 flat angles P-C4'-P energy: -49.446 tors. eta vs tors. theta energy: -97.127 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -1033.927628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.927628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.021010 (E_RNA) where: Base-Base interactions energy: -695.955 where: short stacking energy: -291.669 Base-Backbone interact. energy: -0.370 local terms energy: -339.695225 where: bonds (distance) C4'-P energy: -70.353 bonds (distance) P-C4' energy: -68.463 flat angles C4'-P-C4' energy: -76.136 flat angles P-C4'-P energy: -41.912 tors. eta vs tors. theta energy: -82.831 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -1006.412526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.412526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.625125 (E_RNA) where: Base-Base interactions energy: -713.446 where: short stacking energy: -292.175 Base-Backbone interact. energy: -1.324 local terms energy: -292.855353 where: bonds (distance) C4'-P energy: -58.209 bonds (distance) P-C4' energy: -50.308 flat angles C4'-P-C4' energy: -69.470 flat angles P-C4'-P energy: -44.606 tors. eta vs tors. theta energy: -70.262 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1420.341772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.341772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.722611 (E_RNA) where: Base-Base interactions energy: -992.020 where: short stacking energy: -448.479 Base-Backbone interact. energy: -1.689 local terms energy: -428.013481 where: bonds (distance) C4'-P energy: -69.747 bonds (distance) P-C4' energy: -75.772 flat angles C4'-P-C4' energy: -88.530 flat angles P-C4'-P energy: -63.758 tors. eta vs tors. theta energy: -130.206 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -1389.582601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.582601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.972549 (E_RNA) where: Base-Base interactions energy: -967.220 where: short stacking energy: -413.458 Base-Backbone interact. energy: 1.067 local terms energy: -423.818779 where: bonds (distance) C4'-P energy: -74.144 bonds (distance) P-C4' energy: -79.061 flat angles C4'-P-C4' energy: -82.639 flat angles P-C4'-P energy: -61.967 tors. eta vs tors. theta energy: -126.008 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -1261.835219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.835219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.180932 (E_RNA) where: Base-Base interactions energy: -863.736 where: short stacking energy: -383.195 Base-Backbone interact. energy: -1.141 local terms energy: -397.303731 where: bonds (distance) C4'-P energy: -71.451 bonds (distance) P-C4' energy: -79.005 flat angles C4'-P-C4' energy: -87.505 flat angles P-C4'-P energy: -50.962 tors. eta vs tors. theta energy: -108.381 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -1222.039501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.039501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.874597 (E_RNA) where: Base-Base interactions energy: -828.459 where: short stacking energy: -362.984 Base-Backbone interact. energy: -0.826 local terms energy: -393.589513 where: bonds (distance) C4'-P energy: -79.591 bonds (distance) P-C4' energy: -67.985 flat angles C4'-P-C4' energy: -82.392 flat angles P-C4'-P energy: -59.887 tors. eta vs tors. theta energy: -103.735 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -1236.436371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.436371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.782952 (E_RNA) where: Base-Base interactions energy: -843.149 where: short stacking energy: -361.247 Base-Backbone interact. energy: -2.203 local terms energy: -391.430706 where: bonds (distance) C4'-P energy: -71.557 bonds (distance) P-C4' energy: -69.628 flat angles C4'-P-C4' energy: -83.051 flat angles P-C4'-P energy: -64.476 tors. eta vs tors. theta energy: -102.718 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -1184.510678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.510678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.830765 (E_RNA) where: Base-Base interactions energy: -811.292 where: short stacking energy: -366.518 Base-Backbone interact. energy: -1.547 local terms energy: -372.992021 where: bonds (distance) C4'-P energy: -57.797 bonds (distance) P-C4' energy: -75.218 flat angles C4'-P-C4' energy: -73.231 flat angles P-C4'-P energy: -55.063 tors. eta vs tors. theta energy: -111.682 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -1111.842944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.842944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.716127 (E_RNA) where: Base-Base interactions energy: -771.576 where: short stacking energy: -326.982 Base-Backbone interact. energy: -1.133 local terms energy: -341.006525 where: bonds (distance) C4'-P energy: -65.039 bonds (distance) P-C4' energy: -58.375 flat angles C4'-P-C4' energy: -77.551 flat angles P-C4'-P energy: -54.820 tors. eta vs tors. theta energy: -85.220 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -1084.074232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.074232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.951852 (E_RNA) where: Base-Base interactions energy: -729.357 where: short stacking energy: -310.627 Base-Backbone interact. energy: 1.042 local terms energy: -358.636771 where: bonds (distance) C4'-P energy: -50.943 bonds (distance) P-C4' energy: -77.395 flat angles C4'-P-C4' energy: -75.458 flat angles P-C4'-P energy: -52.723 tors. eta vs tors. theta energy: -102.117 Dist. restrs. and SS energy: 2.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -1039.048080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.048080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.618853 (E_RNA) where: Base-Base interactions energy: -748.749 where: short stacking energy: -310.959 Base-Backbone interact. energy: -0.360 local terms energy: -290.510330 where: bonds (distance) C4'-P energy: -56.632 bonds (distance) P-C4' energy: -56.526 flat angles C4'-P-C4' energy: -64.778 flat angles P-C4'-P energy: -31.872 tors. eta vs tors. theta energy: -80.702 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -1058.526509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.526509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.220444 (E_RNA) where: Base-Base interactions energy: -713.703 where: short stacking energy: -300.242 Base-Backbone interact. energy: -1.509 local terms energy: -344.008104 where: bonds (distance) C4'-P energy: -64.708 bonds (distance) P-C4' energy: -68.271 flat angles C4'-P-C4' energy: -80.515 flat angles P-C4'-P energy: -44.852 tors. eta vs tors. theta energy: -85.662 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -1427.022676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.022676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.893951 (E_RNA) where: Base-Base interactions energy: -995.197 where: short stacking energy: -443.599 Base-Backbone interact. energy: -0.922 local terms energy: -431.774969 where: bonds (distance) C4'-P energy: -74.751 bonds (distance) P-C4' energy: -77.422 flat angles C4'-P-C4' energy: -83.792 flat angles P-C4'-P energy: -67.820 tors. eta vs tors. theta energy: -127.990 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -1365.599662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.599662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.951045 (E_RNA) where: Base-Base interactions energy: -954.301 where: short stacking energy: -415.826 Base-Backbone interact. energy: -1.623 local terms energy: -410.027821 where: bonds (distance) C4'-P energy: -66.998 bonds (distance) P-C4' energy: -71.745 flat angles C4'-P-C4' energy: -86.548 flat angles P-C4'-P energy: -58.846 tors. eta vs tors. theta energy: -125.891 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -1262.470914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.470914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.789713 (E_RNA) where: Base-Base interactions energy: -867.032 where: short stacking energy: -385.813 Base-Backbone interact. energy: -0.099 local terms energy: -395.659269 where: bonds (distance) C4'-P energy: -72.187 bonds (distance) P-C4' energy: -73.689 flat angles C4'-P-C4' energy: -81.089 flat angles P-C4'-P energy: -54.892 tors. eta vs tors. theta energy: -113.801 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -1256.205805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.205805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.108215 (E_RNA) where: Base-Base interactions energy: -853.169 where: short stacking energy: -384.855 Base-Backbone interact. energy: -0.338 local terms energy: -403.600602 where: bonds (distance) C4'-P energy: -74.906 bonds (distance) P-C4' energy: -70.833 flat angles C4'-P-C4' energy: -92.129 flat angles P-C4'-P energy: -49.855 tors. eta vs tors. theta energy: -115.879 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -1181.970123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.970123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.762981 (E_RNA) where: Base-Base interactions energy: -823.670 where: short stacking energy: -362.335 Base-Backbone interact. energy: -0.123 local terms energy: -358.969931 where: bonds (distance) C4'-P energy: -65.581 bonds (distance) P-C4' energy: -80.280 flat angles C4'-P-C4' energy: -70.669 flat angles P-C4'-P energy: -46.555 tors. eta vs tors. theta energy: -95.885 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -1159.680124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.680124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.399799 (E_RNA) where: Base-Base interactions energy: -817.816 where: short stacking energy: -329.368 Base-Backbone interact. energy: -1.043 local terms energy: -341.541033 where: bonds (distance) C4'-P energy: -65.799 bonds (distance) P-C4' energy: -67.498 flat angles C4'-P-C4' energy: -71.910 flat angles P-C4'-P energy: -54.120 tors. eta vs tors. theta energy: -82.214 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -1113.244880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.244880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.816460 (E_RNA) where: Base-Base interactions energy: -752.459 where: short stacking energy: -318.855 Base-Backbone interact. energy: 1.111 local terms energy: -362.468296 where: bonds (distance) C4'-P energy: -55.880 bonds (distance) P-C4' energy: -77.035 flat angles C4'-P-C4' energy: -78.569 flat angles P-C4'-P energy: -52.728 tors. eta vs tors. theta energy: -98.257 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -1110.518847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.518847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.926612 (E_RNA) where: Base-Base interactions energy: -774.059 where: short stacking energy: -320.303 Base-Backbone interact. energy: -1.400 local terms energy: -335.467125 where: bonds (distance) C4'-P energy: -67.817 bonds (distance) P-C4' energy: -56.207 flat angles C4'-P-C4' energy: -65.974 flat angles P-C4'-P energy: -51.984 tors. eta vs tors. theta energy: -93.485 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -1056.424363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.424363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.609161 (E_RNA) where: Base-Base interactions energy: -746.018 where: short stacking energy: -309.528 Base-Backbone interact. energy: 0.170 local terms energy: -311.761163 where: bonds (distance) C4'-P energy: -63.950 bonds (distance) P-C4' energy: -59.159 flat angles C4'-P-C4' energy: -63.018 flat angles P-C4'-P energy: -41.510 tors. eta vs tors. theta energy: -84.123 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -1023.633218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.633218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.520248 (E_RNA) where: Base-Base interactions energy: -726.760 where: short stacking energy: -283.460 Base-Backbone interact. energy: 1.860 local terms energy: -299.619911 where: bonds (distance) C4'-P energy: -52.629 bonds (distance) P-C4' energy: -71.171 flat angles C4'-P-C4' energy: -70.342 flat angles P-C4'-P energy: -35.256 tors. eta vs tors. theta energy: -70.222 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1406.399645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.399645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.470169 (E_RNA) where: Base-Base interactions energy: -986.630 where: short stacking energy: -448.701 Base-Backbone interact. energy: -0.144 local terms energy: -420.695678 where: bonds (distance) C4'-P energy: -68.596 bonds (distance) P-C4' energy: -75.303 flat angles C4'-P-C4' energy: -86.393 flat angles P-C4'-P energy: -57.907 tors. eta vs tors. theta energy: -132.497 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -1395.959723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.959723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.160437 (E_RNA) where: Base-Base interactions energy: -974.274 where: short stacking energy: -422.235 Base-Backbone interact. energy: -1.443 local terms energy: -421.443551 where: bonds (distance) C4'-P energy: -69.013 bonds (distance) P-C4' energy: -78.809 flat angles C4'-P-C4' energy: -79.604 flat angles P-C4'-P energy: -67.031 tors. eta vs tors. theta energy: -126.987 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -1270.349286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.349286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.221951 (E_RNA) where: Base-Base interactions energy: -870.813 where: short stacking energy: -408.499 Base-Backbone interact. energy: -0.382 local terms energy: -400.026656 where: bonds (distance) C4'-P energy: -73.580 bonds (distance) P-C4' energy: -76.316 flat angles C4'-P-C4' energy: -74.672 flat angles P-C4'-P energy: -54.079 tors. eta vs tors. theta energy: -121.381 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -1221.907931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.907931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.749459 (E_RNA) where: Base-Base interactions energy: -841.287 where: short stacking energy: -368.214 Base-Backbone interact. energy: -1.569 local terms energy: -379.893892 where: bonds (distance) C4'-P energy: -81.044 bonds (distance) P-C4' energy: -73.178 flat angles C4'-P-C4' energy: -78.551 flat angles P-C4'-P energy: -48.818 tors. eta vs tors. theta energy: -98.304 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -1182.013717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.013717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.424838 (E_RNA) where: Base-Base interactions energy: -831.428 where: short stacking energy: -357.608 Base-Backbone interact. energy: -1.438 local terms energy: -349.558874 where: bonds (distance) C4'-P energy: -53.105 bonds (distance) P-C4' energy: -55.064 flat angles C4'-P-C4' energy: -86.493 flat angles P-C4'-P energy: -57.005 tors. eta vs tors. theta energy: -97.893 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -1185.931375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.931375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.841135 (E_RNA) where: Base-Base interactions energy: -820.457 where: short stacking energy: -343.569 Base-Backbone interact. energy: -0.469 local terms energy: -365.914810 where: bonds (distance) C4'-P energy: -57.665 bonds (distance) P-C4' energy: -65.196 flat angles C4'-P-C4' energy: -81.060 flat angles P-C4'-P energy: -60.095 tors. eta vs tors. theta energy: -101.898 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -1138.202185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.202185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.793448 (E_RNA) where: Base-Base interactions energy: -778.872 where: short stacking energy: -356.686 Base-Backbone interact. energy: 0.143 local terms energy: -360.064813 where: bonds (distance) C4'-P energy: -73.076 bonds (distance) P-C4' energy: -63.462 flat angles C4'-P-C4' energy: -68.920 flat angles P-C4'-P energy: -54.376 tors. eta vs tors. theta energy: -100.231 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -1078.550247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.550247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.324976 (E_RNA) where: Base-Base interactions energy: -752.720 where: short stacking energy: -296.939 Base-Backbone interact. energy: -0.273 local terms energy: -326.332207 where: bonds (distance) C4'-P energy: -65.629 bonds (distance) P-C4' energy: -53.684 flat angles C4'-P-C4' energy: -75.795 flat angles P-C4'-P energy: -44.360 tors. eta vs tors. theta energy: -86.865 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -1075.084026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.084026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.277281 (E_RNA) where: Base-Base interactions energy: -744.999 where: short stacking energy: -310.086 Base-Backbone interact. energy: -2.057 local terms energy: -329.221660 where: bonds (distance) C4'-P energy: -61.599 bonds (distance) P-C4' energy: -74.817 flat angles C4'-P-C4' energy: -69.195 flat angles P-C4'-P energy: -37.223 tors. eta vs tors. theta energy: -86.388 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -1034.569371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.569371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.293917 (E_RNA) where: Base-Base interactions energy: -733.475 where: short stacking energy: -305.095 Base-Backbone interact. energy: -0.487 local terms energy: -301.331286 where: bonds (distance) C4'-P energy: -61.066 bonds (distance) P-C4' energy: -43.444 flat angles C4'-P-C4' energy: -72.559 flat angles P-C4'-P energy: -40.465 tors. eta vs tors. theta energy: -83.798 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1413.503425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.503425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.986248 (E_RNA) where: Base-Base interactions energy: -971.783 where: short stacking energy: -434.081 Base-Backbone interact. energy: 2.878 local terms energy: -445.081345 where: bonds (distance) C4'-P energy: -78.022 bonds (distance) P-C4' energy: -79.206 flat angles C4'-P-C4' energy: -91.242 flat angles P-C4'-P energy: -61.575 tors. eta vs tors. theta energy: -135.036 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -1383.862278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.862278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.653498 (E_RNA) where: Base-Base interactions energy: -963.715 where: short stacking energy: -430.043 Base-Backbone interact. energy: -1.292 local terms energy: -419.646346 where: bonds (distance) C4'-P energy: -66.534 bonds (distance) P-C4' energy: -81.968 flat angles C4'-P-C4' energy: -84.306 flat angles P-C4'-P energy: -58.830 tors. eta vs tors. theta energy: -128.009 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -1298.514792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.514792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.415104 (E_RNA) where: Base-Base interactions energy: -903.619 where: short stacking energy: -396.103 Base-Backbone interact. energy: -0.576 local terms energy: -396.220235 where: bonds (distance) C4'-P energy: -68.554 bonds (distance) P-C4' energy: -61.655 flat angles C4'-P-C4' energy: -87.131 flat angles P-C4'-P energy: -62.621 tors. eta vs tors. theta energy: -116.260 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -1253.863945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.863945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.693153 (E_RNA) where: Base-Base interactions energy: -885.392 where: short stacking energy: -384.536 Base-Backbone interact. energy: 2.218 local terms energy: -371.519165 where: bonds (distance) C4'-P energy: -61.502 bonds (distance) P-C4' energy: -65.265 flat angles C4'-P-C4' energy: -80.739 flat angles P-C4'-P energy: -58.002 tors. eta vs tors. theta energy: -106.011 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -1169.128667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.128667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.860130 (E_RNA) where: Base-Base interactions energy: -807.419 where: short stacking energy: -355.013 Base-Backbone interact. energy: -1.415 local terms energy: -361.025814 where: bonds (distance) C4'-P energy: -63.608 bonds (distance) P-C4' energy: -68.176 flat angles C4'-P-C4' energy: -84.513 flat angles P-C4'-P energy: -53.839 tors. eta vs tors. theta energy: -90.889 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -1154.213236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.213236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.033770 (E_RNA) where: Base-Base interactions energy: -784.161 where: short stacking energy: -344.736 Base-Backbone interact. energy: -0.730 local terms energy: -370.143275 where: bonds (distance) C4'-P energy: -65.956 bonds (distance) P-C4' energy: -65.693 flat angles C4'-P-C4' energy: -78.358 flat angles P-C4'-P energy: -60.818 tors. eta vs tors. theta energy: -99.319 Dist. restrs. and SS energy: 0.821 (S_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: 255 Temperature: 1.200000 Total energy: -1152.492356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.492356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.294791 (E_RNA) where: Base-Base interactions energy: -811.172 where: short stacking energy: -355.369 Base-Backbone interact. energy: -1.141 local terms energy: -340.981584 where: bonds (distance) C4'-P energy: -64.316 bonds (distance) P-C4' energy: -48.019 flat angles C4'-P-C4' energy: -77.647 flat angles P-C4'-P energy: -48.233 tors. eta vs tors. theta energy: -102.766 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -1081.972244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.972244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.247064 (E_RNA) where: Base-Base interactions energy: -742.551 where: short stacking energy: -299.463 Base-Backbone interact. energy: -1.098 local terms energy: -339.597223 where: bonds (distance) C4'-P energy: -67.401 bonds (distance) P-C4' energy: -70.358 flat angles C4'-P-C4' energy: -76.320 flat angles P-C4'-P energy: -42.010 tors. eta vs tors. theta energy: -83.508 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -1038.478126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.478126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.383664 (E_RNA) where: Base-Base interactions energy: -728.213 where: short stacking energy: -304.422 Base-Backbone interact. energy: 1.537 local terms energy: -312.708081 where: bonds (distance) C4'-P energy: -59.585 bonds (distance) P-C4' energy: -56.353 flat angles C4'-P-C4' energy: -65.115 flat angles P-C4'-P energy: -52.222 tors. eta vs tors. theta energy: -79.432 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -1022.621311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.621311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.031716 (E_RNA) where: Base-Base interactions energy: -713.569 where: short stacking energy: -296.508 Base-Backbone interact. energy: 0.663 local terms energy: -310.125263 where: bonds (distance) C4'-P energy: -56.624 bonds (distance) P-C4' energy: -58.806 flat angles C4'-P-C4' energy: -73.189 flat angles P-C4'-P energy: -46.178 tors. eta vs tors. theta energy: -75.328 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1427.207262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.207262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.012110 (E_RNA) where: Base-Base interactions energy: -980.414 where: short stacking energy: -429.189 Base-Backbone interact. energy: -2.341 local terms energy: -445.257674 where: bonds (distance) C4'-P energy: -82.072 bonds (distance) P-C4' energy: -73.668 flat angles C4'-P-C4' energy: -88.136 flat angles P-C4'-P energy: -65.309 tors. eta vs tors. theta energy: -136.072 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -1397.673080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.673080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.959418 (E_RNA) where: Base-Base interactions energy: -970.460 where: short stacking energy: -424.314 Base-Backbone interact. energy: -1.834 local terms energy: -426.665631 where: bonds (distance) C4'-P energy: -72.358 bonds (distance) P-C4' energy: -70.602 flat angles C4'-P-C4' energy: -94.570 flat angles P-C4'-P energy: -56.276 tors. eta vs tors. theta energy: -132.860 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -1261.859201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.859201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.572499 (E_RNA) where: Base-Base interactions energy: -865.516 where: short stacking energy: -384.257 Base-Backbone interact. energy: -0.507 local terms energy: -397.550264 where: bonds (distance) C4'-P energy: -69.927 bonds (distance) P-C4' energy: -71.678 flat angles C4'-P-C4' energy: -80.071 flat angles P-C4'-P energy: -60.834 tors. eta vs tors. theta energy: -115.040 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -1256.009786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.009786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.728087 (E_RNA) where: Base-Base interactions energy: -849.727 where: short stacking energy: -377.502 Base-Backbone interact. energy: -0.922 local terms energy: -406.078780 where: bonds (distance) C4'-P energy: -73.877 bonds (distance) P-C4' energy: -79.611 flat angles C4'-P-C4' energy: -87.566 flat angles P-C4'-P energy: -61.971 tors. eta vs tors. theta energy: -103.054 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -1180.533890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.533890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.433273 (E_RNA) where: Base-Base interactions energy: -828.631 where: short stacking energy: -359.382 Base-Backbone interact. energy: -1.194 local terms energy: -351.608074 where: bonds (distance) C4'-P energy: -60.910 bonds (distance) P-C4' energy: -68.223 flat angles C4'-P-C4' energy: -73.674 flat angles P-C4'-P energy: -50.048 tors. eta vs tors. theta energy: -98.754 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -1157.936974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.936974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.436907 (E_RNA) where: Base-Base interactions energy: -804.430 where: short stacking energy: -333.205 Base-Backbone interact. energy: -0.400 local terms energy: -354.606465 where: bonds (distance) C4'-P energy: -61.697 bonds (distance) P-C4' energy: -71.120 flat angles C4'-P-C4' energy: -87.178 flat angles P-C4'-P energy: -49.376 tors. eta vs tors. theta energy: -85.236 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -1144.475133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.475133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.403273 (E_RNA) where: Base-Base interactions energy: -794.334 where: short stacking energy: -331.924 Base-Backbone interact. energy: -2.035 local terms energy: -349.034402 where: bonds (distance) C4'-P energy: -73.203 bonds (distance) P-C4' energy: -67.045 flat angles C4'-P-C4' energy: -68.801 flat angles P-C4'-P energy: -50.511 tors. eta vs tors. theta energy: -89.475 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -1102.659584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.659584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.416006 (E_RNA) where: Base-Base interactions energy: -750.085 where: short stacking energy: -313.387 Base-Backbone interact. energy: -0.793 local terms energy: -352.537952 where: bonds (distance) C4'-P energy: -69.354 bonds (distance) P-C4' energy: -60.068 flat angles C4'-P-C4' energy: -85.077 flat angles P-C4'-P energy: -49.575 tors. eta vs tors. theta energy: -88.465 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -1031.526231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.526231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.307326 (E_RNA) where: Base-Base interactions energy: -724.711 where: short stacking energy: -301.155 Base-Backbone interact. energy: 0.683 local terms energy: -308.279369 where: bonds (distance) C4'-P energy: -57.555 bonds (distance) P-C4' energy: -50.912 flat angles C4'-P-C4' energy: -80.670 flat angles P-C4'-P energy: -44.845 tors. eta vs tors. theta energy: -74.297 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -1010.850440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.850440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.023413 (E_RNA) where: Base-Base interactions energy: -714.491 where: short stacking energy: -285.736 Base-Backbone interact. energy: -1.064 local terms energy: -296.468067 where: bonds (distance) C4'-P energy: -60.017 bonds (distance) P-C4' energy: -62.167 flat angles C4'-P-C4' energy: -58.735 flat angles P-C4'-P energy: -42.249 tors. eta vs tors. theta energy: -73.300 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1401.419735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.419735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.091260 (E_RNA) where: Base-Base interactions energy: -977.474 where: short stacking energy: -431.547 Base-Backbone interact. energy: -1.616 local terms energy: -423.001272 where: bonds (distance) C4'-P energy: -77.588 bonds (distance) P-C4' energy: -77.028 flat angles C4'-P-C4' energy: -86.147 flat angles P-C4'-P energy: -58.607 tors. eta vs tors. theta energy: -123.631 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -1388.205596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.205596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.776913 (E_RNA) where: Base-Base interactions energy: -955.136 where: short stacking energy: -423.038 Base-Backbone interact. energy: -1.883 local terms energy: -431.757402 where: bonds (distance) C4'-P energy: -75.840 bonds (distance) P-C4' energy: -81.031 flat angles C4'-P-C4' energy: -87.644 flat angles P-C4'-P energy: -62.181 tors. eta vs tors. theta energy: -125.062 Dist. restrs. and SS energy: 0.571 (S_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: 257 Temperature: 1.000000 Total energy: -1259.602434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.602434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.203521 (E_RNA) where: Base-Base interactions energy: -859.880 where: short stacking energy: -382.269 Base-Backbone interact. energy: -1.250 local terms energy: -399.073034 where: bonds (distance) C4'-P energy: -73.642 bonds (distance) P-C4' energy: -69.940 flat angles C4'-P-C4' energy: -84.443 flat angles P-C4'-P energy: -64.800 tors. eta vs tors. theta energy: -106.248 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -1236.953990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.953990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.801161 (E_RNA) where: Base-Base interactions energy: -854.902 where: short stacking energy: -378.357 Base-Backbone interact. energy: -0.155 local terms energy: -383.743762 where: bonds (distance) C4'-P energy: -66.421 bonds (distance) P-C4' energy: -71.289 flat angles C4'-P-C4' energy: -78.343 flat angles P-C4'-P energy: -56.950 tors. eta vs tors. theta energy: -110.741 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -1190.689274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.689274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.150437 (E_RNA) where: Base-Base interactions energy: -809.377 where: short stacking energy: -368.704 Base-Backbone interact. energy: -0.885 local terms energy: -381.887717 where: bonds (distance) C4'-P energy: -61.984 bonds (distance) P-C4' energy: -70.077 flat angles C4'-P-C4' energy: -80.332 flat angles P-C4'-P energy: -55.528 tors. eta vs tors. theta energy: -113.966 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -1162.652794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.652794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.081358 (E_RNA) where: Base-Base interactions energy: -799.570 where: short stacking energy: -339.666 Base-Backbone interact. energy: -0.358 local terms energy: -363.152726 where: bonds (distance) C4'-P energy: -51.886 bonds (distance) P-C4' energy: -73.376 flat angles C4'-P-C4' energy: -88.070 flat angles P-C4'-P energy: -48.915 tors. eta vs tors. theta energy: -100.906 Dist. restrs. and SS energy: 0.429 (S_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: 257 Temperature: 1.200000 Total energy: -1146.817642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.817642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.085742 (E_RNA) where: Base-Base interactions energy: -807.301 where: short stacking energy: -342.049 Base-Backbone interact. energy: -0.039 local terms energy: -339.745238 where: bonds (distance) C4'-P energy: -47.578 bonds (distance) P-C4' energy: -61.863 flat angles C4'-P-C4' energy: -76.919 flat angles P-C4'-P energy: -50.321 tors. eta vs tors. theta energy: -103.064 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -1078.725181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.725181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.534797 (E_RNA) where: Base-Base interactions energy: -755.267 where: short stacking energy: -312.455 Base-Backbone interact. energy: -1.198 local terms energy: -323.070476 where: bonds (distance) C4'-P energy: -58.256 bonds (distance) P-C4' energy: -66.310 flat angles C4'-P-C4' energy: -67.705 flat angles P-C4'-P energy: -49.017 tors. eta vs tors. theta energy: -81.782 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -1045.245774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.245774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.585472 (E_RNA) where: Base-Base interactions energy: -720.264 where: short stacking energy: -294.407 Base-Backbone interact. energy: -2.291 local terms energy: -326.030301 where: bonds (distance) C4'-P energy: -50.547 bonds (distance) P-C4' energy: -78.563 flat angles C4'-P-C4' energy: -79.354 flat angles P-C4'-P energy: -38.385 tors. eta vs tors. theta energy: -79.181 Dist. restrs. and SS energy: 3.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -1015.604120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.604120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.752345 (E_RNA) where: Base-Base interactions energy: -702.932 where: short stacking energy: -289.004 Base-Backbone interact. energy: 5.450 local terms energy: -320.269846 where: bonds (distance) C4'-P energy: -72.284 bonds (distance) P-C4' energy: -60.861 flat angles C4'-P-C4' energy: -75.149 flat angles P-C4'-P energy: -43.012 tors. eta vs tors. theta energy: -68.964 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1442.632154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.632154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.599553 (E_RNA) where: Base-Base interactions energy: -996.723 where: short stacking energy: -442.727 Base-Backbone interact. energy: -2.137 local terms energy: -444.739080 where: bonds (distance) C4'-P energy: -73.909 bonds (distance) P-C4' energy: -76.436 flat angles C4'-P-C4' energy: -92.917 flat angles P-C4'-P energy: -64.751 tors. eta vs tors. theta energy: -136.726 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -1381.752905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.752905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.414139 (E_RNA) where: Base-Base interactions energy: -966.341 where: short stacking energy: -414.348 Base-Backbone interact. energy: -1.265 local terms energy: -414.808773 where: bonds (distance) C4'-P energy: -67.180 bonds (distance) P-C4' energy: -72.131 flat angles C4'-P-C4' energy: -89.862 flat angles P-C4'-P energy: -63.146 tors. eta vs tors. theta energy: -122.489 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -1257.333620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.333620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.103395 (E_RNA) where: Base-Base interactions energy: -858.973 where: short stacking energy: -381.604 Base-Backbone interact. energy: -0.146 local terms energy: -398.983809 where: bonds (distance) C4'-P energy: -77.158 bonds (distance) P-C4' energy: -77.076 flat angles C4'-P-C4' energy: -84.070 flat angles P-C4'-P energy: -55.278 tors. eta vs tors. theta energy: -105.402 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -1219.756333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.756333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.241292 (E_RNA) where: Base-Base interactions energy: -836.594 where: short stacking energy: -386.426 Base-Backbone interact. energy: -0.291 local terms energy: -383.357213 where: bonds (distance) C4'-P energy: -76.141 bonds (distance) P-C4' energy: -61.803 flat angles C4'-P-C4' energy: -77.532 flat angles P-C4'-P energy: -63.401 tors. eta vs tors. theta energy: -104.480 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -1182.707007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.707007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.241425 (E_RNA) where: Base-Base interactions energy: -826.696 where: short stacking energy: -355.581 Base-Backbone interact. energy: 0.998 local terms energy: -357.543600 where: bonds (distance) C4'-P energy: -72.263 bonds (distance) P-C4' energy: -69.420 flat angles C4'-P-C4' energy: -79.055 flat angles P-C4'-P energy: -42.953 tors. eta vs tors. theta energy: -93.853 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -1149.752552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.752552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.522330 (E_RNA) where: Base-Base interactions energy: -796.432 where: short stacking energy: -352.613 Base-Backbone interact. energy: 0.485 local terms energy: -354.576066 where: bonds (distance) C4'-P energy: -58.791 bonds (distance) P-C4' energy: -61.519 flat angles C4'-P-C4' energy: -80.412 flat angles P-C4'-P energy: -61.052 tors. eta vs tors. theta energy: -92.803 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -1124.223680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.223680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.363541 (E_RNA) where: Base-Base interactions energy: -789.780 where: short stacking energy: -327.586 Base-Backbone interact. energy: -1.182 local terms energy: -334.400651 where: bonds (distance) C4'-P energy: -60.316 bonds (distance) P-C4' energy: -60.897 flat angles C4'-P-C4' energy: -69.853 flat angles P-C4'-P energy: -56.509 tors. eta vs tors. theta energy: -86.826 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -1077.519772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.519772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.502830 (E_RNA) where: Base-Base interactions energy: -728.179 where: short stacking energy: -308.557 Base-Backbone interact. energy: -0.488 local terms energy: -349.835378 where: bonds (distance) C4'-P energy: -69.967 bonds (distance) P-C4' energy: -63.285 flat angles C4'-P-C4' energy: -80.140 flat angles P-C4'-P energy: -51.305 tors. eta vs tors. theta energy: -85.139 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -1063.634530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.634530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.323965 (E_RNA) where: Base-Base interactions energy: -741.783 where: short stacking energy: -303.613 Base-Backbone interact. energy: -2.002 local terms energy: -321.539753 where: bonds (distance) C4'-P energy: -65.047 bonds (distance) P-C4' energy: -63.578 flat angles C4'-P-C4' energy: -65.806 flat angles P-C4'-P energy: -52.533 tors. eta vs tors. theta energy: -74.577 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -1025.194911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.194911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.073215 (E_RNA) where: Base-Base interactions energy: -734.533 where: short stacking energy: -296.037 Base-Backbone interact. energy: -0.790 local terms energy: -290.749532 where: bonds (distance) C4'-P energy: -63.495 bonds (distance) P-C4' energy: -39.392 flat angles C4'-P-C4' energy: -67.048 flat angles P-C4'-P energy: -45.997 tors. eta vs tors. theta energy: -74.818 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1424.394834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.394834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.869572 (E_RNA) where: Base-Base interactions energy: -981.956 where: short stacking energy: -441.007 Base-Backbone interact. energy: -0.914 local terms energy: -442.999075 where: bonds (distance) C4'-P energy: -71.011 bonds (distance) P-C4' energy: -75.703 flat angles C4'-P-C4' energy: -95.780 flat angles P-C4'-P energy: -66.855 tors. eta vs tors. theta energy: -133.651 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -1373.205746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.205746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.261725 (E_RNA) where: Base-Base interactions energy: -944.760 where: short stacking energy: -405.814 Base-Backbone interact. energy: -1.156 local terms energy: -428.345458 where: bonds (distance) C4'-P energy: -81.359 bonds (distance) P-C4' energy: -71.604 flat angles C4'-P-C4' energy: -87.873 flat angles P-C4'-P energy: -60.076 tors. eta vs tors. theta energy: -127.435 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -1251.539144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.539144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.196319 (E_RNA) where: Base-Base interactions energy: -863.219 where: short stacking energy: -375.053 Base-Backbone interact. energy: -1.025 local terms energy: -387.952088 where: bonds (distance) C4'-P energy: -69.794 bonds (distance) P-C4' energy: -65.772 flat angles C4'-P-C4' energy: -85.066 flat angles P-C4'-P energy: -62.882 tors. eta vs tors. theta energy: -104.438 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -1245.847600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.847600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.487877 (E_RNA) where: Base-Base interactions energy: -870.321 where: short stacking energy: -397.652 Base-Backbone interact. energy: -0.431 local terms energy: -375.736297 where: bonds (distance) C4'-P energy: -60.326 bonds (distance) P-C4' energy: -70.485 flat angles C4'-P-C4' energy: -79.556 flat angles P-C4'-P energy: -53.613 tors. eta vs tors. theta energy: -111.756 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -1180.600047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.600047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.823133 (E_RNA) where: Base-Base interactions energy: -817.893 where: short stacking energy: -346.752 Base-Backbone interact. energy: -0.594 local terms energy: -363.335376 where: bonds (distance) C4'-P energy: -52.690 bonds (distance) P-C4' energy: -68.888 flat angles C4'-P-C4' energy: -84.491 flat angles P-C4'-P energy: -56.162 tors. eta vs tors. theta energy: -101.104 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -1140.158905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.158905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.631821 (E_RNA) where: Base-Base interactions energy: -798.566 where: short stacking energy: -338.359 Base-Backbone interact. energy: 0.586 local terms energy: -343.651534 where: bonds (distance) C4'-P energy: -61.647 bonds (distance) P-C4' energy: -59.901 flat angles C4'-P-C4' energy: -78.585 flat angles P-C4'-P energy: -48.659 tors. eta vs tors. theta energy: -94.859 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -1112.966495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.966495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.379058 (E_RNA) where: Base-Base interactions energy: -769.818 where: short stacking energy: -342.778 Base-Backbone interact. energy: -0.724 local terms energy: -342.836383 where: bonds (distance) C4'-P energy: -66.575 bonds (distance) P-C4' energy: -64.959 flat angles C4'-P-C4' energy: -67.932 flat angles P-C4'-P energy: -47.553 tors. eta vs tors. theta energy: -95.817 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -1078.692767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.692767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.372446 (E_RNA) where: Base-Base interactions energy: -760.723 where: short stacking energy: -325.889 Base-Backbone interact. energy: 0.767 local terms energy: -319.416855 where: bonds (distance) C4'-P energy: -63.895 bonds (distance) P-C4' energy: -55.791 flat angles C4'-P-C4' energy: -70.594 flat angles P-C4'-P energy: -42.173 tors. eta vs tors. theta energy: -86.963 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -1051.845432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.845432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.194479 (E_RNA) where: Base-Base interactions energy: -730.339 where: short stacking energy: -297.274 Base-Backbone interact. energy: -0.832 local terms energy: -322.024004 where: bonds (distance) C4'-P energy: -54.733 bonds (distance) P-C4' energy: -64.840 flat angles C4'-P-C4' energy: -78.953 flat angles P-C4'-P energy: -53.967 tors. eta vs tors. theta energy: -69.531 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -990.778528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.778528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.277863 (E_RNA) where: Base-Base interactions energy: -705.130 where: short stacking energy: -272.125 Base-Backbone interact. energy: -1.207 local terms energy: -285.940660 where: bonds (distance) C4'-P energy: -54.392 bonds (distance) P-C4' energy: -58.051 flat angles C4'-P-C4' energy: -68.970 flat angles P-C4'-P energy: -44.301 tors. eta vs tors. theta energy: -60.227 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1410.060438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.060438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.721378 (E_RNA) where: Base-Base interactions energy: -978.471 where: short stacking energy: -432.910 Base-Backbone interact. energy: 0.016 local terms energy: -432.265700 where: bonds (distance) C4'-P energy: -77.520 bonds (distance) P-C4' energy: -69.818 flat angles C4'-P-C4' energy: -91.098 flat angles P-C4'-P energy: -58.577 tors. eta vs tors. theta energy: -135.252 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -1346.152374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.152374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.789212 (E_RNA) where: Base-Base interactions energy: -963.055 where: short stacking energy: -416.109 Base-Backbone interact. energy: 1.746 local terms energy: -385.480005 where: bonds (distance) C4'-P energy: -66.849 bonds (distance) P-C4' energy: -69.415 flat angles C4'-P-C4' energy: -87.240 flat angles P-C4'-P energy: -49.550 tors. eta vs tors. theta energy: -112.427 Dist. restrs. and SS energy: 0.637 (S_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: -1278.461517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.461517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.219413 (E_RNA) where: Base-Base interactions energy: -880.058 where: short stacking energy: -401.437 Base-Backbone interact. energy: -0.694 local terms energy: -398.467394 where: bonds (distance) C4'-P energy: -70.916 bonds (distance) P-C4' energy: -74.676 flat angles C4'-P-C4' energy: -86.485 flat angles P-C4'-P energy: -52.873 tors. eta vs tors. theta energy: -113.516 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -1243.643038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.643038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.253161 (E_RNA) where: Base-Base interactions energy: -849.822 where: short stacking energy: -368.339 Base-Backbone interact. energy: -2.075 local terms energy: -392.356385 where: bonds (distance) C4'-P energy: -79.606 bonds (distance) P-C4' energy: -77.177 flat angles C4'-P-C4' energy: -86.050 flat angles P-C4'-P energy: -46.110 tors. eta vs tors. theta energy: -103.414 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -1214.376490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.376490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.050578 (E_RNA) where: Base-Base interactions energy: -835.104 where: short stacking energy: -352.733 Base-Backbone interact. energy: 0.379 local terms energy: -380.325258 where: bonds (distance) C4'-P energy: -82.211 bonds (distance) P-C4' energy: -76.963 flat angles C4'-P-C4' energy: -76.006 flat angles P-C4'-P energy: -39.850 tors. eta vs tors. theta energy: -105.295 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -1142.431211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.431211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.564551 (E_RNA) where: Base-Base interactions energy: -789.481 where: short stacking energy: -338.517 Base-Backbone interact. energy: -1.648 local terms energy: -352.435662 where: bonds (distance) C4'-P energy: -69.017 bonds (distance) P-C4' energy: -71.557 flat angles C4'-P-C4' energy: -70.438 flat angles P-C4'-P energy: -49.943 tors. eta vs tors. theta energy: -91.482 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -1110.481609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.481609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.099444 (E_RNA) where: Base-Base interactions energy: -796.342 where: short stacking energy: -340.896 Base-Backbone interact. energy: -0.372 local terms energy: -314.385213 where: bonds (distance) C4'-P energy: -43.868 bonds (distance) P-C4' energy: -58.602 flat angles C4'-P-C4' energy: -77.614 flat angles P-C4'-P energy: -47.897 tors. eta vs tors. theta energy: -86.405 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -1051.946640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.946640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.069169 (E_RNA) where: Base-Base interactions energy: -722.257 where: short stacking energy: -306.566 Base-Backbone interact. energy: -1.354 local terms energy: -329.458395 where: bonds (distance) C4'-P energy: -64.869 bonds (distance) P-C4' energy: -65.480 flat angles C4'-P-C4' energy: -69.288 flat angles P-C4'-P energy: -51.147 tors. eta vs tors. theta energy: -78.674 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -1022.820265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.820265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.030683 (E_RNA) where: Base-Base interactions energy: -712.051 where: short stacking energy: -282.013 Base-Backbone interact. energy: -1.030 local terms energy: -310.950017 where: bonds (distance) C4'-P energy: -65.886 bonds (distance) P-C4' energy: -54.899 flat angles C4'-P-C4' energy: -71.339 flat angles P-C4'-P energy: -42.433 tors. eta vs tors. theta energy: -76.392 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -1039.734157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.734157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.101840 (E_RNA) where: Base-Base interactions energy: -723.876 where: short stacking energy: -285.276 Base-Backbone interact. energy: 0.072 local terms energy: -317.297768 where: bonds (distance) C4'-P energy: -59.241 bonds (distance) P-C4' energy: -55.830 flat angles C4'-P-C4' energy: -79.538 flat angles P-C4'-P energy: -48.352 tors. eta vs tors. theta energy: -74.338 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1388.836290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.836290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.711762 (E_RNA) where: Base-Base interactions energy: -962.505 where: short stacking energy: -424.450 Base-Backbone interact. energy: -2.474 local terms energy: -424.732652 where: bonds (distance) C4'-P energy: -74.783 bonds (distance) P-C4' energy: -77.009 flat angles C4'-P-C4' energy: -87.202 flat angles P-C4'-P energy: -60.778 tors. eta vs tors. theta energy: -124.961 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -1372.112887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.112887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.327755 (E_RNA) where: Base-Base interactions energy: -967.640 where: short stacking energy: -422.514 Base-Backbone interact. energy: -0.127 local terms energy: -404.559897 where: bonds (distance) C4'-P energy: -70.536 bonds (distance) P-C4' energy: -69.111 flat angles C4'-P-C4' energy: -86.744 flat angles P-C4'-P energy: -54.419 tors. eta vs tors. theta energy: -123.751 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -1293.297355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.297355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.201284 (E_RNA) where: Base-Base interactions energy: -892.465 where: short stacking energy: -416.082 Base-Backbone interact. energy: -0.607 local terms energy: -401.128767 where: bonds (distance) C4'-P energy: -63.813 bonds (distance) P-C4' energy: -73.776 flat angles C4'-P-C4' energy: -88.894 flat angles P-C4'-P energy: -53.113 tors. eta vs tors. theta energy: -121.533 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -1212.898689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.898689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.481498 (E_RNA) where: Base-Base interactions energy: -848.954 where: short stacking energy: -373.741 Base-Backbone interact. energy: 0.515 local terms energy: -365.043120 where: bonds (distance) C4'-P energy: -60.190 bonds (distance) P-C4' energy: -78.275 flat angles C4'-P-C4' energy: -79.565 flat angles P-C4'-P energy: -45.038 tors. eta vs tors. theta energy: -101.974 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -1175.255859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.255859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.918744 (E_RNA) where: Base-Base interactions energy: -822.753 where: short stacking energy: -359.565 Base-Backbone interact. energy: -0.937 local terms energy: -352.228022 where: bonds (distance) C4'-P energy: -59.346 bonds (distance) P-C4' energy: -77.160 flat angles C4'-P-C4' energy: -81.198 flat angles P-C4'-P energy: -34.556 tors. eta vs tors. theta energy: -99.968 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -1143.363009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.363009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.167878 (E_RNA) where: Base-Base interactions energy: -781.913 where: short stacking energy: -330.182 Base-Backbone interact. energy: -0.549 local terms energy: -361.706035 where: bonds (distance) C4'-P energy: -65.798 bonds (distance) P-C4' energy: -63.749 flat angles C4'-P-C4' energy: -85.459 flat angles P-C4'-P energy: -55.367 tors. eta vs tors. theta energy: -91.333 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -1112.187606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.187606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.187337 (E_RNA) where: Base-Base interactions energy: -759.903 where: short stacking energy: -312.092 Base-Backbone interact. energy: -0.021 local terms energy: -353.264087 where: bonds (distance) C4'-P energy: -71.524 bonds (distance) P-C4' energy: -66.445 flat angles C4'-P-C4' energy: -73.999 flat angles P-C4'-P energy: -58.617 tors. eta vs tors. theta energy: -82.679 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -1067.732384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.732384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.926750 (E_RNA) where: Base-Base interactions energy: -756.484 where: short stacking energy: -322.623 Base-Backbone interact. energy: -0.684 local terms energy: -311.758431 where: bonds (distance) C4'-P energy: -54.179 bonds (distance) P-C4' energy: -64.597 flat angles C4'-P-C4' energy: -69.585 flat angles P-C4'-P energy: -46.536 tors. eta vs tors. theta energy: -76.861 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -1056.283435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.283435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.566066 (E_RNA) where: Base-Base interactions energy: -732.951 where: short stacking energy: -320.228 Base-Backbone interact. energy: -0.010 local terms energy: -324.605264 where: bonds (distance) C4'-P energy: -66.960 bonds (distance) P-C4' energy: -54.699 flat angles C4'-P-C4' energy: -81.517 flat angles P-C4'-P energy: -43.239 tors. eta vs tors. theta energy: -78.190 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -1012.728592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.728592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.003824 (E_RNA) where: Base-Base interactions energy: -717.767 where: short stacking energy: -304.454 Base-Backbone interact. energy: -0.130 local terms energy: -296.106658 where: bonds (distance) C4'-P energy: -37.440 bonds (distance) P-C4' energy: -58.494 flat angles C4'-P-C4' energy: -73.636 flat angles P-C4'-P energy: -44.507 tors. eta vs tors. theta energy: -82.029 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1381.102131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.102131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.308858 (E_RNA) where: Base-Base interactions energy: -971.928 where: short stacking energy: -414.333 Base-Backbone interact. energy: 1.356 local terms energy: -410.737124 where: bonds (distance) C4'-P energy: -69.033 bonds (distance) P-C4' energy: -67.694 flat angles C4'-P-C4' energy: -81.343 flat angles P-C4'-P energy: -69.871 tors. eta vs tors. theta energy: -122.796 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -1401.480774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.480774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.944128 (E_RNA) where: Base-Base interactions energy: -964.715 where: short stacking energy: -420.855 Base-Backbone interact. energy: -1.006 local terms energy: -436.222544 where: bonds (distance) C4'-P energy: -68.309 bonds (distance) P-C4' energy: -80.059 flat angles C4'-P-C4' energy: -88.062 flat angles P-C4'-P energy: -65.945 tors. eta vs tors. theta energy: -133.847 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -1316.182486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.182486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.361609 (E_RNA) where: Base-Base interactions energy: -910.245 where: short stacking energy: -408.227 Base-Backbone interact. energy: -0.941 local terms energy: -405.175737 where: bonds (distance) C4'-P energy: -66.674 bonds (distance) P-C4' energy: -75.262 flat angles C4'-P-C4' energy: -91.178 flat angles P-C4'-P energy: -50.860 tors. eta vs tors. theta energy: -121.202 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -1211.428869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.428869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.195297 (E_RNA) where: Base-Base interactions energy: -849.673 where: short stacking energy: -371.271 Base-Backbone interact. energy: -0.644 local terms energy: -361.878140 where: bonds (distance) C4'-P energy: -68.541 bonds (distance) P-C4' energy: -61.852 flat angles C4'-P-C4' energy: -80.440 flat angles P-C4'-P energy: -51.354 tors. eta vs tors. theta energy: -99.691 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -1186.301333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.301333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.098658 (E_RNA) where: Base-Base interactions energy: -822.602 where: short stacking energy: -349.210 Base-Backbone interact. energy: 3.184 local terms energy: -367.680655 where: bonds (distance) C4'-P energy: -61.709 bonds (distance) P-C4' energy: -65.610 flat angles C4'-P-C4' energy: -80.590 flat angles P-C4'-P energy: -52.957 tors. eta vs tors. theta energy: -106.815 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -1153.089017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.089017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.905649 (E_RNA) where: Base-Base interactions energy: -799.417 where: short stacking energy: -329.796 Base-Backbone interact. energy: -1.425 local terms energy: -353.064021 where: bonds (distance) C4'-P energy: -60.086 bonds (distance) P-C4' energy: -69.154 flat angles C4'-P-C4' energy: -71.964 flat angles P-C4'-P energy: -57.613 tors. eta vs tors. theta energy: -94.247 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -1132.083785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.083785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.511869 (E_RNA) where: Base-Base interactions energy: -773.952 where: short stacking energy: -340.077 Base-Backbone interact. energy: 0.594 local terms energy: -360.153272 where: bonds (distance) C4'-P energy: -68.998 bonds (distance) P-C4' energy: -69.785 flat angles C4'-P-C4' energy: -81.371 flat angles P-C4'-P energy: -49.706 tors. eta vs tors. theta energy: -90.294 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -1065.800817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.800817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.626722 (E_RNA) where: Base-Base interactions energy: -755.129 where: short stacking energy: -299.832 Base-Backbone interact. energy: -0.881 local terms energy: -310.616305 where: bonds (distance) C4'-P energy: -54.355 bonds (distance) P-C4' energy: -60.643 flat angles C4'-P-C4' energy: -67.985 flat angles P-C4'-P energy: -50.047 tors. eta vs tors. theta energy: -77.586 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -1033.514047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.514047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.426015 (E_RNA) where: Base-Base interactions energy: -735.985 where: short stacking energy: -298.500 Base-Backbone interact. energy: -1.513 local terms energy: -297.928171 where: bonds (distance) C4'-P energy: -70.951 bonds (distance) P-C4' energy: -56.293 flat angles C4'-P-C4' energy: -60.411 flat angles P-C4'-P energy: -42.202 tors. eta vs tors. theta energy: -68.071 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -1036.309537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.309537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.772803 (E_RNA) where: Base-Base interactions energy: -703.545 where: short stacking energy: -279.532 Base-Backbone interact. energy: 0.151 local terms energy: -334.378647 where: bonds (distance) C4'-P energy: -58.740 bonds (distance) P-C4' energy: -71.852 flat angles C4'-P-C4' energy: -74.433 flat angles P-C4'-P energy: -38.363 tors. eta vs tors. theta energy: -90.990 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1394.743161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.743161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.144010 (E_RNA) where: Base-Base interactions energy: -962.781 where: short stacking energy: -402.811 Base-Backbone interact. energy: 1.413 local terms energy: -433.775856 where: bonds (distance) C4'-P energy: -75.533 bonds (distance) P-C4' energy: -80.724 flat angles C4'-P-C4' energy: -89.741 flat angles P-C4'-P energy: -60.693 tors. eta vs tors. theta energy: -127.085 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -1361.962535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.962535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.766268 (E_RNA) where: Base-Base interactions energy: -948.118 where: short stacking energy: -409.901 Base-Backbone interact. energy: -1.376 local terms energy: -413.272486 where: bonds (distance) C4'-P energy: -70.915 bonds (distance) P-C4' energy: -83.956 flat angles C4'-P-C4' energy: -82.114 flat angles P-C4'-P energy: -56.185 tors. eta vs tors. theta energy: -120.102 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -1289.709280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.709280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.647122 (E_RNA) where: Base-Base interactions energy: -909.124 where: short stacking energy: -385.272 Base-Backbone interact. energy: 0.052 local terms energy: -381.575123 where: bonds (distance) C4'-P energy: -73.575 bonds (distance) P-C4' energy: -48.901 flat angles C4'-P-C4' energy: -82.581 flat angles P-C4'-P energy: -56.734 tors. eta vs tors. theta energy: -119.786 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -1217.647806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.647806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.267405 (E_RNA) where: Base-Base interactions energy: -834.438 where: short stacking energy: -370.957 Base-Backbone interact. energy: -0.754 local terms energy: -383.075075 where: bonds (distance) C4'-P energy: -61.163 bonds (distance) P-C4' energy: -66.933 flat angles C4'-P-C4' energy: -88.830 flat angles P-C4'-P energy: -51.830 tors. eta vs tors. theta energy: -114.319 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -1195.595769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.595769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.437430 (E_RNA) where: Base-Base interactions energy: -829.065 where: short stacking energy: -366.582 Base-Backbone interact. energy: 2.307 local terms energy: -369.679494 where: bonds (distance) C4'-P energy: -69.107 bonds (distance) P-C4' energy: -72.668 flat angles C4'-P-C4' energy: -79.010 flat angles P-C4'-P energy: -54.129 tors. eta vs tors. theta energy: -94.765 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -1125.443708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.443708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.134414 (E_RNA) where: Base-Base interactions energy: -765.090 where: short stacking energy: -334.328 Base-Backbone interact. energy: -0.431 local terms energy: -360.613712 where: bonds (distance) C4'-P energy: -61.083 bonds (distance) P-C4' energy: -75.524 flat angles C4'-P-C4' energy: -82.313 flat angles P-C4'-P energy: -50.271 tors. eta vs tors. theta energy: -91.422 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -1120.586951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.586951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.550798 (E_RNA) where: Base-Base interactions energy: -759.065 where: short stacking energy: -331.827 Base-Backbone interact. energy: -0.707 local terms energy: -361.778700 where: bonds (distance) C4'-P energy: -74.014 bonds (distance) P-C4' energy: -78.009 flat angles C4'-P-C4' energy: -67.615 flat angles P-C4'-P energy: -54.436 tors. eta vs tors. theta energy: -87.705 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -1068.495425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.495425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.745721 (E_RNA) where: Base-Base interactions energy: -755.152 where: short stacking energy: -300.161 Base-Backbone interact. energy: -1.861 local terms energy: -312.732067 where: bonds (distance) C4'-P energy: -58.277 bonds (distance) P-C4' energy: -64.044 flat angles C4'-P-C4' energy: -68.469 flat angles P-C4'-P energy: -53.649 tors. eta vs tors. theta energy: -68.293 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -1038.221269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.221269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.502591 (E_RNA) where: Base-Base interactions energy: -739.042 where: short stacking energy: -294.049 Base-Backbone interact. energy: 0.151 local terms energy: -300.612063 where: bonds (distance) C4'-P energy: -54.497 bonds (distance) P-C4' energy: -69.112 flat angles C4'-P-C4' energy: -73.597 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -76.008 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -1015.547570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.547570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.017408 (E_RNA) where: Base-Base interactions energy: -703.548 where: short stacking energy: -298.931 Base-Backbone interact. energy: 0.345 local terms energy: -313.814883 where: bonds (distance) C4'-P energy: -69.060 bonds (distance) P-C4' energy: -55.528 flat angles C4'-P-C4' energy: -70.692 flat angles P-C4'-P energy: -38.077 tors. eta vs tors. theta energy: -80.458 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1420.577794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.577794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.057070 (E_RNA) where: Base-Base interactions energy: -991.762 where: short stacking energy: -429.240 Base-Backbone interact. energy: -1.402 local terms energy: -428.892617 where: bonds (distance) C4'-P energy: -78.790 bonds (distance) P-C4' energy: -70.931 flat angles C4'-P-C4' energy: -90.026 flat angles P-C4'-P energy: -56.843 tors. eta vs tors. theta energy: -132.304 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -1383.413708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.413708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.247924 (E_RNA) where: Base-Base interactions energy: -956.313 where: short stacking energy: -421.514 Base-Backbone interact. energy: -1.623 local terms energy: -426.312181 where: bonds (distance) C4'-P energy: -74.442 bonds (distance) P-C4' energy: -74.042 flat angles C4'-P-C4' energy: -90.304 flat angles P-C4'-P energy: -57.518 tors. eta vs tors. theta energy: -130.006 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -1289.086154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.086154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.984724 (E_RNA) where: Base-Base interactions energy: -887.447 where: short stacking energy: -394.820 Base-Backbone interact. energy: -0.239 local terms energy: -402.298878 where: bonds (distance) C4'-P energy: -67.418 bonds (distance) P-C4' energy: -76.457 flat angles C4'-P-C4' energy: -82.141 flat angles P-C4'-P energy: -61.440 tors. eta vs tors. theta energy: -114.842 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -1243.735053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.735053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.567351 (E_RNA) where: Base-Base interactions energy: -854.143 where: short stacking energy: -368.573 Base-Backbone interact. energy: -0.217 local terms energy: -390.206508 where: bonds (distance) C4'-P energy: -75.178 bonds (distance) P-C4' energy: -74.784 flat angles C4'-P-C4' energy: -82.748 flat angles P-C4'-P energy: -51.943 tors. eta vs tors. theta energy: -105.553 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -1189.531164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.531164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.365212 (E_RNA) where: Base-Base interactions energy: -823.686 where: short stacking energy: -361.584 Base-Backbone interact. energy: -1.516 local terms energy: -365.163720 where: bonds (distance) C4'-P energy: -67.367 bonds (distance) P-C4' energy: -58.738 flat angles C4'-P-C4' energy: -75.259 flat angles P-C4'-P energy: -55.852 tors. eta vs tors. theta energy: -107.949 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -1140.995305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.995305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.536396 (E_RNA) where: Base-Base interactions energy: -784.583 where: short stacking energy: -354.154 Base-Backbone interact. energy: -0.696 local terms energy: -356.256959 where: bonds (distance) C4'-P energy: -66.050 bonds (distance) P-C4' energy: -64.827 flat angles C4'-P-C4' energy: -78.130 flat angles P-C4'-P energy: -46.289 tors. eta vs tors. theta energy: -100.961 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -1100.696439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.696439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.782006 (E_RNA) where: Base-Base interactions energy: -772.044 where: short stacking energy: -338.538 Base-Backbone interact. energy: -1.879 local terms energy: -327.858425 where: bonds (distance) C4'-P energy: -59.762 bonds (distance) P-C4' energy: -69.038 flat angles C4'-P-C4' energy: -69.774 flat angles P-C4'-P energy: -36.647 tors. eta vs tors. theta energy: -92.638 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -1055.122354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.122354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.075892 (E_RNA) where: Base-Base interactions energy: -753.390 where: short stacking energy: -324.507 Base-Backbone interact. energy: -0.928 local terms energy: -301.757382 where: bonds (distance) C4'-P energy: -54.808 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -71.972 flat angles P-C4'-P energy: -38.838 tors. eta vs tors. theta energy: -88.884 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -1057.093830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.093830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.390403 (E_RNA) where: Base-Base interactions energy: -718.202 where: short stacking energy: -301.973 Base-Backbone interact. energy: -1.499 local terms energy: -338.689030 where: bonds (distance) C4'-P energy: -56.582 bonds (distance) P-C4' energy: -66.514 flat angles C4'-P-C4' energy: -70.795 flat angles P-C4'-P energy: -59.587 tors. eta vs tors. theta energy: -85.210 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -1003.783310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.783310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.865295 (E_RNA) where: Base-Base interactions energy: -727.051 where: short stacking energy: -287.928 Base-Backbone interact. energy: 0.453 local terms energy: -278.267870 where: bonds (distance) C4'-P energy: -53.030 bonds (distance) P-C4' energy: -64.597 flat angles C4'-P-C4' energy: -58.478 flat angles P-C4'-P energy: -34.219 tors. eta vs tors. theta energy: -67.945 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1398.390396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.390396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.650420 (E_RNA) where: Base-Base interactions energy: -961.897 where: short stacking energy: -412.432 Base-Backbone interact. energy: -1.541 local terms energy: -435.212142 where: bonds (distance) C4'-P energy: -79.852 bonds (distance) P-C4' energy: -77.789 flat angles C4'-P-C4' energy: -86.688 flat angles P-C4'-P energy: -67.182 tors. eta vs tors. theta energy: -123.701 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -1370.043652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.043652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.949527 (E_RNA) where: Base-Base interactions energy: -932.891 where: short stacking energy: -437.420 Base-Backbone interact. energy: -1.676 local terms energy: -436.381808 where: bonds (distance) C4'-P energy: -74.679 bonds (distance) P-C4' energy: -78.019 flat angles C4'-P-C4' energy: -91.662 flat angles P-C4'-P energy: -62.747 tors. eta vs tors. theta energy: -129.275 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -1303.154145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.154145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.348244 (E_RNA) where: Base-Base interactions energy: -908.705 where: short stacking energy: -401.786 Base-Backbone interact. energy: -0.635 local terms energy: -395.008607 where: bonds (distance) C4'-P energy: -71.596 bonds (distance) P-C4' energy: -75.635 flat angles C4'-P-C4' energy: -81.518 flat angles P-C4'-P energy: -51.296 tors. eta vs tors. theta energy: -114.964 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -1213.808305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.808305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.599915 (E_RNA) where: Base-Base interactions energy: -842.424 where: short stacking energy: -356.906 Base-Backbone interact. energy: -0.373 local terms energy: -372.802757 where: bonds (distance) C4'-P energy: -63.342 bonds (distance) P-C4' energy: -71.499 flat angles C4'-P-C4' energy: -83.690 flat angles P-C4'-P energy: -46.312 tors. eta vs tors. theta energy: -107.959 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -1187.837301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.837301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.899562 (E_RNA) where: Base-Base interactions energy: -820.254 where: short stacking energy: -352.466 Base-Backbone interact. energy: -0.898 local terms energy: -367.747477 where: bonds (distance) C4'-P energy: -68.926 bonds (distance) P-C4' energy: -68.728 flat angles C4'-P-C4' energy: -81.094 flat angles P-C4'-P energy: -47.806 tors. eta vs tors. theta energy: -101.194 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -1157.486591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.486591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.979190 (E_RNA) where: Base-Base interactions energy: -811.637 where: short stacking energy: -337.863 Base-Backbone interact. energy: -0.928 local terms energy: -346.414642 where: bonds (distance) C4'-P energy: -66.701 bonds (distance) P-C4' energy: -70.768 flat angles C4'-P-C4' energy: -81.684 flat angles P-C4'-P energy: -42.007 tors. eta vs tors. theta energy: -85.254 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -1088.327615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.327615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.702756 (E_RNA) where: Base-Base interactions energy: -752.491 where: short stacking energy: -310.315 Base-Backbone interact. energy: 1.728 local terms energy: -338.939800 where: bonds (distance) C4'-P energy: -71.131 bonds (distance) P-C4' energy: -61.328 flat angles C4'-P-C4' energy: -71.698 flat angles P-C4'-P energy: -45.046 tors. eta vs tors. theta energy: -89.737 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -1053.499627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.499627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.883162 (E_RNA) where: Base-Base interactions energy: -740.138 where: short stacking energy: -297.482 Base-Backbone interact. energy: -0.954 local terms energy: -313.790607 where: bonds (distance) C4'-P energy: -58.012 bonds (distance) P-C4' energy: -55.951 flat angles C4'-P-C4' energy: -68.244 flat angles P-C4'-P energy: -52.087 tors. eta vs tors. theta energy: -79.497 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -1048.240571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.240571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.638934 (E_RNA) where: Base-Base interactions energy: -740.004 where: short stacking energy: -300.438 Base-Backbone interact. energy: -0.911 local terms energy: -308.723950 where: bonds (distance) C4'-P energy: -54.100 bonds (distance) P-C4' energy: -67.462 flat angles C4'-P-C4' energy: -59.159 flat angles P-C4'-P energy: -49.153 tors. eta vs tors. theta energy: -78.851 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -1026.025620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.025620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.768108 (E_RNA) where: Base-Base interactions energy: -718.162 where: short stacking energy: -282.146 Base-Backbone interact. energy: -0.590 local terms energy: -308.015802 where: bonds (distance) C4'-P energy: -69.123 bonds (distance) P-C4' energy: -64.336 flat angles C4'-P-C4' energy: -62.279 flat angles P-C4'-P energy: -37.077 tors. eta vs tors. theta energy: -75.201 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1387.132642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.132642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.619332 (E_RNA) where: Base-Base interactions energy: -965.075 where: short stacking energy: -457.204 Base-Backbone interact. energy: -0.232 local terms energy: -422.312036 where: bonds (distance) C4'-P energy: -74.717 bonds (distance) P-C4' energy: -63.695 flat angles C4'-P-C4' energy: -88.332 flat angles P-C4'-P energy: -60.949 tors. eta vs tors. theta energy: -134.620 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -1358.721765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.721765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.569891 (E_RNA) where: Base-Base interactions energy: -937.519 where: short stacking energy: -405.543 Base-Backbone interact. energy: -1.185 local terms energy: -420.865060 where: bonds (distance) C4'-P energy: -83.454 bonds (distance) P-C4' energy: -72.745 flat angles C4'-P-C4' energy: -91.911 flat angles P-C4'-P energy: -56.366 tors. eta vs tors. theta energy: -116.389 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -1238.013556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.013556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.869538 (E_RNA) where: Base-Base interactions energy: -852.247 where: short stacking energy: -383.027 Base-Backbone interact. energy: -0.836 local terms energy: -385.786699 where: bonds (distance) C4'-P energy: -66.412 bonds (distance) P-C4' energy: -67.689 flat angles C4'-P-C4' energy: -84.398 flat angles P-C4'-P energy: -58.175 tors. eta vs tors. theta energy: -109.113 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -1279.887419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.887419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.010500 (E_RNA) where: Base-Base interactions energy: -895.857 where: short stacking energy: -392.435 Base-Backbone interact. energy: -0.966 local terms energy: -384.186979 where: bonds (distance) C4'-P energy: -77.432 bonds (distance) P-C4' energy: -62.967 flat angles C4'-P-C4' energy: -89.626 flat angles P-C4'-P energy: -48.489 tors. eta vs tors. theta energy: -105.673 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -1206.439767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.439767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.353905 (E_RNA) where: Base-Base interactions energy: -847.732 where: short stacking energy: -374.765 Base-Backbone interact. energy: -0.613 local terms energy: -359.008775 where: bonds (distance) C4'-P energy: -58.251 bonds (distance) P-C4' energy: -66.426 flat angles C4'-P-C4' energy: -78.518 flat angles P-C4'-P energy: -54.307 tors. eta vs tors. theta energy: -101.507 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -1169.985114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.985114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.479389 (E_RNA) where: Base-Base interactions energy: -802.984 where: short stacking energy: -343.720 Base-Backbone interact. energy: -0.115 local terms energy: -368.379509 where: bonds (distance) C4'-P energy: -46.369 bonds (distance) P-C4' energy: -70.714 flat angles C4'-P-C4' energy: -84.340 flat angles P-C4'-P energy: -61.688 tors. eta vs tors. theta energy: -105.267 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -1097.267594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.267594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.549536 (E_RNA) where: Base-Base interactions energy: -759.069 where: short stacking energy: -306.258 Base-Backbone interact. energy: -0.820 local terms energy: -338.661049 where: bonds (distance) C4'-P energy: -65.651 bonds (distance) P-C4' energy: -74.388 flat angles C4'-P-C4' energy: -70.059 flat angles P-C4'-P energy: -52.279 tors. eta vs tors. theta energy: -76.284 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -1099.510495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.510495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.409994 (E_RNA) where: Base-Base interactions energy: -738.145 where: short stacking energy: -316.966 Base-Backbone interact. energy: -0.662 local terms energy: -361.602655 where: bonds (distance) C4'-P energy: -66.337 bonds (distance) P-C4' energy: -74.059 flat angles C4'-P-C4' energy: -71.069 flat angles P-C4'-P energy: -59.943 tors. eta vs tors. theta energy: -90.194 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -1016.670648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.670648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.498747 (E_RNA) where: Base-Base interactions energy: -720.847 where: short stacking energy: -292.234 Base-Backbone interact. energy: -2.375 local terms energy: -299.276617 where: bonds (distance) C4'-P energy: -56.722 bonds (distance) P-C4' energy: -69.255 flat angles C4'-P-C4' energy: -69.581 flat angles P-C4'-P energy: -37.609 tors. eta vs tors. theta energy: -66.109 Dist. restrs. and SS energy: 5.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -1055.654557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.654557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.370746 (E_RNA) where: Base-Base interactions energy: -742.450 where: short stacking energy: -305.931 Base-Backbone interact. energy: -1.506 local terms energy: -313.414908 where: bonds (distance) C4'-P energy: -56.580 bonds (distance) P-C4' energy: -58.036 flat angles C4'-P-C4' energy: -68.062 flat angles P-C4'-P energy: -41.978 tors. eta vs tors. theta energy: -88.759 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1403.419697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.419697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.669611 (E_RNA) where: Base-Base interactions energy: -968.658 where: short stacking energy: -440.882 Base-Backbone interact. energy: -0.664 local terms energy: -435.347028 where: bonds (distance) C4'-P energy: -76.410 bonds (distance) P-C4' energy: -75.112 flat angles C4'-P-C4' energy: -91.823 flat angles P-C4'-P energy: -59.406 tors. eta vs tors. theta energy: -132.596 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -1334.175854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.175854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.393651 (E_RNA) where: Base-Base interactions energy: -941.194 where: short stacking energy: -402.981 Base-Backbone interact. energy: -1.113 local terms energy: -392.086637 where: bonds (distance) C4'-P energy: -70.857 bonds (distance) P-C4' energy: -65.971 flat angles C4'-P-C4' energy: -85.084 flat angles P-C4'-P energy: -58.181 tors. eta vs tors. theta energy: -111.994 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -1278.569707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.569707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.943800 (E_RNA) where: Base-Base interactions energy: -879.797 where: short stacking energy: -386.990 Base-Backbone interact. energy: -0.691 local terms energy: -398.455486 where: bonds (distance) C4'-P energy: -72.578 bonds (distance) P-C4' energy: -75.872 flat angles C4'-P-C4' energy: -82.486 flat angles P-C4'-P energy: -52.484 tors. eta vs tors. theta energy: -115.036 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -1303.650109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.650109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.025722 (E_RNA) where: Base-Base interactions energy: -915.343 where: short stacking energy: -413.971 Base-Backbone interact. energy: 0.778 local terms energy: -389.460690 where: bonds (distance) C4'-P energy: -63.520 bonds (distance) P-C4' energy: -63.863 flat angles C4'-P-C4' energy: -84.223 flat angles P-C4'-P energy: -53.332 tors. eta vs tors. theta energy: -124.522 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -1188.222165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.222165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.485282 (E_RNA) where: Base-Base interactions energy: -832.730 where: short stacking energy: -354.217 Base-Backbone interact. energy: -2.056 local terms energy: -353.699066 where: bonds (distance) C4'-P energy: -63.512 bonds (distance) P-C4' energy: -70.178 flat angles C4'-P-C4' energy: -67.703 flat angles P-C4'-P energy: -53.029 tors. eta vs tors. theta energy: -99.277 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -1176.156287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.156287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.267662 (E_RNA) where: Base-Base interactions energy: -820.175 where: short stacking energy: -370.823 Base-Backbone interact. energy: -0.553 local terms energy: -357.539977 where: bonds (distance) C4'-P energy: -54.413 bonds (distance) P-C4' energy: -71.434 flat angles C4'-P-C4' energy: -72.191 flat angles P-C4'-P energy: -54.761 tors. eta vs tors. theta energy: -104.741 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -1127.960290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.960290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.736170 (E_RNA) where: Base-Base interactions energy: -777.868 where: short stacking energy: -326.056 Base-Backbone interact. energy: -0.105 local terms energy: -350.762685 where: bonds (distance) C4'-P energy: -66.487 bonds (distance) P-C4' energy: -62.325 flat angles C4'-P-C4' energy: -77.644 flat angles P-C4'-P energy: -49.800 tors. eta vs tors. theta energy: -94.507 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -1087.617443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.617443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.862110 (E_RNA) where: Base-Base interactions energy: -750.410 where: short stacking energy: -316.030 Base-Backbone interact. energy: 0.078 local terms energy: -338.530299 where: bonds (distance) C4'-P energy: -67.596 bonds (distance) P-C4' energy: -62.839 flat angles C4'-P-C4' energy: -73.079 flat angles P-C4'-P energy: -53.026 tors. eta vs tors. theta energy: -81.991 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -1021.121102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.121102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.275557 (E_RNA) where: Base-Base interactions energy: -720.878 where: short stacking energy: -295.640 Base-Backbone interact. energy: -0.392 local terms energy: -307.006130 where: bonds (distance) C4'-P energy: -60.285 bonds (distance) P-C4' energy: -56.937 flat angles C4'-P-C4' energy: -68.529 flat angles P-C4'-P energy: -42.372 tors. eta vs tors. theta energy: -78.883 Dist. restrs. and SS energy: 7.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -1011.838421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.838421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.422271 (E_RNA) where: Base-Base interactions energy: -712.680 where: short stacking energy: -278.745 Base-Backbone interact. energy: 1.310 local terms energy: -309.052492 where: bonds (distance) C4'-P energy: -63.872 bonds (distance) P-C4' energy: -73.690 flat angles C4'-P-C4' energy: -61.404 flat angles P-C4'-P energy: -40.009 tors. eta vs tors. theta energy: -70.077 Dist. restrs. and SS energy: 8.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1405.635933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.635933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.390728 (E_RNA) where: Base-Base interactions energy: -958.103 where: short stacking energy: -450.202 Base-Backbone interact. energy: -0.724 local terms energy: -447.563650 where: bonds (distance) C4'-P energy: -71.898 bonds (distance) P-C4' energy: -76.987 flat angles C4'-P-C4' energy: -90.937 flat angles P-C4'-P energy: -69.720 tors. eta vs tors. theta energy: -138.021 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -1356.502955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.502955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.384582 (E_RNA) where: Base-Base interactions energy: -943.168 where: short stacking energy: -412.634 Base-Backbone interact. energy: -1.091 local terms energy: -413.125824 where: bonds (distance) C4'-P energy: -70.641 bonds (distance) P-C4' energy: -66.045 flat angles C4'-P-C4' energy: -91.131 flat angles P-C4'-P energy: -61.907 tors. eta vs tors. theta energy: -123.402 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -1274.058991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.058991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.954168 (E_RNA) where: Base-Base interactions energy: -866.725 where: short stacking energy: -389.994 Base-Backbone interact. energy: -0.732 local terms energy: -407.496858 where: bonds (distance) C4'-P energy: -68.327 bonds (distance) P-C4' energy: -78.508 flat angles C4'-P-C4' energy: -86.590 flat angles P-C4'-P energy: -62.115 tors. eta vs tors. theta energy: -111.957 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -1264.562172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.562172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.937419 (E_RNA) where: Base-Base interactions energy: -869.800 where: short stacking energy: -380.941 Base-Backbone interact. energy: -0.338 local terms energy: -394.799404 where: bonds (distance) C4'-P energy: -69.058 bonds (distance) P-C4' energy: -68.824 flat angles C4'-P-C4' energy: -80.290 flat angles P-C4'-P energy: -62.872 tors. eta vs tors. theta energy: -113.754 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -1166.244382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.244382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.342918 (E_RNA) where: Base-Base interactions energy: -805.356 where: short stacking energy: -349.415 Base-Backbone interact. energy: -0.779 local terms energy: -361.207765 where: bonds (distance) C4'-P energy: -73.174 bonds (distance) P-C4' energy: -66.786 flat angles C4'-P-C4' energy: -79.084 flat angles P-C4'-P energy: -48.346 tors. eta vs tors. theta energy: -93.817 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -1158.539509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.539509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.258303 (E_RNA) where: Base-Base interactions energy: -796.358 where: short stacking energy: -343.200 Base-Backbone interact. energy: 2.473 local terms energy: -367.372564 where: bonds (distance) C4'-P energy: -69.878 bonds (distance) P-C4' energy: -63.367 flat angles C4'-P-C4' energy: -80.122 flat angles P-C4'-P energy: -57.222 tors. eta vs tors. theta energy: -96.784 Dist. restrs. and SS energy: 2.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -1132.528446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.528446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.582936 (E_RNA) where: Base-Base interactions energy: -794.144 where: short stacking energy: -337.793 Base-Backbone interact. energy: 2.029 local terms energy: -341.468100 where: bonds (distance) C4'-P energy: -75.378 bonds (distance) P-C4' energy: -62.157 flat angles C4'-P-C4' energy: -78.266 flat angles P-C4'-P energy: -44.369 tors. eta vs tors. theta energy: -81.298 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -1060.775895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.775895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.570710 (E_RNA) where: Base-Base interactions energy: -760.364 where: short stacking energy: -301.460 Base-Backbone interact. energy: -0.465 local terms energy: -300.742626 where: bonds (distance) C4'-P energy: -61.869 bonds (distance) P-C4' energy: -58.530 flat angles C4'-P-C4' energy: -64.476 flat angles P-C4'-P energy: -35.312 tors. eta vs tors. theta energy: -80.555 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -1051.858800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.858800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.768513 (E_RNA) where: Base-Base interactions energy: -733.856 where: short stacking energy: -305.832 Base-Backbone interact. energy: -0.059 local terms energy: -319.853878 where: bonds (distance) C4'-P energy: -52.176 bonds (distance) P-C4' energy: -58.213 flat angles C4'-P-C4' energy: -76.276 flat angles P-C4'-P energy: -49.479 tors. eta vs tors. theta energy: -83.709 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -1003.276903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.276903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.444529 (E_RNA) where: Base-Base interactions energy: -698.562 where: short stacking energy: -278.910 Base-Backbone interact. energy: 1.369 local terms energy: -307.251723 where: bonds (distance) C4'-P energy: -59.819 bonds (distance) P-C4' energy: -47.643 flat angles C4'-P-C4' energy: -73.431 flat angles P-C4'-P energy: -52.931 tors. eta vs tors. theta energy: -73.427 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1393.550682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.550682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.226644 (E_RNA) where: Base-Base interactions energy: -947.543 where: short stacking energy: -442.871 Base-Backbone interact. energy: -0.118 local terms energy: -446.565523 where: bonds (distance) C4'-P energy: -79.234 bonds (distance) P-C4' energy: -79.406 flat angles C4'-P-C4' energy: -82.454 flat angles P-C4'-P energy: -65.157 tors. eta vs tors. theta energy: -140.315 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -1333.457410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.457410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.759276 (E_RNA) where: Base-Base interactions energy: -927.549 where: short stacking energy: -387.913 Base-Backbone interact. energy: -1.357 local terms energy: -404.853904 where: bonds (distance) C4'-P energy: -72.328 bonds (distance) P-C4' energy: -73.945 flat angles C4'-P-C4' energy: -85.093 flat angles P-C4'-P energy: -59.110 tors. eta vs tors. theta energy: -114.379 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -1286.133463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.133463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.592540 (E_RNA) where: Base-Base interactions energy: -895.854 where: short stacking energy: -388.075 Base-Backbone interact. energy: -0.958 local terms energy: -389.780424 where: bonds (distance) C4'-P energy: -72.346 bonds (distance) P-C4' energy: -69.492 flat angles C4'-P-C4' energy: -80.682 flat angles P-C4'-P energy: -48.245 tors. eta vs tors. theta energy: -119.015 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -1250.035651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.035651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.091810 (E_RNA) where: Base-Base interactions energy: -870.618 where: short stacking energy: -388.079 Base-Backbone interact. energy: -0.982 local terms energy: -379.491816 where: bonds (distance) C4'-P energy: -64.046 bonds (distance) P-C4' energy: -65.389 flat angles C4'-P-C4' energy: -80.636 flat angles P-C4'-P energy: -54.031 tors. eta vs tors. theta energy: -115.390 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -1197.157061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.157061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.937980 (E_RNA) where: Base-Base interactions energy: -813.747 where: short stacking energy: -352.283 Base-Backbone interact. energy: 0.456 local terms energy: -384.646306 where: bonds (distance) C4'-P energy: -78.942 bonds (distance) P-C4' energy: -84.405 flat angles C4'-P-C4' energy: -73.155 flat angles P-C4'-P energy: -49.162 tors. eta vs tors. theta energy: -98.982 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -1121.497542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.497542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.395622 (E_RNA) where: Base-Base interactions energy: -772.736 where: short stacking energy: -325.588 Base-Backbone interact. energy: -1.654 local terms energy: -348.004913 where: bonds (distance) C4'-P energy: -65.187 bonds (distance) P-C4' energy: -63.018 flat angles C4'-P-C4' energy: -71.600 flat angles P-C4'-P energy: -56.803 tors. eta vs tors. theta energy: -91.397 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -1109.615927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.615927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.680221 (E_RNA) where: Base-Base interactions energy: -763.192 where: short stacking energy: -320.453 Base-Backbone interact. energy: -1.689 local terms energy: -345.798929 where: bonds (distance) C4'-P energy: -60.927 bonds (distance) P-C4' energy: -58.791 flat angles C4'-P-C4' energy: -80.369 flat angles P-C4'-P energy: -54.963 tors. eta vs tors. theta energy: -90.749 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -1060.325353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.325353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.152923 (E_RNA) where: Base-Base interactions energy: -755.606 where: short stacking energy: -311.524 Base-Backbone interact. energy: -1.782 local terms energy: -304.765307 where: bonds (distance) C4'-P energy: -54.656 bonds (distance) P-C4' energy: -63.902 flat angles C4'-P-C4' energy: -65.869 flat angles P-C4'-P energy: -40.213 tors. eta vs tors. theta energy: -80.124 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -1056.284336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.284336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.674299 (E_RNA) where: Base-Base interactions energy: -741.796 where: short stacking energy: -301.991 Base-Backbone interact. energy: -0.588 local terms energy: -314.291002 where: bonds (distance) C4'-P energy: -53.576 bonds (distance) P-C4' energy: -61.481 flat angles C4'-P-C4' energy: -74.471 flat angles P-C4'-P energy: -44.591 tors. eta vs tors. theta energy: -80.172 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -1018.061827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.061827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.632357 (E_RNA) where: Base-Base interactions energy: -703.173 where: short stacking energy: -283.293 Base-Backbone interact. energy: 0.251 local terms energy: -316.710319 where: bonds (distance) C4'-P energy: -54.220 bonds (distance) P-C4' energy: -69.490 flat angles C4'-P-C4' energy: -65.864 flat angles P-C4'-P energy: -54.064 tors. eta vs tors. theta energy: -73.073 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1367.088927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.088927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.466441 (E_RNA) where: Base-Base interactions energy: -949.357 where: short stacking energy: -433.574 Base-Backbone interact. energy: -0.416 local terms energy: -417.692752 where: bonds (distance) C4'-P energy: -68.959 bonds (distance) P-C4' energy: -69.587 flat angles C4'-P-C4' energy: -88.227 flat angles P-C4'-P energy: -67.575 tors. eta vs tors. theta energy: -123.345 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -1361.611830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.611830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.873990 (E_RNA) where: Base-Base interactions energy: -948.038 where: short stacking energy: -411.368 Base-Backbone interact. energy: -1.048 local terms energy: -412.788203 where: bonds (distance) C4'-P energy: -75.298 bonds (distance) P-C4' energy: -68.428 flat angles C4'-P-C4' energy: -88.517 flat angles P-C4'-P energy: -63.098 tors. eta vs tors. theta energy: -117.447 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -1279.682958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.682958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.070679 (E_RNA) where: Base-Base interactions energy: -874.925 where: short stacking energy: -388.579 Base-Backbone interact. energy: -0.066 local terms energy: -406.079475 where: bonds (distance) C4'-P energy: -79.145 bonds (distance) P-C4' energy: -68.464 flat angles C4'-P-C4' energy: -88.360 flat angles P-C4'-P energy: -58.757 tors. eta vs tors. theta energy: -111.353 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -1249.362016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.362016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.025502 (E_RNA) where: Base-Base interactions energy: -861.969 where: short stacking energy: -391.232 Base-Backbone interact. energy: -0.369 local terms energy: -387.687221 where: bonds (distance) C4'-P energy: -63.350 bonds (distance) P-C4' energy: -73.027 flat angles C4'-P-C4' energy: -81.878 flat angles P-C4'-P energy: -60.678 tors. eta vs tors. theta energy: -108.755 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -1163.674523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.674523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.223101 (E_RNA) where: Base-Base interactions energy: -816.014 where: short stacking energy: -350.124 Base-Backbone interact. energy: -0.216 local terms energy: -347.993055 where: bonds (distance) C4'-P energy: -72.776 bonds (distance) P-C4' energy: -63.593 flat angles C4'-P-C4' energy: -64.866 flat angles P-C4'-P energy: -46.360 tors. eta vs tors. theta energy: -100.399 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -1158.618360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.618360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.552774 (E_RNA) where: Base-Base interactions energy: -799.291 where: short stacking energy: -340.178 Base-Backbone interact. energy: 3.958 local terms energy: -364.219481 where: bonds (distance) C4'-P energy: -76.256 bonds (distance) P-C4' energy: -62.791 flat angles C4'-P-C4' energy: -80.846 flat angles P-C4'-P energy: -54.226 tors. eta vs tors. theta energy: -90.101 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -1115.529281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.529281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.515592 (E_RNA) where: Base-Base interactions energy: -759.753 where: short stacking energy: -303.458 Base-Backbone interact. energy: -1.693 local terms energy: -355.069852 where: bonds (distance) C4'-P energy: -66.003 bonds (distance) P-C4' energy: -72.453 flat angles C4'-P-C4' energy: -77.504 flat angles P-C4'-P energy: -58.080 tors. eta vs tors. theta energy: -81.031 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -1112.932733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.932733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.165842 (E_RNA) where: Base-Base interactions energy: -758.460 where: short stacking energy: -319.711 Base-Backbone interact. energy: -0.291 local terms energy: -355.415024 where: bonds (distance) C4'-P energy: -64.325 bonds (distance) P-C4' energy: -74.560 flat angles C4'-P-C4' energy: -66.987 flat angles P-C4'-P energy: -54.816 tors. eta vs tors. theta energy: -94.728 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -1057.682071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.682071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.305493 (E_RNA) where: Base-Base interactions energy: -717.113 where: short stacking energy: -307.422 Base-Backbone interact. energy: -1.936 local terms energy: -340.256175 where: bonds (distance) C4'-P energy: -56.126 bonds (distance) P-C4' energy: -66.273 flat angles C4'-P-C4' energy: -71.767 flat angles P-C4'-P energy: -52.225 tors. eta vs tors. theta energy: -93.864 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -1009.554148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.554148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.093805 (E_RNA) where: Base-Base interactions energy: -688.694 where: short stacking energy: -292.304 Base-Backbone interact. energy: -0.528 local terms energy: -321.871551 where: bonds (distance) C4'-P energy: -57.799 bonds (distance) P-C4' energy: -68.088 flat angles C4'-P-C4' energy: -70.764 flat angles P-C4'-P energy: -39.911 tors. eta vs tors. theta energy: -85.309 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1382.657164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.657164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.129401 (E_RNA) where: Base-Base interactions energy: -959.646 where: short stacking energy: -426.307 Base-Backbone interact. energy: -0.776 local terms energy: -422.707797 where: bonds (distance) C4'-P energy: -68.751 bonds (distance) P-C4' energy: -69.821 flat angles C4'-P-C4' energy: -93.030 flat angles P-C4'-P energy: -62.127 tors. eta vs tors. theta energy: -128.979 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -1375.577046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.577046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.343559 (E_RNA) where: Base-Base interactions energy: -952.286 where: short stacking energy: -410.611 Base-Backbone interact. energy: -1.300 local terms energy: -422.758040 where: bonds (distance) C4'-P energy: -72.995 bonds (distance) P-C4' energy: -74.980 flat angles C4'-P-C4' energy: -88.690 flat angles P-C4'-P energy: -62.695 tors. eta vs tors. theta energy: -123.399 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -1308.093098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.093098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.076269 (E_RNA) where: Base-Base interactions energy: -905.932 where: short stacking energy: -412.049 Base-Backbone interact. energy: -0.183 local terms energy: -402.961373 where: bonds (distance) C4'-P energy: -63.659 bonds (distance) P-C4' energy: -80.279 flat angles C4'-P-C4' energy: -80.712 flat angles P-C4'-P energy: -56.904 tors. eta vs tors. theta energy: -121.408 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -1233.846934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.846934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.687719 (E_RNA) where: Base-Base interactions energy: -849.851 where: short stacking energy: -372.114 Base-Backbone interact. energy: -0.194 local terms energy: -384.642665 where: bonds (distance) C4'-P energy: -79.806 bonds (distance) P-C4' energy: -71.976 flat angles C4'-P-C4' energy: -76.786 flat angles P-C4'-P energy: -49.848 tors. eta vs tors. theta energy: -106.227 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -1190.743744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.743744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.838341 (E_RNA) where: Base-Base interactions energy: -815.010 where: short stacking energy: -358.873 Base-Backbone interact. energy: -1.205 local terms energy: -375.623249 where: bonds (distance) C4'-P energy: -72.318 bonds (distance) P-C4' energy: -71.995 flat angles C4'-P-C4' energy: -80.332 flat angles P-C4'-P energy: -45.949 tors. eta vs tors. theta energy: -105.029 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -1148.795884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.795884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.628636 (E_RNA) where: Base-Base interactions energy: -789.829 where: short stacking energy: -325.857 Base-Backbone interact. energy: -1.632 local terms energy: -358.167922 where: bonds (distance) C4'-P energy: -68.924 bonds (distance) P-C4' energy: -70.530 flat angles C4'-P-C4' energy: -81.183 flat angles P-C4'-P energy: -44.952 tors. eta vs tors. theta energy: -92.579 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -1122.672214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.672214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.185008 (E_RNA) where: Base-Base interactions energy: -779.220 where: short stacking energy: -319.872 Base-Backbone interact. energy: -1.023 local terms energy: -342.942123 where: bonds (distance) C4'-P energy: -59.691 bonds (distance) P-C4' energy: -67.828 flat angles C4'-P-C4' energy: -71.637 flat angles P-C4'-P energy: -55.294 tors. eta vs tors. theta energy: -88.492 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -1061.371329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.371329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.968302 (E_RNA) where: Base-Base interactions energy: -733.499 where: short stacking energy: -303.287 Base-Backbone interact. energy: -0.493 local terms energy: -327.975421 where: bonds (distance) C4'-P energy: -71.280 bonds (distance) P-C4' energy: -69.826 flat angles C4'-P-C4' energy: -61.705 flat angles P-C4'-P energy: -48.723 tors. eta vs tors. theta energy: -76.441 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -1066.931280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.931280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.891825 (E_RNA) where: Base-Base interactions energy: -743.563 where: short stacking energy: -304.399 Base-Backbone interact. energy: -0.969 local terms energy: -323.359630 where: bonds (distance) C4'-P energy: -64.612 bonds (distance) P-C4' energy: -63.882 flat angles C4'-P-C4' energy: -73.813 flat angles P-C4'-P energy: -37.753 tors. eta vs tors. theta energy: -83.299 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -980.462021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.462021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.656996 (E_RNA) where: Base-Base interactions energy: -686.942 where: short stacking energy: -272.747 Base-Backbone interact. energy: -3.039 local terms energy: -291.676467 where: bonds (distance) C4'-P energy: -57.360 bonds (distance) P-C4' energy: -63.785 flat angles C4'-P-C4' energy: -60.777 flat angles P-C4'-P energy: -43.572 tors. eta vs tors. theta energy: -66.183 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1400.829031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.829031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.843146 (E_RNA) where: Base-Base interactions energy: -980.509 where: short stacking energy: -433.825 Base-Backbone interact. energy: -3.579 local terms energy: -417.755995 where: bonds (distance) C4'-P energy: -72.146 bonds (distance) P-C4' energy: -73.265 flat angles C4'-P-C4' energy: -88.033 flat angles P-C4'-P energy: -56.746 tors. eta vs tors. theta energy: -127.566 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -1362.560918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.560918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.687816 (E_RNA) where: Base-Base interactions energy: -933.200 where: short stacking energy: -417.487 Base-Backbone interact. energy: -2.997 local terms energy: -427.490920 where: bonds (distance) C4'-P energy: -71.488 bonds (distance) P-C4' energy: -75.598 flat angles C4'-P-C4' energy: -90.297 flat angles P-C4'-P energy: -58.732 tors. eta vs tors. theta energy: -131.376 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -1291.400107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.400107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.226672 (E_RNA) where: Base-Base interactions energy: -902.621 where: short stacking energy: -394.886 Base-Backbone interact. energy: 0.067 local terms energy: -389.671769 where: bonds (distance) C4'-P energy: -73.270 bonds (distance) P-C4' energy: -65.271 flat angles C4'-P-C4' energy: -87.076 flat angles P-C4'-P energy: -43.423 tors. eta vs tors. theta energy: -120.632 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -1235.793694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.793694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.618347 (E_RNA) where: Base-Base interactions energy: -840.827 where: short stacking energy: -380.881 Base-Backbone interact. energy: -0.385 local terms energy: -395.406509 where: bonds (distance) C4'-P energy: -66.310 bonds (distance) P-C4' energy: -76.756 flat angles C4'-P-C4' energy: -81.864 flat angles P-C4'-P energy: -56.477 tors. eta vs tors. theta energy: -113.999 Dist. restrs. and SS energy: 0.825 (S_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: 272 Temperature: 1.100000 Total energy: -1214.668608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.668608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.399188 (E_RNA) where: Base-Base interactions energy: -820.606 where: short stacking energy: -365.633 Base-Backbone interact. energy: -0.897 local terms energy: -393.896402 where: bonds (distance) C4'-P energy: -74.185 bonds (distance) P-C4' energy: -72.935 flat angles C4'-P-C4' energy: -85.487 flat angles P-C4'-P energy: -54.741 tors. eta vs tors. theta energy: -106.549 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -1147.620967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.620967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.297969 (E_RNA) where: Base-Base interactions energy: -805.065 where: short stacking energy: -333.587 Base-Backbone interact. energy: 1.383 local terms energy: -344.616266 where: bonds (distance) C4'-P energy: -68.371 bonds (distance) P-C4' energy: -50.523 flat angles C4'-P-C4' energy: -79.590 flat angles P-C4'-P energy: -52.945 tors. eta vs tors. theta energy: -93.187 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -1135.700674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.700674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.008623 (E_RNA) where: Base-Base interactions energy: -806.244 where: short stacking energy: -332.579 Base-Backbone interact. energy: 0.283 local terms energy: -331.048477 where: bonds (distance) C4'-P energy: -58.588 bonds (distance) P-C4' energy: -59.167 flat angles C4'-P-C4' energy: -75.611 flat angles P-C4'-P energy: -50.256 tors. eta vs tors. theta energy: -87.426 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -1054.742232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.742232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.683818 (E_RNA) where: Base-Base interactions energy: -734.447 where: short stacking energy: -301.003 Base-Backbone interact. energy: -1.838 local terms energy: -319.399304 where: bonds (distance) C4'-P energy: -61.943 bonds (distance) P-C4' energy: -78.829 flat angles C4'-P-C4' energy: -73.409 flat angles P-C4'-P energy: -40.833 tors. eta vs tors. theta energy: -64.386 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -1076.182392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.182392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.280815 (E_RNA) where: Base-Base interactions energy: -756.405 where: short stacking energy: -335.919 Base-Backbone interact. energy: -1.299 local terms energy: -319.576505 where: bonds (distance) C4'-P energy: -52.252 bonds (distance) P-C4' energy: -58.330 flat angles C4'-P-C4' energy: -73.315 flat angles P-C4'-P energy: -42.099 tors. eta vs tors. theta energy: -93.580 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -1017.248820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.248820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.830145 (E_RNA) where: Base-Base interactions energy: -725.968 where: short stacking energy: -298.996 Base-Backbone interact. energy: 2.024 local terms energy: -293.886112 where: bonds (distance) C4'-P energy: -51.679 bonds (distance) P-C4' energy: -43.350 flat angles C4'-P-C4' energy: -67.738 flat angles P-C4'-P energy: -46.167 tors. eta vs tors. theta energy: -84.953 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -1409.829830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.829830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.124613 (E_RNA) where: Base-Base interactions energy: -980.516 where: short stacking energy: -434.803 Base-Backbone interact. energy: -0.474 local terms energy: -429.134275 where: bonds (distance) C4'-P energy: -69.666 bonds (distance) P-C4' energy: -77.913 flat angles C4'-P-C4' energy: -84.448 flat angles P-C4'-P energy: -66.752 tors. eta vs tors. theta energy: -130.356 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -1360.895222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.895222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.685468 (E_RNA) where: Base-Base interactions energy: -922.850 where: short stacking energy: -411.894 Base-Backbone interact. energy: -1.528 local terms energy: -437.307338 where: bonds (distance) C4'-P energy: -73.057 bonds (distance) P-C4' energy: -85.774 flat angles C4'-P-C4' energy: -86.569 flat angles P-C4'-P energy: -63.293 tors. eta vs tors. theta energy: -128.615 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -1327.899415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.899415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.838245 (E_RNA) where: Base-Base interactions energy: -896.454 where: short stacking energy: -407.240 Base-Backbone interact. energy: -0.021 local terms energy: -432.363346 where: bonds (distance) C4'-P energy: -74.206 bonds (distance) P-C4' energy: -81.769 flat angles C4'-P-C4' energy: -90.710 flat angles P-C4'-P energy: -55.890 tors. eta vs tors. theta energy: -129.789 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -1268.079768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.079768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.737028 (E_RNA) where: Base-Base interactions energy: -858.494 where: short stacking energy: -385.183 Base-Backbone interact. energy: -0.359 local terms energy: -409.884359 where: bonds (distance) C4'-P energy: -70.659 bonds (distance) P-C4' energy: -83.102 flat angles C4'-P-C4' energy: -88.390 flat angles P-C4'-P energy: -49.116 tors. eta vs tors. theta energy: -118.618 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -1191.899254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.899254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.634804 (E_RNA) where: Base-Base interactions energy: -820.264 where: short stacking energy: -352.989 Base-Backbone interact. energy: -1.025 local terms energy: -371.346374 where: bonds (distance) C4'-P energy: -69.258 bonds (distance) P-C4' energy: -74.636 flat angles C4'-P-C4' energy: -70.806 flat angles P-C4'-P energy: -53.898 tors. eta vs tors. theta energy: -102.748 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -1167.880932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.880932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.796388 (E_RNA) where: Base-Base interactions energy: -796.670 where: short stacking energy: -337.470 Base-Backbone interact. energy: -0.076 local terms energy: -372.051021 where: bonds (distance) C4'-P energy: -73.356 bonds (distance) P-C4' energy: -69.976 flat angles C4'-P-C4' energy: -79.188 flat angles P-C4'-P energy: -54.349 tors. eta vs tors. theta energy: -95.183 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -1132.031623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.031623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.664320 (E_RNA) where: Base-Base interactions energy: -803.113 where: short stacking energy: -330.332 Base-Backbone interact. energy: 3.122 local terms energy: -332.673952 where: bonds (distance) C4'-P energy: -59.111 bonds (distance) P-C4' energy: -66.637 flat angles C4'-P-C4' energy: -70.045 flat angles P-C4'-P energy: -52.120 tors. eta vs tors. theta energy: -84.761 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -1127.053804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.053804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.187951 (E_RNA) where: Base-Base interactions energy: -787.887 where: short stacking energy: -343.514 Base-Backbone interact. energy: -0.220 local terms energy: -340.080713 where: bonds (distance) C4'-P energy: -54.468 bonds (distance) P-C4' energy: -66.937 flat angles C4'-P-C4' energy: -75.508 flat angles P-C4'-P energy: -50.370 tors. eta vs tors. theta energy: -92.797 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -1042.707697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.707697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.751945 (E_RNA) where: Base-Base interactions energy: -726.901 where: short stacking energy: -309.479 Base-Backbone interact. energy: 0.480 local terms energy: -318.330959 where: bonds (distance) C4'-P energy: -61.237 bonds (distance) P-C4' energy: -62.025 flat angles C4'-P-C4' energy: -78.556 flat angles P-C4'-P energy: -34.942 tors. eta vs tors. theta energy: -81.571 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -1008.100712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.100712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.079956 (E_RNA) where: Base-Base interactions energy: -724.670 where: short stacking energy: -302.532 Base-Backbone interact. energy: 0.916 local terms energy: -285.325600 where: bonds (distance) C4'-P energy: -68.427 bonds (distance) P-C4' energy: -45.462 flat angles C4'-P-C4' energy: -67.117 flat angles P-C4'-P energy: -34.188 tors. eta vs tors. theta energy: -70.131 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -1398.547026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.547026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.780927 (E_RNA) where: Base-Base interactions energy: -959.497 where: short stacking energy: -420.121 Base-Backbone interact. energy: -1.156 local terms energy: -438.127806 where: bonds (distance) C4'-P energy: -80.638 bonds (distance) P-C4' energy: -82.350 flat angles C4'-P-C4' energy: -84.702 flat angles P-C4'-P energy: -68.206 tors. eta vs tors. theta energy: -122.232 Dist. restrs. and SS energy: 0.234 (S_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: 274 Temperature: 0.950000 Total energy: -1329.511471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.511471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.430660 (E_RNA) where: Base-Base interactions energy: -916.032 where: short stacking energy: -404.004 Base-Backbone interact. energy: -1.072 local terms energy: -413.326899 where: bonds (distance) C4'-P energy: -71.489 bonds (distance) P-C4' energy: -78.201 flat angles C4'-P-C4' energy: -89.741 flat angles P-C4'-P energy: -58.613 tors. eta vs tors. theta energy: -115.283 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -1314.025927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.025927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.838266 (E_RNA) where: Base-Base interactions energy: -904.208 where: short stacking energy: -381.527 Base-Backbone interact. energy: 0.319 local terms energy: -411.948961 where: bonds (distance) C4'-P energy: -77.975 bonds (distance) P-C4' energy: -68.856 flat angles C4'-P-C4' energy: -95.197 flat angles P-C4'-P energy: -55.998 tors. eta vs tors. theta energy: -113.923 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -1239.235131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.235131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.736787 (E_RNA) where: Base-Base interactions energy: -854.006 where: short stacking energy: -358.238 Base-Backbone interact. energy: -0.668 local terms energy: -385.061918 where: bonds (distance) C4'-P energy: -73.667 bonds (distance) P-C4' energy: -75.173 flat angles C4'-P-C4' energy: -69.073 flat angles P-C4'-P energy: -62.665 tors. eta vs tors. theta energy: -104.484 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -1212.739172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.739172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.068535 (E_RNA) where: Base-Base interactions energy: -832.855 where: short stacking energy: -364.848 Base-Backbone interact. energy: -1.944 local terms energy: -378.269062 where: bonds (distance) C4'-P energy: -73.870 bonds (distance) P-C4' energy: -55.983 flat angles C4'-P-C4' energy: -81.088 flat angles P-C4'-P energy: -60.559 tors. eta vs tors. theta energy: -106.769 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -1175.114719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.114719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.583605 (E_RNA) where: Base-Base interactions energy: -819.127 where: short stacking energy: -358.241 Base-Backbone interact. energy: -0.427 local terms energy: -357.030488 where: bonds (distance) C4'-P energy: -56.392 bonds (distance) P-C4' energy: -67.526 flat angles C4'-P-C4' energy: -74.136 flat angles P-C4'-P energy: -58.449 tors. eta vs tors. theta energy: -100.527 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -1126.201138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.201138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.751246 (E_RNA) where: Base-Base interactions energy: -790.362 where: short stacking energy: -313.684 Base-Backbone interact. energy: 0.525 local terms energy: -336.913318 where: bonds (distance) C4'-P energy: -62.542 bonds (distance) P-C4' energy: -60.308 flat angles C4'-P-C4' energy: -77.481 flat angles P-C4'-P energy: -51.553 tors. eta vs tors. theta energy: -85.029 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -1109.280608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.280608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.373855 (E_RNA) where: Base-Base interactions energy: -763.129 where: short stacking energy: -345.257 Base-Backbone interact. energy: 0.211 local terms energy: -347.456214 where: bonds (distance) C4'-P energy: -63.572 bonds (distance) P-C4' energy: -57.949 flat angles C4'-P-C4' energy: -81.864 flat angles P-C4'-P energy: -52.763 tors. eta vs tors. theta energy: -91.308 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -1053.863234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.863234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.632514 (E_RNA) where: Base-Base interactions energy: -724.856 where: short stacking energy: -297.794 Base-Backbone interact. energy: -1.104 local terms energy: -329.671692 where: bonds (distance) C4'-P energy: -63.028 bonds (distance) P-C4' energy: -70.290 flat angles C4'-P-C4' energy: -77.794 flat angles P-C4'-P energy: -37.350 tors. eta vs tors. theta energy: -81.210 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -1032.271815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.271815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.381279 (E_RNA) where: Base-Base interactions energy: -722.778 where: short stacking energy: -280.894 Base-Backbone interact. energy: 0.449 local terms energy: -311.051958 where: bonds (distance) C4'-P energy: -49.733 bonds (distance) P-C4' energy: -66.086 flat angles C4'-P-C4' energy: -74.087 flat angles P-C4'-P energy: -46.964 tors. eta vs tors. theta energy: -74.181 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1407.248665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.248665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.969886 (E_RNA) where: Base-Base interactions energy: -973.273 where: short stacking energy: -413.958 Base-Backbone interact. energy: -1.443 local terms energy: -433.253620 where: bonds (distance) C4'-P energy: -77.286 bonds (distance) P-C4' energy: -73.940 flat angles C4'-P-C4' energy: -91.448 flat angles P-C4'-P energy: -69.076 tors. eta vs tors. theta energy: -121.504 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -1332.507083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.507083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.947621 (E_RNA) where: Base-Base interactions energy: -924.882 where: short stacking energy: -407.928 Base-Backbone interact. energy: -1.233 local terms energy: -406.832659 where: bonds (distance) C4'-P energy: -74.093 bonds (distance) P-C4' energy: -70.546 flat angles C4'-P-C4' energy: -80.735 flat angles P-C4'-P energy: -57.537 tors. eta vs tors. theta energy: -123.921 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -1283.814417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.814417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.961503 (E_RNA) where: Base-Base interactions energy: -909.794 where: short stacking energy: -392.583 Base-Backbone interact. energy: -0.238 local terms energy: -374.929560 where: bonds (distance) C4'-P energy: -65.100 bonds (distance) P-C4' energy: -77.056 flat angles C4'-P-C4' energy: -81.286 flat angles P-C4'-P energy: -42.671 tors. eta vs tors. theta energy: -108.816 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -1225.995143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.995143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.716261 (E_RNA) where: Base-Base interactions energy: -849.068 where: short stacking energy: -368.870 Base-Backbone interact. energy: -0.736 local terms energy: -376.912304 where: bonds (distance) C4'-P energy: -54.707 bonds (distance) P-C4' energy: -70.465 flat angles C4'-P-C4' energy: -85.801 flat angles P-C4'-P energy: -56.615 tors. eta vs tors. theta energy: -109.324 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -1177.405551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.405551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.050866 (E_RNA) where: Base-Base interactions energy: -823.353 where: short stacking energy: -343.652 Base-Backbone interact. energy: -1.611 local terms energy: -353.087034 where: bonds (distance) C4'-P energy: -67.888 bonds (distance) P-C4' energy: -65.170 flat angles C4'-P-C4' energy: -77.292 flat angles P-C4'-P energy: -45.371 tors. eta vs tors. theta energy: -97.366 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -1181.292091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.292091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.764885 (E_RNA) where: Base-Base interactions energy: -803.762 where: short stacking energy: -339.166 Base-Backbone interact. energy: -0.119 local terms energy: -377.883808 where: bonds (distance) C4'-P energy: -67.177 bonds (distance) P-C4' energy: -73.161 flat angles C4'-P-C4' energy: -79.166 flat angles P-C4'-P energy: -57.263 tors. eta vs tors. theta energy: -101.117 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -1093.593432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.593432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.784785 (E_RNA) where: Base-Base interactions energy: -767.814 where: short stacking energy: -330.835 Base-Backbone interact. energy: -0.858 local terms energy: -326.112393 where: bonds (distance) C4'-P energy: -47.772 bonds (distance) P-C4' energy: -67.500 flat angles C4'-P-C4' energy: -67.157 flat angles P-C4'-P energy: -47.734 tors. eta vs tors. theta energy: -95.951 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -1085.619921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.619921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.860253 (E_RNA) where: Base-Base interactions energy: -755.229 where: short stacking energy: -323.195 Base-Backbone interact. energy: -1.255 local terms energy: -330.376905 where: bonds (distance) C4'-P energy: -69.148 bonds (distance) P-C4' energy: -55.648 flat angles C4'-P-C4' energy: -65.178 flat angles P-C4'-P energy: -51.143 tors. eta vs tors. theta energy: -89.260 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -1078.655183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.655183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.653752 (E_RNA) where: Base-Base interactions energy: -734.361 where: short stacking energy: -308.112 Base-Backbone interact. energy: -1.336 local terms energy: -343.957009 where: bonds (distance) C4'-P energy: -71.467 bonds (distance) P-C4' energy: -70.374 flat angles C4'-P-C4' energy: -74.283 flat angles P-C4'-P energy: -36.464 tors. eta vs tors. theta energy: -91.368 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -1027.223334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.223334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.025505 (E_RNA) where: Base-Base interactions energy: -704.603 where: short stacking energy: -296.540 Base-Backbone interact. energy: -1.641 local terms energy: -321.781506 where: bonds (distance) C4'-P energy: -68.080 bonds (distance) P-C4' energy: -60.029 flat angles C4'-P-C4' energy: -76.897 flat angles P-C4'-P energy: -35.193 tors. eta vs tors. theta energy: -81.583 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1394.074028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.074028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.406696 (E_RNA) where: Base-Base interactions energy: -950.565 where: short stacking energy: -429.478 Base-Backbone interact. energy: -1.189 local terms energy: -442.652848 where: bonds (distance) C4'-P energy: -78.470 bonds (distance) P-C4' energy: -75.353 flat angles C4'-P-C4' energy: -89.803 flat angles P-C4'-P energy: -69.673 tors. eta vs tors. theta energy: -129.353 Dist. restrs. and SS energy: 0.333 (S_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: 276 Temperature: 0.950000 Total energy: -1351.175032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.175032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.049766 (E_RNA) where: Base-Base interactions energy: -934.075 where: short stacking energy: -413.373 Base-Backbone interact. energy: -1.208 local terms energy: -417.767435 where: bonds (distance) C4'-P energy: -73.277 bonds (distance) P-C4' energy: -75.619 flat angles C4'-P-C4' energy: -87.337 flat angles P-C4'-P energy: -55.927 tors. eta vs tors. theta energy: -125.606 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -1287.348649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.348649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.094583 (E_RNA) where: Base-Base interactions energy: -885.917 where: short stacking energy: -399.796 Base-Backbone interact. energy: -0.007 local terms energy: -402.169953 where: bonds (distance) C4'-P energy: -64.947 bonds (distance) P-C4' energy: -74.826 flat angles C4'-P-C4' energy: -79.215 flat angles P-C4'-P energy: -61.507 tors. eta vs tors. theta energy: -121.675 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -1229.235046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.235046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.323173 (E_RNA) where: Base-Base interactions energy: -855.459 where: short stacking energy: -360.678 Base-Backbone interact. energy: 0.974 local terms energy: -375.838162 where: bonds (distance) C4'-P energy: -64.122 bonds (distance) P-C4' energy: -69.923 flat angles C4'-P-C4' energy: -82.745 flat angles P-C4'-P energy: -47.770 tors. eta vs tors. theta energy: -111.278 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -1180.568939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.568939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.524432 (E_RNA) where: Base-Base interactions energy: -824.874 where: short stacking energy: -352.580 Base-Backbone interact. energy: -1.925 local terms energy: -354.724853 where: bonds (distance) C4'-P energy: -51.637 bonds (distance) P-C4' energy: -83.643 flat angles C4'-P-C4' energy: -79.918 flat angles P-C4'-P energy: -43.607 tors. eta vs tors. theta energy: -95.920 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -1155.028942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.028942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.600318 (E_RNA) where: Base-Base interactions energy: -817.174 where: short stacking energy: -334.122 Base-Backbone interact. energy: 1.833 local terms energy: -340.259676 where: bonds (distance) C4'-P energy: -58.550 bonds (distance) P-C4' energy: -70.901 flat angles C4'-P-C4' energy: -65.544 flat angles P-C4'-P energy: -53.246 tors. eta vs tors. theta energy: -92.018 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -1123.719863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.719863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.431518 (E_RNA) where: Base-Base interactions energy: -765.253 where: short stacking energy: -323.113 Base-Backbone interact. energy: -1.513 local terms energy: -357.665097 where: bonds (distance) C4'-P energy: -53.422 bonds (distance) P-C4' energy: -74.391 flat angles C4'-P-C4' energy: -84.310 flat angles P-C4'-P energy: -47.302 tors. eta vs tors. theta energy: -98.241 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -1086.393885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.393885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.689050 (E_RNA) where: Base-Base interactions energy: -746.913 where: short stacking energy: -315.540 Base-Backbone interact. energy: -0.767 local terms energy: -342.009303 where: bonds (distance) C4'-P energy: -46.142 bonds (distance) P-C4' energy: -74.438 flat angles C4'-P-C4' energy: -79.696 flat angles P-C4'-P energy: -55.514 tors. eta vs tors. theta energy: -86.219 Dist. restrs. and SS energy: 3.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -1067.078669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.078669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.193093 (E_RNA) where: Base-Base interactions energy: -749.887 where: short stacking energy: -317.498 Base-Backbone interact. energy: 1.232 local terms energy: -319.538380 where: bonds (distance) C4'-P energy: -52.192 bonds (distance) P-C4' energy: -69.396 flat angles C4'-P-C4' energy: -71.898 flat angles P-C4'-P energy: -38.169 tors. eta vs tors. theta energy: -87.883 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -1034.416167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.416167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.435456 (E_RNA) where: Base-Base interactions energy: -719.371 where: short stacking energy: -309.639 Base-Backbone interact. energy: 1.475 local terms energy: -317.538997 where: bonds (distance) C4'-P energy: -55.805 bonds (distance) P-C4' energy: -58.514 flat angles C4'-P-C4' energy: -61.653 flat angles P-C4'-P energy: -58.291 tors. eta vs tors. theta energy: -83.276 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -1399.595276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.595276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.308823 (E_RNA) where: Base-Base interactions energy: -983.879 where: short stacking energy: -449.366 Base-Backbone interact. energy: 0.957 local terms energy: -417.386907 where: bonds (distance) C4'-P energy: -57.962 bonds (distance) P-C4' energy: -75.501 flat angles C4'-P-C4' energy: -86.281 flat angles P-C4'-P energy: -64.753 tors. eta vs tors. theta energy: -132.891 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -1340.640757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.640757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.646519 (E_RNA) where: Base-Base interactions energy: -913.022 where: short stacking energy: -415.044 Base-Backbone interact. energy: -1.989 local terms energy: -426.635564 where: bonds (distance) C4'-P energy: -72.202 bonds (distance) P-C4' energy: -78.253 flat angles C4'-P-C4' energy: -93.195 flat angles P-C4'-P energy: -57.804 tors. eta vs tors. theta energy: -125.182 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -1282.228180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.228180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.103366 (E_RNA) where: Base-Base interactions energy: -891.771 where: short stacking energy: -402.833 Base-Backbone interact. energy: -0.831 local terms energy: -391.500945 where: bonds (distance) C4'-P energy: -59.921 bonds (distance) P-C4' energy: -84.940 flat angles C4'-P-C4' energy: -75.178 flat angles P-C4'-P energy: -53.532 tors. eta vs tors. theta energy: -117.929 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -1266.152366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.152366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.777034 (E_RNA) where: Base-Base interactions energy: -879.446 where: short stacking energy: -404.976 Base-Backbone interact. energy: -0.803 local terms energy: -386.527777 where: bonds (distance) C4'-P energy: -59.644 bonds (distance) P-C4' energy: -77.706 flat angles C4'-P-C4' energy: -76.975 flat angles P-C4'-P energy: -56.112 tors. eta vs tors. theta energy: -116.091 Dist. restrs. and SS energy: 0.625 (S_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: 277 Temperature: 1.100000 Total energy: -1192.171141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.171141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.124085 (E_RNA) where: Base-Base interactions energy: -831.311 where: short stacking energy: -347.590 Base-Backbone interact. energy: -1.197 local terms energy: -360.616278 where: bonds (distance) C4'-P energy: -60.649 bonds (distance) P-C4' energy: -73.433 flat angles C4'-P-C4' energy: -72.172 flat angles P-C4'-P energy: -54.025 tors. eta vs tors. theta energy: -100.337 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -1147.893965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.893965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.639602 (E_RNA) where: Base-Base interactions energy: -794.790 where: short stacking energy: -331.278 Base-Backbone interact. energy: 0.248 local terms energy: -354.098152 where: bonds (distance) C4'-P energy: -61.726 bonds (distance) P-C4' energy: -65.251 flat angles C4'-P-C4' energy: -73.719 flat angles P-C4'-P energy: -56.666 tors. eta vs tors. theta energy: -96.736 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -1138.322906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.322906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.143714 (E_RNA) where: Base-Base interactions energy: -767.993 where: short stacking energy: -344.203 Base-Backbone interact. energy: 2.140 local terms energy: -373.290792 where: bonds (distance) C4'-P energy: -66.737 bonds (distance) P-C4' energy: -70.191 flat angles C4'-P-C4' energy: -87.541 flat angles P-C4'-P energy: -50.828 tors. eta vs tors. theta energy: -97.994 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -1121.147825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.147825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.529516 (E_RNA) where: Base-Base interactions energy: -772.734 where: short stacking energy: -332.738 Base-Backbone interact. energy: 0.950 local terms energy: -350.745357 where: bonds (distance) C4'-P energy: -74.449 bonds (distance) P-C4' energy: -65.542 flat angles C4'-P-C4' energy: -73.146 flat angles P-C4'-P energy: -47.168 tors. eta vs tors. theta energy: -90.440 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -1077.062774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.062774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.856208 (E_RNA) where: Base-Base interactions energy: -766.341 where: short stacking energy: -307.802 Base-Backbone interact. energy: -1.228 local terms energy: -310.287569 where: bonds (distance) C4'-P energy: -66.170 bonds (distance) P-C4' energy: -46.869 flat angles C4'-P-C4' energy: -73.814 flat angles P-C4'-P energy: -48.193 tors. eta vs tors. theta energy: -75.241 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -1009.083061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.083061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.739393 (E_RNA) where: Base-Base interactions energy: -700.211 where: short stacking energy: -283.119 Base-Backbone interact. energy: -1.467 local terms energy: -309.061227 where: bonds (distance) C4'-P energy: -52.116 bonds (distance) P-C4' energy: -62.453 flat angles C4'-P-C4' energy: -61.090 flat angles P-C4'-P energy: -51.221 tors. eta vs tors. theta energy: -82.181 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1395.286863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.286863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.704474 (E_RNA) where: Base-Base interactions energy: -973.192 where: short stacking energy: -435.033 Base-Backbone interact. energy: 0.248 local terms energy: -422.760576 where: bonds (distance) C4'-P energy: -70.703 bonds (distance) P-C4' energy: -76.094 flat angles C4'-P-C4' energy: -83.589 flat angles P-C4'-P energy: -61.030 tors. eta vs tors. theta energy: -131.345 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -1369.891804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.891804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.521550 (E_RNA) where: Base-Base interactions energy: -928.014 where: short stacking energy: -426.077 Base-Backbone interact. energy: -0.418 local terms energy: -442.089821 where: bonds (distance) C4'-P energy: -84.372 bonds (distance) P-C4' energy: -87.280 flat angles C4'-P-C4' energy: -91.653 flat angles P-C4'-P energy: -53.675 tors. eta vs tors. theta energy: -125.110 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -1257.599566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.599566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.841062 (E_RNA) where: Base-Base interactions energy: -866.998 where: short stacking energy: -363.767 Base-Backbone interact. energy: -0.345 local terms energy: -390.498122 where: bonds (distance) C4'-P energy: -71.534 bonds (distance) P-C4' energy: -73.291 flat angles C4'-P-C4' energy: -75.509 flat angles P-C4'-P energy: -67.132 tors. eta vs tors. theta energy: -103.033 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -1234.776511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.776511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.453997 (E_RNA) where: Base-Base interactions energy: -857.003 where: short stacking energy: -385.617 Base-Backbone interact. energy: -1.266 local terms energy: -377.185442 where: bonds (distance) C4'-P energy: -66.731 bonds (distance) P-C4' energy: -60.569 flat angles C4'-P-C4' energy: -83.654 flat angles P-C4'-P energy: -55.861 tors. eta vs tors. theta energy: -110.370 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -1175.269871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.269871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.492890 (E_RNA) where: Base-Base interactions energy: -807.773 where: short stacking energy: -349.014 Base-Backbone interact. energy: 0.362 local terms energy: -373.081103 where: bonds (distance) C4'-P energy: -56.485 bonds (distance) P-C4' energy: -78.198 flat angles C4'-P-C4' energy: -79.689 flat angles P-C4'-P energy: -59.136 tors. eta vs tors. theta energy: -99.573 Dist. restrs. and SS energy: 5.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -1182.957094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.957094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.660164 (E_RNA) where: Base-Base interactions energy: -814.743 where: short stacking energy: -339.692 Base-Backbone interact. energy: -0.006 local terms energy: -368.911742 where: bonds (distance) C4'-P energy: -53.734 bonds (distance) P-C4' energy: -71.489 flat angles C4'-P-C4' energy: -84.814 flat angles P-C4'-P energy: -59.480 tors. eta vs tors. theta energy: -99.395 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -1142.758861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.758861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.910528 (E_RNA) where: Base-Base interactions energy: -783.708 where: short stacking energy: -328.264 Base-Backbone interact. energy: -0.130 local terms energy: -359.072810 where: bonds (distance) C4'-P energy: -60.231 bonds (distance) P-C4' energy: -71.925 flat angles C4'-P-C4' energy: -80.462 flat angles P-C4'-P energy: -49.184 tors. eta vs tors. theta energy: -97.269 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -1102.645444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.645444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.950912 (E_RNA) where: Base-Base interactions energy: -766.427 where: short stacking energy: -327.593 Base-Backbone interact. energy: -4.381 local terms energy: -333.142279 where: bonds (distance) C4'-P energy: -56.025 bonds (distance) P-C4' energy: -71.366 flat angles C4'-P-C4' energy: -58.687 flat angles P-C4'-P energy: -47.807 tors. eta vs tors. theta energy: -99.257 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -1062.735448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.735448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.410876 (E_RNA) where: Base-Base interactions energy: -740.203 where: short stacking energy: -309.536 Base-Backbone interact. energy: -0.544 local terms energy: -322.664535 where: bonds (distance) C4'-P energy: -70.320 bonds (distance) P-C4' energy: -59.113 flat angles C4'-P-C4' energy: -67.611 flat angles P-C4'-P energy: -47.200 tors. eta vs tors. theta energy: -78.420 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -1047.827732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.827732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.077436 (E_RNA) where: Base-Base interactions energy: -738.607 where: short stacking energy: -289.786 Base-Backbone interact. energy: -1.131 local terms energy: -309.340213 where: bonds (distance) C4'-P energy: -45.866 bonds (distance) P-C4' energy: -55.638 flat angles C4'-P-C4' energy: -78.540 flat angles P-C4'-P energy: -48.286 tors. eta vs tors. theta energy: -81.011 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1410.768210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.768210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.064004 (E_RNA) where: Base-Base interactions energy: -971.479 where: short stacking energy: -422.532 Base-Backbone interact. energy: 2.149 local terms energy: -441.734586 where: bonds (distance) C4'-P energy: -76.336 bonds (distance) P-C4' energy: -75.226 flat angles C4'-P-C4' energy: -93.581 flat angles P-C4'-P energy: -64.333 tors. eta vs tors. theta energy: -132.258 Dist. restrs. and SS energy: 0.296 (S_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: 279 Temperature: 0.950000 Total energy: -1332.000843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.000843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.699136 (E_RNA) where: Base-Base interactions energy: -921.186 where: short stacking energy: -414.881 Base-Backbone interact. energy: -0.932 local terms energy: -410.581627 where: bonds (distance) C4'-P energy: -55.193 bonds (distance) P-C4' energy: -80.933 flat angles C4'-P-C4' energy: -94.148 flat angles P-C4'-P energy: -57.522 tors. eta vs tors. theta energy: -122.784 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -1306.161100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.161100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.557763 (E_RNA) where: Base-Base interactions energy: -908.599 where: short stacking energy: -401.893 Base-Backbone interact. energy: -1.236 local terms energy: -396.722134 where: bonds (distance) C4'-P energy: -70.622 bonds (distance) P-C4' energy: -68.422 flat angles C4'-P-C4' energy: -80.594 flat angles P-C4'-P energy: -54.675 tors. eta vs tors. theta energy: -122.409 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -1238.640649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.640649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.110940 (E_RNA) where: Base-Base interactions energy: -868.980 where: short stacking energy: -394.150 Base-Backbone interact. energy: 1.714 local terms energy: -371.845673 where: bonds (distance) C4'-P energy: -59.230 bonds (distance) P-C4' energy: -53.545 flat angles C4'-P-C4' energy: -79.147 flat angles P-C4'-P energy: -60.609 tors. eta vs tors. theta energy: -119.315 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -1193.937047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.937047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.548954 (E_RNA) where: Base-Base interactions energy: -825.204 where: short stacking energy: -365.358 Base-Backbone interact. energy: -0.414 local terms energy: -368.930469 where: bonds (distance) C4'-P energy: -68.660 bonds (distance) P-C4' energy: -74.109 flat angles C4'-P-C4' energy: -79.270 flat angles P-C4'-P energy: -39.742 tors. eta vs tors. theta energy: -107.149 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -1172.952411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.952411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.055309 (E_RNA) where: Base-Base interactions energy: -793.182 where: short stacking energy: -321.989 Base-Backbone interact. energy: -3.354 local terms energy: -377.519041 where: bonds (distance) C4'-P energy: -77.246 bonds (distance) P-C4' energy: -60.568 flat angles C4'-P-C4' energy: -91.687 flat angles P-C4'-P energy: -52.867 tors. eta vs tors. theta energy: -95.151 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -1129.150088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.150088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.909501 (E_RNA) where: Base-Base interactions energy: -804.967 where: short stacking energy: -345.175 Base-Backbone interact. energy: -1.370 local terms energy: -323.572493 where: bonds (distance) C4'-P energy: -51.891 bonds (distance) P-C4' energy: -61.525 flat angles C4'-P-C4' energy: -65.679 flat angles P-C4'-P energy: -54.246 tors. eta vs tors. theta energy: -90.231 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -1153.423236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.423236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.077789 (E_RNA) where: Base-Base interactions energy: -794.011 where: short stacking energy: -336.701 Base-Backbone interact. energy: 0.220 local terms energy: -360.285841 where: bonds (distance) C4'-P energy: -61.447 bonds (distance) P-C4' energy: -63.223 flat angles C4'-P-C4' energy: -81.053 flat angles P-C4'-P energy: -57.956 tors. eta vs tors. theta energy: -96.606 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -1049.998131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.998131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.431953 (E_RNA) where: Base-Base interactions energy: -726.036 where: short stacking energy: -291.862 Base-Backbone interact. energy: -1.477 local terms energy: -323.919708 where: bonds (distance) C4'-P energy: -71.216 bonds (distance) P-C4' energy: -64.121 flat angles C4'-P-C4' energy: -56.915 flat angles P-C4'-P energy: -55.227 tors. eta vs tors. theta energy: -76.441 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -1051.394495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.394495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.579086 (E_RNA) where: Base-Base interactions energy: -717.727 where: short stacking energy: -297.118 Base-Backbone interact. energy: -1.821 local terms energy: -333.031510 where: bonds (distance) C4'-P energy: -59.707 bonds (distance) P-C4' energy: -60.887 flat angles C4'-P-C4' energy: -78.692 flat angles P-C4'-P energy: -44.603 tors. eta vs tors. theta energy: -89.143 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1399.865526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.865526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.090074 (E_RNA) where: Base-Base interactions energy: -963.493 where: short stacking energy: -424.851 Base-Backbone interact. energy: -0.566 local terms energy: -436.031343 where: bonds (distance) C4'-P energy: -78.477 bonds (distance) P-C4' energy: -72.378 flat angles C4'-P-C4' energy: -95.979 flat angles P-C4'-P energy: -58.388 tors. eta vs tors. theta energy: -130.810 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -1327.634013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.634013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.167319 (E_RNA) where: Base-Base interactions energy: -922.009 where: short stacking energy: -397.508 Base-Backbone interact. energy: 0.765 local terms energy: -406.923051 where: bonds (distance) C4'-P energy: -68.009 bonds (distance) P-C4' energy: -76.498 flat angles C4'-P-C4' energy: -91.045 flat angles P-C4'-P energy: -59.171 tors. eta vs tors. theta energy: -112.200 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -1310.353936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.353936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.177462 (E_RNA) where: Base-Base interactions energy: -906.241 where: short stacking energy: -396.274 Base-Backbone interact. energy: -1.588 local terms energy: -403.347792 where: bonds (distance) C4'-P energy: -73.346 bonds (distance) P-C4' energy: -69.349 flat angles C4'-P-C4' energy: -86.221 flat angles P-C4'-P energy: -61.418 tors. eta vs tors. theta energy: -113.014 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -1200.375323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.375323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.324349 (E_RNA) where: Base-Base interactions energy: -831.656 where: short stacking energy: -354.433 Base-Backbone interact. energy: 3.618 local terms energy: -373.286957 where: bonds (distance) C4'-P energy: -54.815 bonds (distance) P-C4' energy: -73.631 flat angles C4'-P-C4' energy: -85.705 flat angles P-C4'-P energy: -61.630 tors. eta vs tors. theta energy: -97.505 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -1203.780900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.780900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.009882 (E_RNA) where: Base-Base interactions energy: -817.285 where: short stacking energy: -364.098 Base-Backbone interact. energy: 0.152 local terms energy: -387.877036 where: bonds (distance) C4'-P energy: -71.102 bonds (distance) P-C4' energy: -76.012 flat angles C4'-P-C4' energy: -88.386 flat angles P-C4'-P energy: -50.031 tors. eta vs tors. theta energy: -102.347 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -1169.602793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.602793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.275468 (E_RNA) where: Base-Base interactions energy: -832.376 where: short stacking energy: -338.150 Base-Backbone interact. energy: -0.588 local terms energy: -337.312146 where: bonds (distance) C4'-P energy: -57.358 bonds (distance) P-C4' energy: -63.964 flat angles C4'-P-C4' energy: -79.908 flat angles P-C4'-P energy: -39.244 tors. eta vs tors. theta energy: -96.839 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -1143.959698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.959698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.528413 (E_RNA) where: Base-Base interactions energy: -804.046 where: short stacking energy: -355.015 Base-Backbone interact. energy: -0.128 local terms energy: -341.354346 where: bonds (distance) C4'-P energy: -58.166 bonds (distance) P-C4' energy: -61.390 flat angles C4'-P-C4' energy: -77.455 flat angles P-C4'-P energy: -41.828 tors. eta vs tors. theta energy: -102.515 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -1082.299047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.299047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.515240 (E_RNA) where: Base-Base interactions energy: -763.556 where: short stacking energy: -325.063 Base-Backbone interact. energy: 2.016 local terms energy: -321.974849 where: bonds (distance) C4'-P energy: -52.458 bonds (distance) P-C4' energy: -66.339 flat angles C4'-P-C4' energy: -59.290 flat angles P-C4'-P energy: -49.074 tors. eta vs tors. theta energy: -94.814 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -1060.697941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.697941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.859502 (E_RNA) where: Base-Base interactions energy: -744.232 where: short stacking energy: -313.798 Base-Backbone interact. energy: 1.460 local terms energy: -319.087501 where: bonds (distance) C4'-P energy: -39.036 bonds (distance) P-C4' energy: -63.585 flat angles C4'-P-C4' energy: -72.764 flat angles P-C4'-P energy: -52.718 tors. eta vs tors. theta energy: -90.984 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -1031.938038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.938038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.473350 (E_RNA) where: Base-Base interactions energy: -729.766 where: short stacking energy: -287.465 Base-Backbone interact. energy: 3.120 local terms energy: -305.827168 where: bonds (distance) C4'-P energy: -72.349 bonds (distance) P-C4' energy: -63.403 flat angles C4'-P-C4' energy: -68.248 flat angles P-C4'-P energy: -32.282 tors. eta vs tors. theta energy: -69.545 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1376.612149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.612149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.080791 (E_RNA) where: Base-Base interactions energy: -946.012 where: short stacking energy: -418.988 Base-Backbone interact. energy: -0.805 local terms energy: -430.263973 where: bonds (distance) C4'-P energy: -71.597 bonds (distance) P-C4' energy: -78.023 flat angles C4'-P-C4' energy: -92.415 flat angles P-C4'-P energy: -62.547 tors. eta vs tors. theta energy: -125.681 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -1326.442355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.442355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.046094 (E_RNA) where: Base-Base interactions energy: -910.225 where: short stacking energy: -397.939 Base-Backbone interact. energy: -0.554 local terms energy: -416.267093 where: bonds (distance) C4'-P energy: -57.665 bonds (distance) P-C4' energy: -79.614 flat angles C4'-P-C4' energy: -90.647 flat angles P-C4'-P energy: -67.202 tors. eta vs tors. theta energy: -121.139 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -1281.514603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.514603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.369755 (E_RNA) where: Base-Base interactions energy: -897.849 where: short stacking energy: -390.351 Base-Backbone interact. energy: 1.863 local terms energy: -387.383052 where: bonds (distance) C4'-P energy: -63.948 bonds (distance) P-C4' energy: -71.867 flat angles C4'-P-C4' energy: -88.161 flat angles P-C4'-P energy: -48.832 tors. eta vs tors. theta energy: -114.575 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -1250.300492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.300492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.265159 (E_RNA) where: Base-Base interactions energy: -866.049 where: short stacking energy: -377.873 Base-Backbone interact. energy: -1.142 local terms energy: -384.074361 where: bonds (distance) C4'-P energy: -61.028 bonds (distance) P-C4' energy: -68.032 flat angles C4'-P-C4' energy: -87.401 flat angles P-C4'-P energy: -48.294 tors. eta vs tors. theta energy: -119.318 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -1189.223491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.223491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.238299 (E_RNA) where: Base-Base interactions energy: -817.689 where: short stacking energy: -334.504 Base-Backbone interact. energy: -0.762 local terms energy: -371.787368 where: bonds (distance) C4'-P energy: -69.395 bonds (distance) P-C4' energy: -66.983 flat angles C4'-P-C4' energy: -82.714 flat angles P-C4'-P energy: -56.360 tors. eta vs tors. theta energy: -96.335 Dist. restrs. and SS energy: 1.015 (S_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: 281 Temperature: 1.150000 Total energy: -1165.009231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.009231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.629130 (E_RNA) where: Base-Base interactions energy: -800.391 where: short stacking energy: -339.735 Base-Backbone interact. energy: 0.607 local terms energy: -365.844820 where: bonds (distance) C4'-P energy: -63.763 bonds (distance) P-C4' energy: -72.031 flat angles C4'-P-C4' energy: -80.224 flat angles P-C4'-P energy: -52.993 tors. eta vs tors. theta energy: -96.834 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -1127.199148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.199148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.082774 (E_RNA) where: Base-Base interactions energy: -797.316 where: short stacking energy: -337.729 Base-Backbone interact. energy: 1.555 local terms energy: -332.321551 where: bonds (distance) C4'-P energy: -55.685 bonds (distance) P-C4' energy: -69.522 flat angles C4'-P-C4' energy: -75.535 flat angles P-C4'-P energy: -47.969 tors. eta vs tors. theta energy: -83.610 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -1099.063481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.063481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.676801 (E_RNA) where: Base-Base interactions energy: -781.036 where: short stacking energy: -338.282 Base-Backbone interact. energy: 0.955 local terms energy: -319.595530 where: bonds (distance) C4'-P energy: -66.662 bonds (distance) P-C4' energy: -53.403 flat angles C4'-P-C4' energy: -66.296 flat angles P-C4'-P energy: -39.582 tors. eta vs tors. theta energy: -93.653 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -1074.655989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.655989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.437523 (E_RNA) where: Base-Base interactions energy: -754.804 where: short stacking energy: -319.226 Base-Backbone interact. energy: -1.187 local terms energy: -319.445992 where: bonds (distance) C4'-P energy: -53.373 bonds (distance) P-C4' energy: -64.020 flat angles C4'-P-C4' energy: -69.483 flat angles P-C4'-P energy: -42.978 tors. eta vs tors. theta energy: -89.591 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -1051.521154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.521154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.280981 (E_RNA) where: Base-Base interactions energy: -731.302 where: short stacking energy: -291.497 Base-Backbone interact. energy: -0.656 local terms energy: -320.323098 where: bonds (distance) C4'-P energy: -56.768 bonds (distance) P-C4' energy: -68.838 flat angles C4'-P-C4' energy: -70.222 flat angles P-C4'-P energy: -44.937 tors. eta vs tors. theta energy: -79.558 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1396.213428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.213428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.766461 (E_RNA) where: Base-Base interactions energy: -976.106 where: short stacking energy: -440.372 Base-Backbone interact. energy: -1.327 local terms energy: -419.333620 where: bonds (distance) C4'-P energy: -64.821 bonds (distance) P-C4' energy: -76.721 flat angles C4'-P-C4' energy: -86.856 flat angles P-C4'-P energy: -59.745 tors. eta vs tors. theta energy: -131.190 Dist. restrs. and SS energy: 0.553 (S_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: 282 Temperature: 0.950000 Total energy: -1339.615817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.615817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.435613 (E_RNA) where: Base-Base interactions energy: -921.097 where: short stacking energy: -406.702 Base-Backbone interact. energy: 1.109 local terms energy: -420.446856 where: bonds (distance) C4'-P energy: -81.351 bonds (distance) P-C4' energy: -72.822 flat angles C4'-P-C4' energy: -91.382 flat angles P-C4'-P energy: -56.993 tors. eta vs tors. theta energy: -117.899 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -1294.140296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.140296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.387264 (E_RNA) where: Base-Base interactions energy: -882.807 where: short stacking energy: -374.906 Base-Backbone interact. energy: -0.265 local terms energy: -411.314851 where: bonds (distance) C4'-P energy: -71.862 bonds (distance) P-C4' energy: -76.983 flat angles C4'-P-C4' energy: -86.942 flat angles P-C4'-P energy: -59.839 tors. eta vs tors. theta energy: -115.689 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -1239.616294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.616294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.818766 (E_RNA) where: Base-Base interactions energy: -860.073 where: short stacking energy: -385.724 Base-Backbone interact. energy: -2.868 local terms energy: -377.878346 where: bonds (distance) C4'-P energy: -64.728 bonds (distance) P-C4' energy: -55.999 flat angles C4'-P-C4' energy: -84.734 flat angles P-C4'-P energy: -57.413 tors. eta vs tors. theta energy: -115.004 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -1195.054861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.054861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.494971 (E_RNA) where: Base-Base interactions energy: -814.108 where: short stacking energy: -359.565 Base-Backbone interact. energy: -0.869 local terms energy: -380.518338 where: bonds (distance) C4'-P energy: -66.810 bonds (distance) P-C4' energy: -68.402 flat angles C4'-P-C4' energy: -82.586 flat angles P-C4'-P energy: -54.018 tors. eta vs tors. theta energy: -108.702 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -1167.973771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.973771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.931643 (E_RNA) where: Base-Base interactions energy: -812.843 where: short stacking energy: -350.978 Base-Backbone interact. energy: -1.774 local terms energy: -354.314246 where: bonds (distance) C4'-P energy: -69.415 bonds (distance) P-C4' energy: -63.257 flat angles C4'-P-C4' energy: -73.711 flat angles P-C4'-P energy: -50.812 tors. eta vs tors. theta energy: -97.119 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -1117.798279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.798279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.565172 (E_RNA) where: Base-Base interactions energy: -783.467 where: short stacking energy: -316.241 Base-Backbone interact. energy: -0.341 local terms energy: -334.757546 where: bonds (distance) C4'-P energy: -72.681 bonds (distance) P-C4' energy: -42.491 flat angles C4'-P-C4' energy: -76.769 flat angles P-C4'-P energy: -62.624 tors. eta vs tors. theta energy: -80.192 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -1066.604297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.604297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.053112 (E_RNA) where: Base-Base interactions energy: -741.077 where: short stacking energy: -306.681 Base-Backbone interact. energy: -1.369 local terms energy: -324.607316 where: bonds (distance) C4'-P energy: -60.600 bonds (distance) P-C4' energy: -62.483 flat angles C4'-P-C4' energy: -78.480 flat angles P-C4'-P energy: -47.459 tors. eta vs tors. theta energy: -75.585 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -1066.559540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.559540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.605515 (E_RNA) where: Base-Base interactions energy: -734.656 where: short stacking energy: -311.629 Base-Backbone interact. energy: 0.180 local terms energy: -333.129585 where: bonds (distance) C4'-P energy: -53.760 bonds (distance) P-C4' energy: -68.367 flat angles C4'-P-C4' energy: -79.683 flat angles P-C4'-P energy: -48.907 tors. eta vs tors. theta energy: -82.413 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -1036.952555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.952555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.637293 (E_RNA) where: Base-Base interactions energy: -743.660 where: short stacking energy: -315.530 Base-Backbone interact. energy: 0.861 local terms energy: -294.838832 where: bonds (distance) C4'-P energy: -53.337 bonds (distance) P-C4' energy: -50.978 flat angles C4'-P-C4' energy: -75.249 flat angles P-C4'-P energy: -39.168 tors. eta vs tors. theta energy: -76.107 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1389.716176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.716176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.408906 (E_RNA) where: Base-Base interactions energy: -960.310 where: short stacking energy: -434.562 Base-Backbone interact. energy: -1.391 local terms energy: -428.708498 where: bonds (distance) C4'-P energy: -78.490 bonds (distance) P-C4' energy: -75.241 flat angles C4'-P-C4' energy: -87.853 flat angles P-C4'-P energy: -59.938 tors. eta vs tors. theta energy: -127.187 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -1313.072327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.072327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.866009 (E_RNA) where: Base-Base interactions energy: -906.667 where: short stacking energy: -415.892 Base-Backbone interact. energy: -1.139 local terms energy: -406.059607 where: bonds (distance) C4'-P energy: -76.701 bonds (distance) P-C4' energy: -74.268 flat angles C4'-P-C4' energy: -81.343 flat angles P-C4'-P energy: -57.957 tors. eta vs tors. theta energy: -115.791 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -1309.773941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.773941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.747656 (E_RNA) where: Base-Base interactions energy: -923.344 where: short stacking energy: -397.212 Base-Backbone interact. energy: 7.081 local terms energy: -394.485304 where: bonds (distance) C4'-P energy: -59.310 bonds (distance) P-C4' energy: -68.559 flat angles C4'-P-C4' energy: -90.802 flat angles P-C4'-P energy: -59.389 tors. eta vs tors. theta energy: -116.426 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -1259.118179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.118179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.944225 (E_RNA) where: Base-Base interactions energy: -873.147 where: short stacking energy: -392.459 Base-Backbone interact. energy: -1.180 local terms energy: -385.617220 where: bonds (distance) C4'-P energy: -76.834 bonds (distance) P-C4' energy: -69.422 flat angles C4'-P-C4' energy: -80.754 flat angles P-C4'-P energy: -47.240 tors. eta vs tors. theta energy: -111.367 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -1164.797647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.797647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.146930 (E_RNA) where: Base-Base interactions energy: -773.946 where: short stacking energy: -331.693 Base-Backbone interact. energy: -2.161 local terms energy: -390.039814 where: bonds (distance) C4'-P energy: -79.735 bonds (distance) P-C4' energy: -69.148 flat angles C4'-P-C4' energy: -90.803 flat angles P-C4'-P energy: -53.159 tors. eta vs tors. theta energy: -97.195 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -1156.701947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.701947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.725433 (E_RNA) where: Base-Base interactions energy: -805.416 where: short stacking energy: -345.663 Base-Backbone interact. energy: 0.546 local terms energy: -352.856077 where: bonds (distance) C4'-P energy: -60.480 bonds (distance) P-C4' energy: -61.500 flat angles C4'-P-C4' energy: -83.006 flat angles P-C4'-P energy: -46.100 tors. eta vs tors. theta energy: -101.770 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -1111.040824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.040824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.560407 (E_RNA) where: Base-Base interactions energy: -785.514 where: short stacking energy: -318.916 Base-Backbone interact. energy: -1.090 local terms energy: -324.956701 where: bonds (distance) C4'-P energy: -44.745 bonds (distance) P-C4' energy: -75.805 flat angles C4'-P-C4' energy: -73.845 flat angles P-C4'-P energy: -50.029 tors. eta vs tors. theta energy: -80.533 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -1092.301048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.301048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.913459 (E_RNA) where: Base-Base interactions energy: -780.448 where: short stacking energy: -337.932 Base-Backbone interact. energy: -0.853 local terms energy: -311.612739 where: bonds (distance) C4'-P energy: -44.782 bonds (distance) P-C4' energy: -54.845 flat angles C4'-P-C4' energy: -71.781 flat angles P-C4'-P energy: -46.612 tors. eta vs tors. theta energy: -93.592 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -1073.996676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.996676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.512258 (E_RNA) where: Base-Base interactions energy: -742.355 where: short stacking energy: -308.777 Base-Backbone interact. energy: 0.969 local terms energy: -333.126397 where: bonds (distance) C4'-P energy: -64.307 bonds (distance) P-C4' energy: -69.762 flat angles C4'-P-C4' energy: -64.303 flat angles P-C4'-P energy: -48.426 tors. eta vs tors. theta energy: -86.328 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -1022.193485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.193485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.844998 (E_RNA) where: Base-Base interactions energy: -731.294 where: short stacking energy: -301.633 Base-Backbone interact. energy: 6.631 local terms energy: -298.182179 where: bonds (distance) C4'-P energy: -57.534 bonds (distance) P-C4' energy: -55.449 flat angles C4'-P-C4' energy: -63.987 flat angles P-C4'-P energy: -42.518 tors. eta vs tors. theta energy: -78.694 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1388.623516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.623516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.211326 (E_RNA) where: Base-Base interactions energy: -962.308 where: short stacking energy: -428.876 Base-Backbone interact. energy: -2.980 local terms energy: -423.922906 where: bonds (distance) C4'-P energy: -72.104 bonds (distance) P-C4' energy: -73.576 flat angles C4'-P-C4' energy: -89.145 flat angles P-C4'-P energy: -63.242 tors. eta vs tors. theta energy: -125.857 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -1333.296709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.296709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.177067 (E_RNA) where: Base-Base interactions energy: -918.415 where: short stacking energy: -421.800 Base-Backbone interact. energy: -0.582 local terms energy: -415.180284 where: bonds (distance) C4'-P energy: -77.490 bonds (distance) P-C4' energy: -81.312 flat angles C4'-P-C4' energy: -81.157 flat angles P-C4'-P energy: -56.555 tors. eta vs tors. theta energy: -118.667 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -1321.215085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.215085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.460173 (E_RNA) where: Base-Base interactions energy: -918.921 where: short stacking energy: -387.070 Base-Backbone interact. energy: 3.334 local terms energy: -405.873097 where: bonds (distance) C4'-P energy: -70.744 bonds (distance) P-C4' energy: -70.460 flat angles C4'-P-C4' energy: -86.338 flat angles P-C4'-P energy: -62.294 tors. eta vs tors. theta energy: -116.037 Dist. restrs. and SS energy: 0.245 (S_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: 284 Temperature: 1.050000 Total energy: -1251.991985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.991985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.751473 (E_RNA) where: Base-Base interactions energy: -853.456 where: short stacking energy: -385.616 Base-Backbone interact. energy: -0.963 local terms energy: -398.332262 where: bonds (distance) C4'-P energy: -80.920 bonds (distance) P-C4' energy: -68.669 flat angles C4'-P-C4' energy: -77.441 flat angles P-C4'-P energy: -56.211 tors. eta vs tors. theta energy: -115.091 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -1213.476413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.476413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.335068 (E_RNA) where: Base-Base interactions energy: -866.487 where: short stacking energy: -368.402 Base-Backbone interact. energy: 2.962 local terms energy: -350.810303 where: bonds (distance) C4'-P energy: -52.890 bonds (distance) P-C4' energy: -64.748 flat angles C4'-P-C4' energy: -73.751 flat angles P-C4'-P energy: -50.514 tors. eta vs tors. theta energy: -108.907 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -1179.528635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.528635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.095336 (E_RNA) where: Base-Base interactions energy: -830.510 where: short stacking energy: -352.473 Base-Backbone interact. energy: -0.780 local terms energy: -349.805690 where: bonds (distance) C4'-P energy: -59.084 bonds (distance) P-C4' energy: -71.010 flat angles C4'-P-C4' energy: -66.903 flat angles P-C4'-P energy: -47.175 tors. eta vs tors. theta energy: -105.634 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -1126.590443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.590443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.448194 (E_RNA) where: Base-Base interactions energy: -785.419 where: short stacking energy: -330.245 Base-Backbone interact. energy: -0.867 local terms energy: -341.162273 where: bonds (distance) C4'-P energy: -61.581 bonds (distance) P-C4' energy: -57.473 flat angles C4'-P-C4' energy: -84.298 flat angles P-C4'-P energy: -49.746 tors. eta vs tors. theta energy: -88.064 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -1099.268218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.268218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.694770 (E_RNA) where: Base-Base interactions energy: -745.372 where: short stacking energy: -314.694 Base-Backbone interact. energy: -0.671 local terms energy: -353.651951 where: bonds (distance) C4'-P energy: -70.745 bonds (distance) P-C4' energy: -62.464 flat angles C4'-P-C4' energy: -80.552 flat angles P-C4'-P energy: -51.551 tors. eta vs tors. theta energy: -88.340 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -1063.358245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.358245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.912560 (E_RNA) where: Base-Base interactions energy: -756.904 where: short stacking energy: -320.046 Base-Backbone interact. energy: 5.115 local terms energy: -312.122871 where: bonds (distance) C4'-P energy: -67.530 bonds (distance) P-C4' energy: -43.296 flat angles C4'-P-C4' energy: -72.755 flat angles P-C4'-P energy: -39.619 tors. eta vs tors. theta energy: -88.924 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -1007.939787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.939787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.529119 (E_RNA) where: Base-Base interactions energy: -711.399 where: short stacking energy: -285.534 Base-Backbone interact. energy: 2.602 local terms energy: -299.731946 where: bonds (distance) C4'-P energy: -44.023 bonds (distance) P-C4' energy: -59.132 flat angles C4'-P-C4' energy: -67.028 flat angles P-C4'-P energy: -52.047 tors. eta vs tors. theta energy: -77.501 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1405.004174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.004174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.315444 (E_RNA) where: Base-Base interactions energy: -958.246 where: short stacking energy: -416.450 Base-Backbone interact. energy: -0.215 local terms energy: -447.854374 where: bonds (distance) C4'-P energy: -81.645 bonds (distance) P-C4' energy: -80.602 flat angles C4'-P-C4' energy: -91.286 flat angles P-C4'-P energy: -65.040 tors. eta vs tors. theta energy: -129.282 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -1334.227046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.227046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.572859 (E_RNA) where: Base-Base interactions energy: -903.647 where: short stacking energy: -402.143 Base-Backbone interact. energy: -0.042 local terms energy: -430.883116 where: bonds (distance) C4'-P energy: -74.177 bonds (distance) P-C4' energy: -80.668 flat angles C4'-P-C4' energy: -87.546 flat angles P-C4'-P energy: -67.257 tors. eta vs tors. theta energy: -121.235 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -1314.885652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.885652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.110911 (E_RNA) where: Base-Base interactions energy: -909.473 where: short stacking energy: -404.024 Base-Backbone interact. energy: -0.878 local terms energy: -404.759511 where: bonds (distance) C4'-P energy: -78.365 bonds (distance) P-C4' energy: -76.241 flat angles C4'-P-C4' energy: -80.937 flat angles P-C4'-P energy: -55.373 tors. eta vs tors. theta energy: -113.844 Dist. restrs. and SS energy: 0.225 (S_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: 285 Temperature: 1.050000 Total energy: -1235.379268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.379268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.799626 (E_RNA) where: Base-Base interactions energy: -834.244 where: short stacking energy: -356.665 Base-Backbone interact. energy: -0.716 local terms energy: -400.840062 where: bonds (distance) C4'-P energy: -85.587 bonds (distance) P-C4' energy: -81.292 flat angles C4'-P-C4' energy: -74.917 flat angles P-C4'-P energy: -49.249 tors. eta vs tors. theta energy: -109.796 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -1240.890028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.890028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.379577 (E_RNA) where: Base-Base interactions energy: -850.003 where: short stacking energy: -367.117 Base-Backbone interact. energy: -0.937 local terms energy: -390.439542 where: bonds (distance) C4'-P energy: -77.691 bonds (distance) P-C4' energy: -68.977 flat angles C4'-P-C4' energy: -79.335 flat angles P-C4'-P energy: -56.293 tors. eta vs tors. theta energy: -108.143 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -1165.313638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.313638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.916460 (E_RNA) where: Base-Base interactions energy: -818.100 where: short stacking energy: -328.579 Base-Backbone interact. energy: 0.592 local terms energy: -348.407813 where: bonds (distance) C4'-P energy: -65.260 bonds (distance) P-C4' energy: -67.130 flat angles C4'-P-C4' energy: -75.925 flat angles P-C4'-P energy: -49.438 tors. eta vs tors. theta energy: -90.655 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -1102.989411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.989411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.720826 (E_RNA) where: Base-Base interactions energy: -778.078 where: short stacking energy: -322.005 Base-Backbone interact. energy: -0.077 local terms energy: -325.566658 where: bonds (distance) C4'-P energy: -67.274 bonds (distance) P-C4' energy: -64.875 flat angles C4'-P-C4' energy: -66.272 flat angles P-C4'-P energy: -48.579 tors. eta vs tors. theta energy: -78.566 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -1080.316950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.316950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.467134 (E_RNA) where: Base-Base interactions energy: -760.451 where: short stacking energy: -318.992 Base-Backbone interact. energy: -0.759 local terms energy: -320.256980 where: bonds (distance) C4'-P energy: -52.939 bonds (distance) P-C4' energy: -58.423 flat angles C4'-P-C4' energy: -73.987 flat angles P-C4'-P energy: -52.717 tors. eta vs tors. theta energy: -82.191 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -1088.899392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.899392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.723964 (E_RNA) where: Base-Base interactions energy: -753.853 where: short stacking energy: -311.947 Base-Backbone interact. energy: -0.521 local terms energy: -335.349786 where: bonds (distance) C4'-P energy: -62.704 bonds (distance) P-C4' energy: -74.730 flat angles C4'-P-C4' energy: -63.490 flat angles P-C4'-P energy: -42.708 tors. eta vs tors. theta energy: -91.717 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -1020.816388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.816388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.700050 (E_RNA) where: Base-Base interactions energy: -721.464 where: short stacking energy: -292.807 Base-Backbone interact. energy: -1.332 local terms energy: -298.904852 where: bonds (distance) C4'-P energy: -44.411 bonds (distance) P-C4' energy: -47.211 flat angles C4'-P-C4' energy: -71.428 flat angles P-C4'-P energy: -50.941 tors. eta vs tors. theta energy: -84.914 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1430.299364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.299364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.662204 (E_RNA) where: Base-Base interactions energy: -992.360 where: short stacking energy: -442.323 Base-Backbone interact. energy: -1.179 local terms energy: -439.123387 where: bonds (distance) C4'-P energy: -78.595 bonds (distance) P-C4' energy: -69.953 flat angles C4'-P-C4' energy: -95.599 flat angles P-C4'-P energy: -64.103 tors. eta vs tors. theta energy: -130.874 Dist. restrs. and SS energy: 2.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -1338.004688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.004688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.594005 (E_RNA) where: Base-Base interactions energy: -917.276 where: short stacking energy: -418.249 Base-Backbone interact. energy: -0.861 local terms energy: -420.456898 where: bonds (distance) C4'-P energy: -73.511 bonds (distance) P-C4' energy: -73.588 flat angles C4'-P-C4' energy: -80.230 flat angles P-C4'-P energy: -64.806 tors. eta vs tors. theta energy: -128.321 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -1308.307034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.307034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.901544 (E_RNA) where: Base-Base interactions energy: -897.704 where: short stacking energy: -415.836 Base-Backbone interact. energy: -0.965 local terms energy: -410.232472 where: bonds (distance) C4'-P energy: -70.755 bonds (distance) P-C4' energy: -87.628 flat angles C4'-P-C4' energy: -85.304 flat angles P-C4'-P energy: -44.057 tors. eta vs tors. theta energy: -122.487 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -1240.012315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.012315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.883773 (E_RNA) where: Base-Base interactions energy: -849.367 where: short stacking energy: -362.988 Base-Backbone interact. energy: 0.521 local terms energy: -392.038252 where: bonds (distance) C4'-P energy: -59.626 bonds (distance) P-C4' energy: -67.672 flat angles C4'-P-C4' energy: -94.953 flat angles P-C4'-P energy: -61.632 tors. eta vs tors. theta energy: -108.156 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -1190.918676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.918676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.436584 (E_RNA) where: Base-Base interactions energy: -841.191 where: short stacking energy: -345.354 Base-Backbone interact. energy: 3.274 local terms energy: -353.520275 where: bonds (distance) C4'-P energy: -69.263 bonds (distance) P-C4' energy: -50.673 flat angles C4'-P-C4' energy: -85.167 flat angles P-C4'-P energy: -51.807 tors. eta vs tors. theta energy: -96.610 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -1170.096527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.096527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.824734 (E_RNA) where: Base-Base interactions energy: -801.483 where: short stacking energy: -347.386 Base-Backbone interact. energy: -0.344 local terms energy: -368.997910 where: bonds (distance) C4'-P energy: -62.921 bonds (distance) P-C4' energy: -67.624 flat angles C4'-P-C4' energy: -84.991 flat angles P-C4'-P energy: -55.383 tors. eta vs tors. theta energy: -98.078 Dist. restrs. and SS energy: 0.728 (S_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: 286 Temperature: 1.200000 Total energy: -1099.032343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.032343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.381207 (E_RNA) where: Base-Base interactions energy: -757.928 where: short stacking energy: -328.841 Base-Backbone interact. energy: -0.790 local terms energy: -341.662832 where: bonds (distance) C4'-P energy: -72.673 bonds (distance) P-C4' energy: -62.670 flat angles C4'-P-C4' energy: -73.014 flat angles P-C4'-P energy: -45.830 tors. eta vs tors. theta energy: -87.477 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -1059.198415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.198415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.863112 (E_RNA) where: Base-Base interactions energy: -721.388 where: short stacking energy: -305.497 Base-Backbone interact. energy: 1.910 local terms energy: -340.385385 where: bonds (distance) C4'-P energy: -57.641 bonds (distance) P-C4' energy: -75.777 flat angles C4'-P-C4' energy: -76.704 flat angles P-C4'-P energy: -48.082 tors. eta vs tors. theta energy: -82.182 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -1073.692377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.692377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.329048 (E_RNA) where: Base-Base interactions energy: -747.482 where: short stacking energy: -301.169 Base-Backbone interact. energy: -0.239 local terms energy: -326.608286 where: bonds (distance) C4'-P energy: -59.124 bonds (distance) P-C4' energy: -59.102 flat angles C4'-P-C4' energy: -73.697 flat angles P-C4'-P energy: -46.188 tors. eta vs tors. theta energy: -88.497 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -1058.661742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.661742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.392152 (E_RNA) where: Base-Base interactions energy: -759.263 where: short stacking energy: -320.809 Base-Backbone interact. energy: 1.061 local terms energy: -306.190291 where: bonds (distance) C4'-P energy: -61.242 bonds (distance) P-C4' energy: -47.550 flat angles C4'-P-C4' energy: -63.285 flat angles P-C4'-P energy: -45.015 tors. eta vs tors. theta energy: -89.098 Dist. restrs. and SS energy: 5.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -1412.855025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.855025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.175342 (E_RNA) where: Base-Base interactions energy: -964.571 where: short stacking energy: -429.975 Base-Backbone interact. energy: -0.699 local terms energy: -448.904901 where: bonds (distance) C4'-P energy: -75.493 bonds (distance) P-C4' energy: -81.664 flat angles C4'-P-C4' energy: -93.937 flat angles P-C4'-P energy: -63.564 tors. eta vs tors. theta energy: -134.246 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -1322.882155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.882155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.107495 (E_RNA) where: Base-Base interactions energy: -901.696 where: short stacking energy: -402.134 Base-Backbone interact. energy: -0.525 local terms energy: -420.886100 where: bonds (distance) C4'-P energy: -73.732 bonds (distance) P-C4' energy: -70.786 flat angles C4'-P-C4' energy: -86.881 flat angles P-C4'-P energy: -61.889 tors. eta vs tors. theta energy: -127.599 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -1292.656357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.656357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.416267 (E_RNA) where: Base-Base interactions energy: -884.532 where: short stacking energy: -401.860 Base-Backbone interact. energy: -0.845 local terms energy: -408.039601 where: bonds (distance) C4'-P energy: -73.674 bonds (distance) P-C4' energy: -75.675 flat angles C4'-P-C4' energy: -90.038 flat angles P-C4'-P energy: -55.269 tors. eta vs tors. theta energy: -113.384 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -1220.008944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.008944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.380322 (E_RNA) where: Base-Base interactions energy: -846.555 where: short stacking energy: -356.676 Base-Backbone interact. energy: -0.971 local terms energy: -373.854339 where: bonds (distance) C4'-P energy: -66.084 bonds (distance) P-C4' energy: -74.077 flat angles C4'-P-C4' energy: -74.273 flat angles P-C4'-P energy: -52.830 tors. eta vs tors. theta energy: -106.591 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -1175.846641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.846641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.446806 (E_RNA) where: Base-Base interactions energy: -818.715 where: short stacking energy: -351.160 Base-Backbone interact. energy: 0.051 local terms energy: -358.783347 where: bonds (distance) C4'-P energy: -61.454 bonds (distance) P-C4' energy: -75.813 flat angles C4'-P-C4' energy: -75.354 flat angles P-C4'-P energy: -49.691 tors. eta vs tors. theta energy: -96.472 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -1155.121784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.121784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.696424 (E_RNA) where: Base-Base interactions energy: -809.842 where: short stacking energy: -352.493 Base-Backbone interact. energy: 0.266 local terms energy: -346.120718 where: bonds (distance) C4'-P energy: -50.803 bonds (distance) P-C4' energy: -62.985 flat angles C4'-P-C4' energy: -74.421 flat angles P-C4'-P energy: -58.664 tors. eta vs tors. theta energy: -99.247 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -1194.322441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.322441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.834639 (E_RNA) where: Base-Base interactions energy: -834.535 where: short stacking energy: -340.392 Base-Backbone interact. energy: -0.579 local terms energy: -360.720681 where: bonds (distance) C4'-P energy: -66.414 bonds (distance) P-C4' energy: -74.534 flat angles C4'-P-C4' energy: -69.067 flat angles P-C4'-P energy: -49.045 tors. eta vs tors. theta energy: -101.662 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -1077.244929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.244929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.164028 (E_RNA) where: Base-Base interactions energy: -732.224 where: short stacking energy: -302.151 Base-Backbone interact. energy: -1.312 local terms energy: -344.628080 where: bonds (distance) C4'-P energy: -59.432 bonds (distance) P-C4' energy: -66.275 flat angles C4'-P-C4' energy: -74.173 flat angles P-C4'-P energy: -62.770 tors. eta vs tors. theta energy: -81.978 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -1036.568695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.568695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.337282 (E_RNA) where: Base-Base interactions energy: -726.725 where: short stacking energy: -292.917 Base-Backbone interact. energy: -1.824 local terms energy: -308.788703 where: bonds (distance) C4'-P energy: -55.673 bonds (distance) P-C4' energy: -60.711 flat angles C4'-P-C4' energy: -68.908 flat angles P-C4'-P energy: -49.779 tors. eta vs tors. theta energy: -73.718 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -1020.548034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.548034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.683850 (E_RNA) where: Base-Base interactions energy: -711.721 where: short stacking energy: -288.069 Base-Backbone interact. energy: -0.873 local terms energy: -309.089783 where: bonds (distance) C4'-P energy: -50.517 bonds (distance) P-C4' energy: -60.235 flat angles C4'-P-C4' energy: -74.033 flat angles P-C4'-P energy: -53.984 tors. eta vs tors. theta energy: -70.322 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1428.561586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.561586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.231738 (E_RNA) where: Base-Base interactions energy: -982.483 where: short stacking energy: -439.565 Base-Backbone interact. energy: -0.587 local terms energy: -446.162000 where: bonds (distance) C4'-P energy: -69.904 bonds (distance) P-C4' energy: -83.908 flat angles C4'-P-C4' energy: -93.563 flat angles P-C4'-P energy: -69.082 tors. eta vs tors. theta energy: -129.704 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -1308.342150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.342150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.149805 (E_RNA) where: Base-Base interactions energy: -879.385 where: short stacking energy: -386.471 Base-Backbone interact. energy: -1.258 local terms energy: -428.506916 where: bonds (distance) C4'-P energy: -84.161 bonds (distance) P-C4' energy: -82.702 flat angles C4'-P-C4' energy: -81.649 flat angles P-C4'-P energy: -59.395 tors. eta vs tors. theta energy: -120.600 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -1276.497458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.497458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.995526 (E_RNA) where: Base-Base interactions energy: -881.719 where: short stacking energy: -392.581 Base-Backbone interact. energy: -0.586 local terms energy: -394.691081 where: bonds (distance) C4'-P energy: -70.608 bonds (distance) P-C4' energy: -74.571 flat angles C4'-P-C4' energy: -84.694 flat angles P-C4'-P energy: -56.100 tors. eta vs tors. theta energy: -108.718 Dist. restrs. and SS energy: 0.498 (S_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: 288 Temperature: 1.050000 Total energy: -1224.208382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.208382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.924184 (E_RNA) where: Base-Base interactions energy: -846.102 where: short stacking energy: -378.648 Base-Backbone interact. energy: -0.738 local terms energy: -379.083401 where: bonds (distance) C4'-P energy: -65.587 bonds (distance) P-C4' energy: -75.502 flat angles C4'-P-C4' energy: -76.034 flat angles P-C4'-P energy: -54.700 tors. eta vs tors. theta energy: -107.261 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -1216.063635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.063635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.720981 (E_RNA) where: Base-Base interactions energy: -825.513 where: short stacking energy: -370.368 Base-Backbone interact. energy: -0.504 local terms energy: -390.703534 where: bonds (distance) C4'-P energy: -65.280 bonds (distance) P-C4' energy: -70.286 flat angles C4'-P-C4' energy: -85.268 flat angles P-C4'-P energy: -58.000 tors. eta vs tors. theta energy: -111.869 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -1172.885600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.885600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.489908 (E_RNA) where: Base-Base interactions energy: -803.067 where: short stacking energy: -337.022 Base-Backbone interact. energy: -1.627 local terms energy: -369.795991 where: bonds (distance) C4'-P energy: -58.444 bonds (distance) P-C4' energy: -83.130 flat angles C4'-P-C4' energy: -76.016 flat angles P-C4'-P energy: -58.703 tors. eta vs tors. theta energy: -93.504 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -1108.824335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.824335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.478105 (E_RNA) where: Base-Base interactions energy: -755.497 where: short stacking energy: -318.469 Base-Backbone interact. energy: -0.148 local terms energy: -354.833619 where: bonds (distance) C4'-P energy: -59.963 bonds (distance) P-C4' energy: -65.283 flat angles C4'-P-C4' energy: -83.885 flat angles P-C4'-P energy: -53.722 tors. eta vs tors. theta energy: -91.981 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -1129.188176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.188176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.088338 (E_RNA) where: Base-Base interactions energy: -769.843 where: short stacking energy: -340.355 Base-Backbone interact. energy: -0.722 local terms energy: -359.523346 where: bonds (distance) C4'-P energy: -52.810 bonds (distance) P-C4' energy: -69.368 flat angles C4'-P-C4' energy: -80.190 flat angles P-C4'-P energy: -48.297 tors. eta vs tors. theta energy: -108.857 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -1037.788041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.788041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.567304 (E_RNA) where: Base-Base interactions energy: -706.811 where: short stacking energy: -285.490 Base-Backbone interact. energy: -1.718 local terms energy: -330.038558 where: bonds (distance) C4'-P energy: -61.516 bonds (distance) P-C4' energy: -66.556 flat angles C4'-P-C4' energy: -75.279 flat angles P-C4'-P energy: -45.439 tors. eta vs tors. theta energy: -81.248 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -1007.389331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.389331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.046614 (E_RNA) where: Base-Base interactions energy: -717.441 where: short stacking energy: -282.942 Base-Backbone interact. energy: -0.584 local terms energy: -291.022422 where: bonds (distance) C4'-P energy: -64.219 bonds (distance) P-C4' energy: -41.914 flat angles C4'-P-C4' energy: -70.707 flat angles P-C4'-P energy: -39.648 tors. eta vs tors. theta energy: -74.534 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -1414.815581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.815581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.711674 (E_RNA) where: Base-Base interactions energy: -990.936 where: short stacking energy: -447.676 Base-Backbone interact. energy: -1.120 local terms energy: -424.655735 where: bonds (distance) C4'-P energy: -73.318 bonds (distance) P-C4' energy: -69.960 flat angles C4'-P-C4' energy: -90.569 flat angles P-C4'-P energy: -57.749 tors. eta vs tors. theta energy: -133.060 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -1328.634467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.634467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.841054 (E_RNA) where: Base-Base interactions energy: -909.615 where: short stacking energy: -393.697 Base-Backbone interact. energy: -0.541 local terms energy: -418.684472 where: bonds (distance) C4'-P energy: -73.809 bonds (distance) P-C4' energy: -81.059 flat angles C4'-P-C4' energy: -82.777 flat angles P-C4'-P energy: -62.718 tors. eta vs tors. theta energy: -118.321 Dist. restrs. and SS energy: 0.207 (S_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: 289 Temperature: 1.000000 Total energy: -1301.765112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.765112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.165588 (E_RNA) where: Base-Base interactions energy: -908.258 where: short stacking energy: -384.136 Base-Backbone interact. energy: -1.123 local terms energy: -392.784289 where: bonds (distance) C4'-P energy: -67.750 bonds (distance) P-C4' energy: -62.041 flat angles C4'-P-C4' energy: -83.479 flat angles P-C4'-P energy: -63.617 tors. eta vs tors. theta energy: -115.897 Dist. restrs. and SS energy: 0.400 (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: 289 Temperature: 1.050000 Total energy: -1269.863629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.863629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.396751 (E_RNA) where: Base-Base interactions energy: -880.874 where: short stacking energy: -400.482 Base-Backbone interact. energy: -0.992 local terms energy: -388.530850 where: bonds (distance) C4'-P energy: -61.121 bonds (distance) P-C4' energy: -74.793 flat angles C4'-P-C4' energy: -76.324 flat angles P-C4'-P energy: -58.432 tors. eta vs tors. theta energy: -117.861 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -1228.795994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.795994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.554471 (E_RNA) where: Base-Base interactions energy: -856.895 where: short stacking energy: -383.706 Base-Backbone interact. energy: -1.021 local terms energy: -371.637976 where: bonds (distance) C4'-P energy: -65.709 bonds (distance) P-C4' energy: -67.439 flat angles C4'-P-C4' energy: -79.128 flat angles P-C4'-P energy: -50.204 tors. eta vs tors. theta energy: -109.158 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -1159.932846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.932846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.600803 (E_RNA) where: Base-Base interactions energy: -786.806 where: short stacking energy: -323.791 Base-Backbone interact. energy: 0.920 local terms energy: -374.715087 where: bonds (distance) C4'-P energy: -86.757 bonds (distance) P-C4' energy: -72.501 flat angles C4'-P-C4' energy: -71.788 flat angles P-C4'-P energy: -46.483 tors. eta vs tors. theta energy: -97.186 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -1136.398397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.398397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.142857 (E_RNA) where: Base-Base interactions energy: -797.325 where: short stacking energy: -346.593 Base-Backbone interact. energy: -1.190 local terms energy: -339.627622 where: bonds (distance) C4'-P energy: -61.269 bonds (distance) P-C4' energy: -61.516 flat angles C4'-P-C4' energy: -71.505 flat angles P-C4'-P energy: -51.731 tors. eta vs tors. theta energy: -93.606 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -1055.078084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.078084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.768849 (E_RNA) where: Base-Base interactions energy: -750.065 where: short stacking energy: -309.747 Base-Backbone interact. energy: -1.281 local terms energy: -305.422794 where: bonds (distance) C4'-P energy: -70.853 bonds (distance) P-C4' energy: -46.969 flat angles C4'-P-C4' energy: -70.838 flat angles P-C4'-P energy: -33.095 tors. eta vs tors. theta energy: -83.669 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -1066.056928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.056928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.441692 (E_RNA) where: Base-Base interactions energy: -738.613 where: short stacking energy: -302.877 Base-Backbone interact. energy: 0.410 local terms energy: -329.238303 where: bonds (distance) C4'-P energy: -61.198 bonds (distance) P-C4' energy: -60.698 flat angles C4'-P-C4' energy: -80.670 flat angles P-C4'-P energy: -44.142 tors. eta vs tors. theta energy: -82.530 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -1012.632475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.632475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.492411 (E_RNA) where: Base-Base interactions energy: -702.465 where: short stacking energy: -283.051 Base-Backbone interact. energy: -1.914 local terms energy: -309.112769 where: bonds (distance) C4'-P energy: -55.372 bonds (distance) P-C4' energy: -62.063 flat angles C4'-P-C4' energy: -76.865 flat angles P-C4'-P energy: -39.281 tors. eta vs tors. theta energy: -75.532 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -1368.652477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.652477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.075567 (E_RNA) where: Base-Base interactions energy: -942.543 where: short stacking energy: -427.629 Base-Backbone interact. energy: -1.740 local terms energy: -424.792776 where: bonds (distance) C4'-P energy: -70.192 bonds (distance) P-C4' energy: -76.152 flat angles C4'-P-C4' energy: -93.490 flat angles P-C4'-P energy: -60.338 tors. eta vs tors. theta energy: -124.621 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -1391.806115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.806115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.457656 (E_RNA) where: Base-Base interactions energy: -966.547 where: short stacking energy: -414.219 Base-Backbone interact. energy: 1.160 local terms energy: -427.070744 where: bonds (distance) C4'-P energy: -81.853 bonds (distance) P-C4' energy: -81.449 flat angles C4'-P-C4' energy: -78.154 flat angles P-C4'-P energy: -58.856 tors. eta vs tors. theta energy: -126.759 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -1297.648381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.648381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.637652 (E_RNA) where: Base-Base interactions energy: -882.710 where: short stacking energy: -399.499 Base-Backbone interact. energy: -0.408 local terms energy: -415.519894 where: bonds (distance) C4'-P energy: -68.942 bonds (distance) P-C4' energy: -79.028 flat angles C4'-P-C4' energy: -86.273 flat angles P-C4'-P energy: -63.727 tors. eta vs tors. theta energy: -117.550 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -1233.937463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.937463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.504791 (E_RNA) where: Base-Base interactions energy: -843.511 where: short stacking energy: -377.763 Base-Backbone interact. energy: -2.149 local terms energy: -388.844436 where: bonds (distance) C4'-P energy: -69.976 bonds (distance) P-C4' energy: -76.396 flat angles C4'-P-C4' energy: -78.548 flat angles P-C4'-P energy: -50.420 tors. eta vs tors. theta energy: -113.504 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -1186.012539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.012539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.679448 (E_RNA) where: Base-Base interactions energy: -811.493 where: short stacking energy: -356.235 Base-Backbone interact. energy: -1.634 local terms energy: -373.552598 where: bonds (distance) C4'-P energy: -68.527 bonds (distance) P-C4' energy: -70.717 flat angles C4'-P-C4' energy: -81.906 flat angles P-C4'-P energy: -51.680 tors. eta vs tors. theta energy: -100.722 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -1171.300857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.300857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.736949 (E_RNA) where: Base-Base interactions energy: -805.969 where: short stacking energy: -330.180 Base-Backbone interact. energy: -0.816 local terms energy: -364.952591 where: bonds (distance) C4'-P energy: -73.893 bonds (distance) P-C4' energy: -66.151 flat angles C4'-P-C4' energy: -78.175 flat angles P-C4'-P energy: -54.145 tors. eta vs tors. theta energy: -92.588 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -1112.392032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.392032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.857248 (E_RNA) where: Base-Base interactions energy: -784.260 where: short stacking energy: -328.416 Base-Backbone interact. energy: 0.788 local terms energy: -330.385666 where: bonds (distance) C4'-P energy: -69.885 bonds (distance) P-C4' energy: -63.609 flat angles C4'-P-C4' energy: -71.561 flat angles P-C4'-P energy: -39.854 tors. eta vs tors. theta energy: -85.476 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -1099.130377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.130377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.835607 (E_RNA) where: Base-Base interactions energy: -740.726 where: short stacking energy: -299.999 Base-Backbone interact. energy: -0.560 local terms energy: -358.549539 where: bonds (distance) C4'-P energy: -60.505 bonds (distance) P-C4' energy: -84.030 flat angles C4'-P-C4' energy: -80.486 flat angles P-C4'-P energy: -51.803 tors. eta vs tors. theta energy: -81.726 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -1029.255167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.255167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.254869 (E_RNA) where: Base-Base interactions energy: -726.013 where: short stacking energy: -303.139 Base-Backbone interact. energy: -1.057 local terms energy: -303.184907 where: bonds (distance) C4'-P energy: -51.784 bonds (distance) P-C4' energy: -50.313 flat angles C4'-P-C4' energy: -74.897 flat angles P-C4'-P energy: -45.467 tors. eta vs tors. theta energy: -80.724 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -1018.807293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.807293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.797445 (E_RNA) where: Base-Base interactions energy: -711.248 where: short stacking energy: -291.249 Base-Backbone interact. energy: -1.421 local terms energy: -307.128671 where: bonds (distance) C4'-P energy: -45.505 bonds (distance) P-C4' energy: -78.233 flat angles C4'-P-C4' energy: -63.130 flat angles P-C4'-P energy: -39.163 tors. eta vs tors. theta energy: -81.098 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1367.967357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.967357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.820500 (E_RNA) where: Base-Base interactions energy: -954.568 where: short stacking energy: -431.248 Base-Backbone interact. energy: 0.420 local terms energy: -414.673030 where: bonds (distance) C4'-P energy: -69.667 bonds (distance) P-C4' energy: -82.042 flat angles C4'-P-C4' energy: -70.674 flat angles P-C4'-P energy: -60.572 tors. eta vs tors. theta energy: -131.718 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -1384.527824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.527824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.716893 (E_RNA) where: Base-Base interactions energy: -961.168 where: short stacking energy: -430.134 Base-Backbone interact. energy: 0.200 local terms energy: -424.748187 where: bonds (distance) C4'-P energy: -76.251 bonds (distance) P-C4' energy: -73.552 flat angles C4'-P-C4' energy: -95.125 flat angles P-C4'-P energy: -50.087 tors. eta vs tors. theta energy: -129.733 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -1277.884000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.884000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.352731 (E_RNA) where: Base-Base interactions energy: -864.885 where: short stacking energy: -384.367 Base-Backbone interact. energy: -0.797 local terms energy: -412.670755 where: bonds (distance) C4'-P energy: -80.883 bonds (distance) P-C4' energy: -76.618 flat angles C4'-P-C4' energy: -86.664 flat angles P-C4'-P energy: -61.661 tors. eta vs tors. theta energy: -106.844 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -1251.426989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.426989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.229598 (E_RNA) where: Base-Base interactions energy: -854.905 where: short stacking energy: -374.401 Base-Backbone interact. energy: -0.809 local terms energy: -396.515722 where: bonds (distance) C4'-P energy: -67.623 bonds (distance) P-C4' energy: -74.930 flat angles C4'-P-C4' energy: -82.022 flat angles P-C4'-P energy: -57.168 tors. eta vs tors. theta energy: -114.773 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -1203.001678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.001678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.694703 (E_RNA) where: Base-Base interactions energy: -808.897 where: short stacking energy: -364.763 Base-Backbone interact. energy: -0.637 local terms energy: -394.160324 where: bonds (distance) C4'-P energy: -77.365 bonds (distance) P-C4' energy: -71.969 flat angles C4'-P-C4' energy: -75.883 flat angles P-C4'-P energy: -55.239 tors. eta vs tors. theta energy: -113.704 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -1119.055932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.055932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.510272 (E_RNA) where: Base-Base interactions energy: -775.758 where: short stacking energy: -336.046 Base-Backbone interact. energy: -1.054 local terms energy: -343.698934 where: bonds (distance) C4'-P energy: -51.508 bonds (distance) P-C4' energy: -66.510 flat angles C4'-P-C4' energy: -79.182 flat angles P-C4'-P energy: -57.024 tors. eta vs tors. theta energy: -89.474 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -1119.003738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.003738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.057156 (E_RNA) where: Base-Base interactions energy: -761.657 where: short stacking energy: -329.127 Base-Backbone interact. energy: -1.859 local terms energy: -356.541492 where: bonds (distance) C4'-P energy: -66.145 bonds (distance) P-C4' energy: -74.788 flat angles C4'-P-C4' energy: -79.712 flat angles P-C4'-P energy: -48.566 tors. eta vs tors. theta energy: -87.330 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -1069.191202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.191202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.241004 (E_RNA) where: Base-Base interactions energy: -762.517 where: short stacking energy: -318.030 Base-Backbone interact. energy: -0.754 local terms energy: -306.970003 where: bonds (distance) C4'-P energy: -58.979 bonds (distance) P-C4' energy: -58.570 flat angles C4'-P-C4' energy: -72.928 flat angles P-C4'-P energy: -38.891 tors. eta vs tors. theta energy: -77.602 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -1057.152916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.152916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.884380 (E_RNA) where: Base-Base interactions energy: -751.632 where: short stacking energy: -308.552 Base-Backbone interact. energy: 0.440 local terms energy: -306.691508 where: bonds (distance) C4'-P energy: -69.181 bonds (distance) P-C4' energy: -53.010 flat angles C4'-P-C4' energy: -54.521 flat angles P-C4'-P energy: -43.557 tors. eta vs tors. theta energy: -86.422 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -1037.755838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.755838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.880904 (E_RNA) where: Base-Base interactions energy: -709.950 where: short stacking energy: -292.827 Base-Backbone interact. energy: -0.519 local terms energy: -328.411997 where: bonds (distance) C4'-P energy: -73.591 bonds (distance) P-C4' energy: -63.352 flat angles C4'-P-C4' energy: -68.028 flat angles P-C4'-P energy: -42.554 tors. eta vs tors. theta energy: -80.887 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1419.773123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.773123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.223011 (E_RNA) where: Base-Base interactions energy: -960.945 where: short stacking energy: -433.006 Base-Backbone interact. energy: -0.290 local terms energy: -459.988496 where: bonds (distance) C4'-P energy: -77.017 bonds (distance) P-C4' energy: -85.149 flat angles C4'-P-C4' energy: -93.332 flat angles P-C4'-P energy: -70.572 tors. eta vs tors. theta energy: -133.918 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -1352.452737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.452737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.449050 (E_RNA) where: Base-Base interactions energy: -934.203 where: short stacking energy: -415.812 Base-Backbone interact. energy: -1.252 local terms energy: -417.994110 where: bonds (distance) C4'-P energy: -80.573 bonds (distance) P-C4' energy: -71.750 flat angles C4'-P-C4' energy: -84.473 flat angles P-C4'-P energy: -57.305 tors. eta vs tors. theta energy: -123.894 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -1308.788565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.788565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.968765 (E_RNA) where: Base-Base interactions energy: -885.781 where: short stacking energy: -397.231 Base-Backbone interact. energy: -1.571 local terms energy: -422.615910 where: bonds (distance) C4'-P energy: -80.281 bonds (distance) P-C4' energy: -80.046 flat angles C4'-P-C4' energy: -85.141 flat angles P-C4'-P energy: -59.110 tors. eta vs tors. theta energy: -118.037 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -1254.384308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.384308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.013026 (E_RNA) where: Base-Base interactions energy: -860.843 where: short stacking energy: -378.961 Base-Backbone interact. energy: 2.528 local terms energy: -396.698011 where: bonds (distance) C4'-P energy: -65.393 bonds (distance) P-C4' energy: -80.834 flat angles C4'-P-C4' energy: -88.188 flat angles P-C4'-P energy: -52.107 tors. eta vs tors. theta energy: -110.176 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -1169.898130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.898130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.369282 (E_RNA) where: Base-Base interactions energy: -812.614 where: short stacking energy: -348.493 Base-Backbone interact. energy: -0.369 local terms energy: -357.385908 where: bonds (distance) C4'-P energy: -70.251 bonds (distance) P-C4' energy: -65.425 flat angles C4'-P-C4' energy: -62.305 flat angles P-C4'-P energy: -61.098 tors. eta vs tors. theta energy: -98.306 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -1127.707793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.707793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.394406 (E_RNA) where: Base-Base interactions energy: -777.283 where: short stacking energy: -331.393 Base-Backbone interact. energy: -1.124 local terms energy: -350.987853 where: bonds (distance) C4'-P energy: -62.969 bonds (distance) P-C4' energy: -71.169 flat angles C4'-P-C4' energy: -74.781 flat angles P-C4'-P energy: -48.749 tors. eta vs tors. theta energy: -93.320 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -1134.133465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.133465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.987613 (E_RNA) where: Base-Base interactions energy: -775.686 where: short stacking energy: -340.937 Base-Backbone interact. energy: -0.819 local terms energy: -358.482380 where: bonds (distance) C4'-P energy: -66.300 bonds (distance) P-C4' energy: -64.992 flat angles C4'-P-C4' energy: -76.710 flat angles P-C4'-P energy: -52.794 tors. eta vs tors. theta energy: -97.687 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -1063.793179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.793179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.381153 (E_RNA) where: Base-Base interactions energy: -751.452 where: short stacking energy: -313.132 Base-Backbone interact. energy: 0.233 local terms energy: -313.161726 where: bonds (distance) C4'-P energy: -53.393 bonds (distance) P-C4' energy: -55.798 flat angles C4'-P-C4' energy: -68.996 flat angles P-C4'-P energy: -50.715 tors. eta vs tors. theta energy: -84.261 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -1076.311114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.311114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.063911 (E_RNA) where: Base-Base interactions energy: -738.241 where: short stacking energy: -319.903 Base-Backbone interact. energy: -0.621 local terms energy: -338.201228 where: bonds (distance) C4'-P energy: -56.938 bonds (distance) P-C4' energy: -65.331 flat angles C4'-P-C4' energy: -90.061 flat angles P-C4'-P energy: -36.881 tors. eta vs tors. theta energy: -88.990 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -1013.029926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.029926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.684634 (E_RNA) where: Base-Base interactions energy: -719.459 where: short stacking energy: -289.126 Base-Backbone interact. energy: 1.002 local terms energy: -296.228260 where: bonds (distance) C4'-P energy: -51.161 bonds (distance) P-C4' energy: -60.368 flat angles C4'-P-C4' energy: -60.448 flat angles P-C4'-P energy: -49.822 tors. eta vs tors. theta energy: -74.429 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -1415.701250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.701250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.608013 (E_RNA) where: Base-Base interactions energy: -974.608 where: short stacking energy: -437.088 Base-Backbone interact. energy: -3.248 local terms energy: -438.752634 where: bonds (distance) C4'-P energy: -76.105 bonds (distance) P-C4' energy: -73.451 flat angles C4'-P-C4' energy: -90.668 flat angles P-C4'-P energy: -64.831 tors. eta vs tors. theta energy: -133.696 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -1350.426231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.426231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.009369 (E_RNA) where: Base-Base interactions energy: -927.700 where: short stacking energy: -423.386 Base-Backbone interact. energy: -0.138 local terms energy: -424.170793 where: bonds (distance) C4'-P energy: -77.751 bonds (distance) P-C4' energy: -74.614 flat angles C4'-P-C4' energy: -90.689 flat angles P-C4'-P energy: -56.963 tors. eta vs tors. theta energy: -124.153 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -1293.124678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.124678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.371038 (E_RNA) where: Base-Base interactions energy: -905.055 where: short stacking energy: -381.604 Base-Backbone interact. energy: -0.880 local terms energy: -388.436354 where: bonds (distance) C4'-P energy: -56.953 bonds (distance) P-C4' energy: -77.242 flat angles C4'-P-C4' energy: -82.711 flat angles P-C4'-P energy: -65.794 tors. eta vs tors. theta energy: -105.736 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -1258.474305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.474305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.090417 (E_RNA) where: Base-Base interactions energy: -860.269 where: short stacking energy: -386.233 Base-Backbone interact. energy: -1.480 local terms energy: -397.341469 where: bonds (distance) C4'-P energy: -65.864 bonds (distance) P-C4' energy: -67.084 flat angles C4'-P-C4' energy: -85.539 flat angles P-C4'-P energy: -60.835 tors. eta vs tors. theta energy: -118.020 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -1188.248417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.248417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.869345 (E_RNA) where: Base-Base interactions energy: -826.452 where: short stacking energy: -352.009 Base-Backbone interact. energy: -0.803 local terms energy: -361.614222 where: bonds (distance) C4'-P energy: -68.085 bonds (distance) P-C4' energy: -69.666 flat angles C4'-P-C4' energy: -84.550 flat angles P-C4'-P energy: -43.680 tors. eta vs tors. theta energy: -95.634 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -1158.047644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.047644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.685802 (E_RNA) where: Base-Base interactions energy: -808.902 where: short stacking energy: -338.219 Base-Backbone interact. energy: -1.062 local terms energy: -348.721756 where: bonds (distance) C4'-P energy: -66.022 bonds (distance) P-C4' energy: -70.926 flat angles C4'-P-C4' energy: -71.906 flat angles P-C4'-P energy: -50.113 tors. eta vs tors. theta energy: -89.754 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -1087.197323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.197323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.296349 (E_RNA) where: Base-Base interactions energy: -761.038 where: short stacking energy: -327.806 Base-Backbone interact. energy: -0.898 local terms energy: -327.360799 where: bonds (distance) C4'-P energy: -55.537 bonds (distance) P-C4' energy: -66.378 flat angles C4'-P-C4' energy: -72.049 flat angles P-C4'-P energy: -39.252 tors. eta vs tors. theta energy: -94.145 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -1077.741578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.741578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.657251 (E_RNA) where: Base-Base interactions energy: -726.552 where: short stacking energy: -302.047 Base-Backbone interact. energy: -0.970 local terms energy: -351.134427 where: bonds (distance) C4'-P energy: -69.599 bonds (distance) P-C4' energy: -73.833 flat angles C4'-P-C4' energy: -70.054 flat angles P-C4'-P energy: -51.403 tors. eta vs tors. theta energy: -86.245 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -1027.217146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.217146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.547829 (E_RNA) where: Base-Base interactions energy: -725.175 where: short stacking energy: -306.939 Base-Backbone interact. energy: -1.343 local terms energy: -302.029675 where: bonds (distance) C4'-P energy: -50.307 bonds (distance) P-C4' energy: -69.512 flat angles C4'-P-C4' energy: -76.197 flat angles P-C4'-P energy: -28.566 tors. eta vs tors. theta energy: -77.447 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -1022.210180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.210180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.462294 (E_RNA) where: Base-Base interactions energy: -733.595 where: short stacking energy: -306.122 Base-Backbone interact. energy: 2.812 local terms energy: -292.680088 where: bonds (distance) C4'-P energy: -58.434 bonds (distance) P-C4' energy: -55.905 flat angles C4'-P-C4' energy: -65.538 flat angles P-C4'-P energy: -38.365 tors. eta vs tors. theta energy: -74.439 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1415.690483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.690483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.314593 (E_RNA) where: Base-Base interactions energy: -975.666 where: short stacking energy: -435.014 Base-Backbone interact. energy: -1.258 local terms energy: -441.390403 where: bonds (distance) C4'-P energy: -82.861 bonds (distance) P-C4' energy: -74.187 flat angles C4'-P-C4' energy: -86.698 flat angles P-C4'-P energy: -63.098 tors. eta vs tors. theta energy: -134.547 Dist. restrs. and SS energy: 2.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -1318.504713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.504713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.549820 (E_RNA) where: Base-Base interactions energy: -905.017 where: short stacking energy: -413.390 Base-Backbone interact. energy: 0.896 local terms energy: -415.429045 where: bonds (distance) C4'-P energy: -79.174 bonds (distance) P-C4' energy: -65.319 flat angles C4'-P-C4' energy: -90.148 flat angles P-C4'-P energy: -57.201 tors. eta vs tors. theta energy: -123.587 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -1319.205343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.205343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.133085 (E_RNA) where: Base-Base interactions energy: -918.723 where: short stacking energy: -402.887 Base-Backbone interact. energy: -0.554 local terms energy: -400.856062 where: bonds (distance) C4'-P energy: -62.427 bonds (distance) P-C4' energy: -70.079 flat angles C4'-P-C4' energy: -84.795 flat angles P-C4'-P energy: -62.458 tors. eta vs tors. theta energy: -121.097 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -1237.914116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.914116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.751152 (E_RNA) where: Base-Base interactions energy: -843.545 where: short stacking energy: -361.725 Base-Backbone interact. energy: 0.166 local terms energy: -395.373035 where: bonds (distance) C4'-P energy: -55.498 bonds (distance) P-C4' energy: -85.540 flat angles C4'-P-C4' energy: -88.520 flat angles P-C4'-P energy: -59.304 tors. eta vs tors. theta energy: -106.510 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -1189.739626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.739626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.356696 (E_RNA) where: Base-Base interactions energy: -812.299 where: short stacking energy: -346.472 Base-Backbone interact. energy: 2.757 local terms energy: -380.814737 where: bonds (distance) C4'-P energy: -68.601 bonds (distance) P-C4' energy: -71.675 flat angles C4'-P-C4' energy: -86.588 flat angles P-C4'-P energy: -58.222 tors. eta vs tors. theta energy: -95.729 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -1152.351028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.351028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.926102 (E_RNA) where: Base-Base interactions energy: -787.098 where: short stacking energy: -338.744 Base-Backbone interact. energy: -1.631 local terms energy: -364.197131 where: bonds (distance) C4'-P energy: -63.133 bonds (distance) P-C4' energy: -61.466 flat angles C4'-P-C4' energy: -83.168 flat angles P-C4'-P energy: -56.011 tors. eta vs tors. theta energy: -100.419 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -1114.201647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.201647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.986850 (E_RNA) where: Base-Base interactions energy: -769.072 where: short stacking energy: -329.601 Base-Backbone interact. energy: 3.378 local terms energy: -349.293234 where: bonds (distance) C4'-P energy: -61.214 bonds (distance) P-C4' energy: -67.026 flat angles C4'-P-C4' energy: -76.230 flat angles P-C4'-P energy: -55.978 tors. eta vs tors. theta energy: -88.845 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -1075.261950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.261950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.593371 (E_RNA) where: Base-Base interactions energy: -748.752 where: short stacking energy: -330.165 Base-Backbone interact. energy: -1.771 local terms energy: -325.070130 where: bonds (distance) C4'-P energy: -58.679 bonds (distance) P-C4' energy: -60.804 flat angles C4'-P-C4' energy: -67.449 flat angles P-C4'-P energy: -49.068 tors. eta vs tors. theta energy: -89.069 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -1073.524185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.524185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.726635 (E_RNA) where: Base-Base interactions energy: -742.541 where: short stacking energy: -303.306 Base-Backbone interact. energy: 0.541 local terms energy: -332.726820 where: bonds (distance) C4'-P energy: -72.791 bonds (distance) P-C4' energy: -70.753 flat angles C4'-P-C4' energy: -73.884 flat angles P-C4'-P energy: -35.905 tors. eta vs tors. theta energy: -79.394 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -992.094579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.094579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.425511 (E_RNA) where: Base-Base interactions energy: -677.820 where: short stacking energy: -283.705 Base-Backbone interact. energy: -0.756 local terms energy: -316.849897 where: bonds (distance) C4'-P energy: -53.260 bonds (distance) P-C4' energy: -62.799 flat angles C4'-P-C4' energy: -68.485 flat angles P-C4'-P energy: -49.662 tors. eta vs tors. theta energy: -82.643 Dist. restrs. and SS energy: 3.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1414.674365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.674365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.353405 (E_RNA) where: Base-Base interactions energy: -971.774 where: short stacking energy: -419.550 Base-Backbone interact. energy: -1.432 local terms energy: -442.147684 where: bonds (distance) C4'-P energy: -77.464 bonds (distance) P-C4' energy: -82.306 flat angles C4'-P-C4' energy: -93.754 flat angles P-C4'-P energy: -63.136 tors. eta vs tors. theta energy: -125.487 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -1324.969046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.969046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.073218 (E_RNA) where: Base-Base interactions energy: -918.080 where: short stacking energy: -410.541 Base-Backbone interact. energy: 1.978 local terms energy: -409.971368 where: bonds (distance) C4'-P energy: -70.077 bonds (distance) P-C4' energy: -78.392 flat angles C4'-P-C4' energy: -80.125 flat angles P-C4'-P energy: -57.749 tors. eta vs tors. theta energy: -123.629 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -1308.227580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.227580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.383739 (E_RNA) where: Base-Base interactions energy: -899.363 where: short stacking energy: -399.245 Base-Backbone interact. energy: -1.390 local terms energy: -408.630541 where: bonds (distance) C4'-P energy: -78.169 bonds (distance) P-C4' energy: -70.095 flat angles C4'-P-C4' energy: -74.709 flat angles P-C4'-P energy: -62.360 tors. eta vs tors. theta energy: -123.298 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -1251.347422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.347422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.028172 (E_RNA) where: Base-Base interactions energy: -860.919 where: short stacking energy: -391.256 Base-Backbone interact. energy: 0.813 local terms energy: -391.922055 where: bonds (distance) C4'-P energy: -56.770 bonds (distance) P-C4' energy: -64.472 flat angles C4'-P-C4' energy: -89.371 flat angles P-C4'-P energy: -61.767 tors. eta vs tors. theta energy: -119.542 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -1198.106141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.106141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.782636 (E_RNA) where: Base-Base interactions energy: -810.304 where: short stacking energy: -355.565 Base-Backbone interact. energy: -1.380 local terms energy: -387.099186 where: bonds (distance) C4'-P energy: -77.897 bonds (distance) P-C4' energy: -73.130 flat angles C4'-P-C4' energy: -81.316 flat angles P-C4'-P energy: -51.345 tors. eta vs tors. theta energy: -103.411 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -1160.625142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.625142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.638426 (E_RNA) where: Base-Base interactions energy: -786.201 where: short stacking energy: -349.095 Base-Backbone interact. energy: -1.363 local terms energy: -374.074007 where: bonds (distance) C4'-P energy: -76.652 bonds (distance) P-C4' energy: -59.418 flat angles C4'-P-C4' energy: -80.830 flat angles P-C4'-P energy: -53.692 tors. eta vs tors. theta energy: -103.481 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -1098.139173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.139173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.748655 (E_RNA) where: Base-Base interactions energy: -744.938 where: short stacking energy: -319.534 Base-Backbone interact. energy: -0.252 local terms energy: -353.558965 where: bonds (distance) C4'-P energy: -64.654 bonds (distance) P-C4' energy: -66.477 flat angles C4'-P-C4' energy: -75.481 flat angles P-C4'-P energy: -60.519 tors. eta vs tors. theta energy: -86.428 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -1089.781006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.781006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.250159 (E_RNA) where: Base-Base interactions energy: -775.200 where: short stacking energy: -321.875 Base-Backbone interact. energy: 0.061 local terms energy: -315.111702 where: bonds (distance) C4'-P energy: -56.575 bonds (distance) P-C4' energy: -73.533 flat angles C4'-P-C4' energy: -56.301 flat angles P-C4'-P energy: -47.633 tors. eta vs tors. theta energy: -81.071 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -1026.777091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.777091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.202346 (E_RNA) where: Base-Base interactions energy: -742.049 where: short stacking energy: -318.253 Base-Backbone interact. energy: 2.833 local terms energy: -288.986391 where: bonds (distance) C4'-P energy: -43.485 bonds (distance) P-C4' energy: -45.303 flat angles C4'-P-C4' energy: -69.779 flat angles P-C4'-P energy: -53.757 tors. eta vs tors. theta energy: -76.663 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -1012.747688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.747688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.259478 (E_RNA) where: Base-Base interactions energy: -714.577 where: short stacking energy: -286.136 Base-Backbone interact. energy: -0.379 local terms energy: -298.302939 where: bonds (distance) C4'-P energy: -48.560 bonds (distance) P-C4' energy: -66.759 flat angles C4'-P-C4' energy: -63.955 flat angles P-C4'-P energy: -35.565 tors. eta vs tors. theta energy: -83.463 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1427.069562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.069562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.701730 (E_RNA) where: Base-Base interactions energy: -1007.996 where: short stacking energy: -439.891 Base-Backbone interact. energy: -0.465 local terms energy: -419.240997 where: bonds (distance) C4'-P energy: -69.155 bonds (distance) P-C4' energy: -71.848 flat angles C4'-P-C4' energy: -93.370 flat angles P-C4'-P energy: -50.940 tors. eta vs tors. theta energy: -133.929 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -1336.233933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.233933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.464206 (E_RNA) where: Base-Base interactions energy: -908.102 where: short stacking energy: -407.823 Base-Backbone interact. energy: -0.216 local terms energy: -429.146549 where: bonds (distance) C4'-P energy: -78.838 bonds (distance) P-C4' energy: -73.612 flat angles C4'-P-C4' energy: -88.755 flat angles P-C4'-P energy: -64.633 tors. eta vs tors. theta energy: -123.309 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -1291.573450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.573450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.990604 (E_RNA) where: Base-Base interactions energy: -897.983 where: short stacking energy: -391.401 Base-Backbone interact. energy: -0.425 local terms energy: -393.583128 where: bonds (distance) C4'-P energy: -64.210 bonds (distance) P-C4' energy: -77.552 flat angles C4'-P-C4' energy: -77.162 flat angles P-C4'-P energy: -53.332 tors. eta vs tors. theta energy: -121.328 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -1249.250549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.250549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.737535 (E_RNA) where: Base-Base interactions energy: -860.754 where: short stacking energy: -390.049 Base-Backbone interact. energy: -2.678 local terms energy: -387.305245 where: bonds (distance) C4'-P energy: -61.869 bonds (distance) P-C4' energy: -62.096 flat angles C4'-P-C4' energy: -91.036 flat angles P-C4'-P energy: -57.208 tors. eta vs tors. theta energy: -115.096 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -1211.565411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.565411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.383788 (E_RNA) where: Base-Base interactions energy: -829.570 where: short stacking energy: -358.590 Base-Backbone interact. energy: -0.446 local terms energy: -382.367221 where: bonds (distance) C4'-P energy: -64.177 bonds (distance) P-C4' energy: -82.443 flat angles C4'-P-C4' energy: -76.762 flat angles P-C4'-P energy: -52.117 tors. eta vs tors. theta energy: -106.867 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -1180.936414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.936414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.734810 (E_RNA) where: Base-Base interactions energy: -825.058 where: short stacking energy: -379.495 Base-Backbone interact. energy: 0.112 local terms energy: -356.788598 where: bonds (distance) C4'-P energy: -47.234 bonds (distance) P-C4' energy: -63.955 flat angles C4'-P-C4' energy: -83.490 flat angles P-C4'-P energy: -56.345 tors. eta vs tors. theta energy: -105.765 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -1107.117679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.117679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.048221 (E_RNA) where: Base-Base interactions energy: -773.055 where: short stacking energy: -335.858 Base-Backbone interact. energy: 2.167 local terms energy: -337.160508 where: bonds (distance) C4'-P energy: -68.119 bonds (distance) P-C4' energy: -64.481 flat angles C4'-P-C4' energy: -75.914 flat angles P-C4'-P energy: -37.972 tors. eta vs tors. theta energy: -90.674 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -1093.355109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.355109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.239335 (E_RNA) where: Base-Base interactions energy: -755.961 where: short stacking energy: -318.315 Base-Backbone interact. energy: -0.851 local terms energy: -337.427440 where: bonds (distance) C4'-P energy: -68.094 bonds (distance) P-C4' energy: -63.247 flat angles C4'-P-C4' energy: -67.264 flat angles P-C4'-P energy: -49.118 tors. eta vs tors. theta energy: -89.705 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -1044.924699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.924699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.778227 (E_RNA) where: Base-Base interactions energy: -714.570 where: short stacking energy: -292.461 Base-Backbone interact. energy: 2.394 local terms energy: -333.602001 where: bonds (distance) C4'-P energy: -61.526 bonds (distance) P-C4' energy: -60.567 flat angles C4'-P-C4' energy: -74.396 flat angles P-C4'-P energy: -52.122 tors. eta vs tors. theta energy: -84.991 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -977.837076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.837076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.206446 (E_RNA) where: Base-Base interactions energy: -675.641 where: short stacking energy: -291.540 Base-Backbone interact. energy: 1.880 local terms energy: -312.445758 where: bonds (distance) C4'-P energy: -55.962 bonds (distance) P-C4' energy: -64.029 flat angles C4'-P-C4' energy: -69.244 flat angles P-C4'-P energy: -51.830 tors. eta vs tors. theta energy: -71.380 Dist. restrs. and SS energy: 8.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -1414.237621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.237621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.064760 (E_RNA) where: Base-Base interactions energy: -985.388 where: short stacking energy: -442.557 Base-Backbone interact. energy: -0.510 local terms energy: -429.167408 where: bonds (distance) C4'-P energy: -66.488 bonds (distance) P-C4' energy: -74.784 flat angles C4'-P-C4' energy: -91.985 flat angles P-C4'-P energy: -65.343 tors. eta vs tors. theta energy: -130.567 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -1337.872371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.872371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.981939 (E_RNA) where: Base-Base interactions energy: -920.768 where: short stacking energy: -425.582 Base-Backbone interact. energy: -0.545 local terms energy: -418.669224 where: bonds (distance) C4'-P energy: -67.746 bonds (distance) P-C4' energy: -71.259 flat angles C4'-P-C4' energy: -86.275 flat angles P-C4'-P energy: -67.376 tors. eta vs tors. theta energy: -126.014 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -1281.209282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.209282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.905017 (E_RNA) where: Base-Base interactions energy: -880.963 where: short stacking energy: -375.566 Base-Backbone interact. energy: -1.833 local terms energy: -399.108793 where: bonds (distance) C4'-P energy: -74.632 bonds (distance) P-C4' energy: -78.875 flat angles C4'-P-C4' energy: -87.127 flat angles P-C4'-P energy: -52.698 tors. eta vs tors. theta energy: -105.777 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -1231.144662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.144662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.842360 (E_RNA) where: Base-Base interactions energy: -834.378 where: short stacking energy: -368.006 Base-Backbone interact. energy: -1.020 local terms energy: -396.444178 where: bonds (distance) C4'-P energy: -78.989 bonds (distance) P-C4' energy: -62.738 flat angles C4'-P-C4' energy: -90.112 flat angles P-C4'-P energy: -52.454 tors. eta vs tors. theta energy: -112.152 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -1188.539592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.539592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.266268 (E_RNA) where: Base-Base interactions energy: -829.458 where: short stacking energy: -344.436 Base-Backbone interact. energy: -0.245 local terms energy: -359.563085 where: bonds (distance) C4'-P energy: -66.519 bonds (distance) P-C4' energy: -67.608 flat angles C4'-P-C4' energy: -70.192 flat angles P-C4'-P energy: -56.702 tors. eta vs tors. theta energy: -98.542 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -1164.994590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.994590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.471845 (E_RNA) where: Base-Base interactions energy: -807.421 where: short stacking energy: -350.362 Base-Backbone interact. energy: -0.313 local terms energy: -357.738289 where: bonds (distance) C4'-P energy: -68.232 bonds (distance) P-C4' energy: -66.930 flat angles C4'-P-C4' energy: -78.698 flat angles P-C4'-P energy: -43.890 tors. eta vs tors. theta energy: -99.987 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -1103.004326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.004326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.765692 (E_RNA) where: Base-Base interactions energy: -759.792 where: short stacking energy: -308.663 Base-Backbone interact. energy: -0.963 local terms energy: -343.010756 where: bonds (distance) C4'-P energy: -67.136 bonds (distance) P-C4' energy: -68.309 flat angles C4'-P-C4' energy: -71.915 flat angles P-C4'-P energy: -44.577 tors. eta vs tors. theta energy: -91.074 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -1072.300733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.300733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.676461 (E_RNA) where: Base-Base interactions energy: -733.803 where: short stacking energy: -304.827 Base-Backbone interact. energy: -0.336 local terms energy: -339.537097 where: bonds (distance) C4'-P energy: -58.128 bonds (distance) P-C4' energy: -75.021 flat angles C4'-P-C4' energy: -64.454 flat angles P-C4'-P energy: -63.632 tors. eta vs tors. theta energy: -78.301 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -1081.842798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.842798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.854190 (E_RNA) where: Base-Base interactions energy: -740.337 where: short stacking energy: -295.256 Base-Backbone interact. energy: 1.674 local terms energy: -344.190505 where: bonds (distance) C4'-P energy: -56.961 bonds (distance) P-C4' energy: -60.730 flat angles C4'-P-C4' energy: -83.820 flat angles P-C4'-P energy: -54.691 tors. eta vs tors. theta energy: -87.988 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -995.293699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.293699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.425117 (E_RNA) where: Base-Base interactions energy: -697.573 where: short stacking energy: -285.276 Base-Backbone interact. energy: -0.132 local terms energy: -307.719581 where: bonds (distance) C4'-P energy: -60.994 bonds (distance) P-C4' energy: -50.091 flat angles C4'-P-C4' energy: -78.565 flat angles P-C4'-P energy: -44.482 tors. eta vs tors. theta energy: -73.587 Dist. restrs. and SS energy: 10.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1424.879163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.879163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.546399 (E_RNA) where: Base-Base interactions energy: -999.428 where: short stacking energy: -443.699 Base-Backbone interact. energy: -0.703 local terms energy: -425.415182 where: bonds (distance) C4'-P energy: -74.991 bonds (distance) P-C4' energy: -77.424 flat angles C4'-P-C4' energy: -93.453 flat angles P-C4'-P energy: -62.162 tors. eta vs tors. theta energy: -117.385 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -1316.287634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.287634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.877567 (E_RNA) where: Base-Base interactions energy: -903.258 where: short stacking energy: -403.849 Base-Backbone interact. energy: -1.052 local terms energy: -412.567615 where: bonds (distance) C4'-P energy: -73.427 bonds (distance) P-C4' energy: -70.421 flat angles C4'-P-C4' energy: -93.507 flat angles P-C4'-P energy: -53.228 tors. eta vs tors. theta energy: -121.985 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -1296.088839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.088839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.084372 (E_RNA) where: Base-Base interactions energy: -872.514 where: short stacking energy: -390.236 Base-Backbone interact. energy: -0.274 local terms energy: -424.296185 where: bonds (distance) C4'-P energy: -64.776 bonds (distance) P-C4' energy: -86.067 flat angles C4'-P-C4' energy: -88.183 flat angles P-C4'-P energy: -66.661 tors. eta vs tors. theta energy: -118.610 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -1221.604168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.604168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.768368 (E_RNA) where: Base-Base interactions energy: -847.976 where: short stacking energy: -375.106 Base-Backbone interact. energy: -0.299 local terms energy: -374.493729 where: bonds (distance) C4'-P energy: -59.047 bonds (distance) P-C4' energy: -73.332 flat angles C4'-P-C4' energy: -78.996 flat angles P-C4'-P energy: -51.710 tors. eta vs tors. theta energy: -111.408 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -1232.771103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.771103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.895632 (E_RNA) where: Base-Base interactions energy: -834.622 where: short stacking energy: -357.722 Base-Backbone interact. energy: -1.047 local terms energy: -398.226730 where: bonds (distance) C4'-P energy: -72.779 bonds (distance) P-C4' energy: -74.870 flat angles C4'-P-C4' energy: -86.255 flat angles P-C4'-P energy: -56.940 tors. eta vs tors. theta energy: -107.383 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -1156.440575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.440575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.649530 (E_RNA) where: Base-Base interactions energy: -786.695 where: short stacking energy: -338.973 Base-Backbone interact. energy: -0.750 local terms energy: -370.205072 where: bonds (distance) C4'-P energy: -75.828 bonds (distance) P-C4' energy: -60.443 flat angles C4'-P-C4' energy: -81.361 flat angles P-C4'-P energy: -52.695 tors. eta vs tors. theta energy: -99.879 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -1108.825044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.825044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.538302 (E_RNA) where: Base-Base interactions energy: -763.899 where: short stacking energy: -317.965 Base-Backbone interact. energy: 0.089 local terms energy: -345.727762 where: bonds (distance) C4'-P energy: -71.087 bonds (distance) P-C4' energy: -67.826 flat angles C4'-P-C4' energy: -73.066 flat angles P-C4'-P energy: -44.706 tors. eta vs tors. theta energy: -89.044 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -1090.248337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.248337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.716916 (E_RNA) where: Base-Base interactions energy: -754.855 where: short stacking energy: -314.443 Base-Backbone interact. energy: 0.176 local terms energy: -336.038204 where: bonds (distance) C4'-P energy: -62.147 bonds (distance) P-C4' energy: -75.802 flat angles C4'-P-C4' energy: -74.464 flat angles P-C4'-P energy: -43.739 tors. eta vs tors. theta energy: -79.886 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -1062.962162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.962162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.980984 (E_RNA) where: Base-Base interactions energy: -728.347 where: short stacking energy: -304.174 Base-Backbone interact. energy: -0.181 local terms energy: -335.452998 where: bonds (distance) C4'-P energy: -59.548 bonds (distance) P-C4' energy: -69.324 flat angles C4'-P-C4' energy: -72.797 flat angles P-C4'-P energy: -52.770 tors. eta vs tors. theta energy: -81.014 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -1006.731914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.731914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.824060 (E_RNA) where: Base-Base interactions energy: -712.540 where: short stacking energy: -279.247 Base-Backbone interact. energy: 0.497 local terms energy: -297.781545 where: bonds (distance) C4'-P energy: -66.510 bonds (distance) P-C4' energy: -58.999 flat angles C4'-P-C4' energy: -60.879 flat angles P-C4'-P energy: -45.359 tors. eta vs tors. theta energy: -66.035 Dist. restrs. and SS energy: 3.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1421.604008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.604008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.885845 (E_RNA) where: Base-Base interactions energy: -1002.199 where: short stacking energy: -439.969 Base-Backbone interact. energy: -2.299 local terms energy: -417.387622 where: bonds (distance) C4'-P energy: -71.513 bonds (distance) P-C4' energy: -76.966 flat angles C4'-P-C4' energy: -87.199 flat angles P-C4'-P energy: -59.187 tors. eta vs tors. theta energy: -122.523 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -1353.673496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.673496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.454696 (E_RNA) where: Base-Base interactions energy: -935.346 where: short stacking energy: -420.276 Base-Backbone interact. energy: -0.874 local terms energy: -419.234404 where: bonds (distance) C4'-P energy: -75.460 bonds (distance) P-C4' energy: -75.481 flat angles C4'-P-C4' energy: -87.282 flat angles P-C4'-P energy: -51.487 tors. eta vs tors. theta energy: -129.525 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -1309.356913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.356913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.635069 (E_RNA) where: Base-Base interactions energy: -926.025 where: short stacking energy: -422.937 Base-Backbone interact. energy: 0.077 local terms energy: -384.687599 where: bonds (distance) C4'-P energy: -66.956 bonds (distance) P-C4' energy: -63.936 flat angles C4'-P-C4' energy: -78.827 flat angles P-C4'-P energy: -51.962 tors. eta vs tors. theta energy: -123.007 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -1255.181061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.181061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.878078 (E_RNA) where: Base-Base interactions energy: -878.509 where: short stacking energy: -387.081 Base-Backbone interact. energy: -0.620 local terms energy: -377.748903 where: bonds (distance) C4'-P energy: -76.571 bonds (distance) P-C4' energy: -67.850 flat angles C4'-P-C4' energy: -80.543 flat angles P-C4'-P energy: -53.772 tors. eta vs tors. theta energy: -99.013 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -1190.601326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.601326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.491474 (E_RNA) where: Base-Base interactions energy: -834.125 where: short stacking energy: -353.482 Base-Backbone interact. energy: 0.290 local terms energy: -357.656988 where: bonds (distance) C4'-P energy: -65.525 bonds (distance) P-C4' energy: -63.379 flat angles C4'-P-C4' energy: -77.512 flat angles P-C4'-P energy: -53.345 tors. eta vs tors. theta energy: -97.896 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -1145.481207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.481207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.303963 (E_RNA) where: Base-Base interactions energy: -781.059 where: short stacking energy: -323.104 Base-Backbone interact. energy: -0.708 local terms energy: -364.536735 where: bonds (distance) C4'-P energy: -71.032 bonds (distance) P-C4' energy: -80.604 flat angles C4'-P-C4' energy: -69.616 flat angles P-C4'-P energy: -50.517 tors. eta vs tors. theta energy: -92.768 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -1108.625959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.625959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.122652 (E_RNA) where: Base-Base interactions energy: -767.906 where: short stacking energy: -324.717 Base-Backbone interact. energy: 0.426 local terms energy: -341.641848 where: bonds (distance) C4'-P energy: -55.590 bonds (distance) P-C4' energy: -65.745 flat angles C4'-P-C4' energy: -78.968 flat angles P-C4'-P energy: -51.856 tors. eta vs tors. theta energy: -89.483 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -1102.300448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.300448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.125375 (E_RNA) where: Base-Base interactions energy: -767.080 where: short stacking energy: -330.305 Base-Backbone interact. energy: -0.631 local terms energy: -335.414072 where: bonds (distance) C4'-P energy: -59.257 bonds (distance) P-C4' energy: -61.432 flat angles C4'-P-C4' energy: -72.035 flat angles P-C4'-P energy: -38.157 tors. eta vs tors. theta energy: -104.533 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -1041.925630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.925630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.628665 (E_RNA) where: Base-Base interactions energy: -742.306 where: short stacking energy: -304.779 Base-Backbone interact. energy: -1.299 local terms energy: -299.022928 where: bonds (distance) C4'-P energy: -51.132 bonds (distance) P-C4' energy: -62.794 flat angles C4'-P-C4' energy: -71.754 flat angles P-C4'-P energy: -38.494 tors. eta vs tors. theta energy: -74.849 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -988.710542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.710542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.087271 (E_RNA) where: Base-Base interactions energy: -684.254 where: short stacking energy: -285.616 Base-Backbone interact. energy: -1.329 local terms energy: -305.504447 where: bonds (distance) C4'-P energy: -61.467 bonds (distance) P-C4' energy: -50.976 flat angles C4'-P-C4' energy: -71.592 flat angles P-C4'-P energy: -43.246 tors. eta vs tors. theta energy: -78.224 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -1405.539516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.539516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.190162 (E_RNA) where: Base-Base interactions energy: -973.558 where: short stacking energy: -439.957 Base-Backbone interact. energy: -1.842 local terms energy: -431.790372 where: bonds (distance) C4'-P energy: -72.829 bonds (distance) P-C4' energy: -80.242 flat angles C4'-P-C4' energy: -88.000 flat angles P-C4'-P energy: -58.469 tors. eta vs tors. theta energy: -132.249 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -1376.855327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.855327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.699048 (E_RNA) where: Base-Base interactions energy: -942.065 where: short stacking energy: -425.719 Base-Backbone interact. energy: -2.665 local terms energy: -432.969254 where: bonds (distance) C4'-P energy: -65.768 bonds (distance) P-C4' energy: -80.087 flat angles C4'-P-C4' energy: -90.986 flat angles P-C4'-P energy: -63.831 tors. eta vs tors. theta energy: -132.297 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -1302.805604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.805604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.629004 (E_RNA) where: Base-Base interactions energy: -890.420 where: short stacking energy: -383.699 Base-Backbone interact. energy: -0.270 local terms energy: -412.938923 where: bonds (distance) C4'-P energy: -74.033 bonds (distance) P-C4' energy: -68.057 flat angles C4'-P-C4' energy: -95.999 flat angles P-C4'-P energy: -62.162 tors. eta vs tors. theta energy: -112.689 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -1233.459277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.459277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.645290 (E_RNA) where: Base-Base interactions energy: -848.806 where: short stacking energy: -362.590 Base-Backbone interact. energy: -1.380 local terms energy: -384.458894 where: bonds (distance) C4'-P energy: -69.904 bonds (distance) P-C4' energy: -79.212 flat angles C4'-P-C4' energy: -77.012 flat angles P-C4'-P energy: -54.853 tors. eta vs tors. theta energy: -103.479 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -1187.031229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.031229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.600048 (E_RNA) where: Base-Base interactions energy: -804.673 where: short stacking energy: -343.952 Base-Backbone interact. energy: -0.883 local terms energy: -382.044594 where: bonds (distance) C4'-P energy: -67.723 bonds (distance) P-C4' energy: -76.047 flat angles C4'-P-C4' energy: -80.967 flat angles P-C4'-P energy: -54.449 tors. eta vs tors. theta energy: -102.859 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -1156.990086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.990086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.512371 (E_RNA) where: Base-Base interactions energy: -804.263 where: short stacking energy: -334.145 Base-Backbone interact. energy: -0.862 local terms energy: -352.387529 where: bonds (distance) C4'-P energy: -65.941 bonds (distance) P-C4' energy: -71.548 flat angles C4'-P-C4' energy: -73.340 flat angles P-C4'-P energy: -49.162 tors. eta vs tors. theta energy: -92.397 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -1125.850929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.850929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.374144 (E_RNA) where: Base-Base interactions energy: -760.596 where: short stacking energy: -319.672 Base-Backbone interact. energy: 2.308 local terms energy: -368.085301 where: bonds (distance) C4'-P energy: -70.227 bonds (distance) P-C4' energy: -78.864 flat angles C4'-P-C4' energy: -71.635 flat angles P-C4'-P energy: -59.370 tors. eta vs tors. theta energy: -87.989 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -1094.390794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.390794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.961970 (E_RNA) where: Base-Base interactions energy: -760.721 where: short stacking energy: -321.167 Base-Backbone interact. energy: -0.824 local terms energy: -333.417013 where: bonds (distance) C4'-P energy: -57.582 bonds (distance) P-C4' energy: -76.196 flat angles C4'-P-C4' energy: -73.199 flat angles P-C4'-P energy: -42.645 tors. eta vs tors. theta energy: -83.795 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -1029.495297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.495297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.402817 (E_RNA) where: Base-Base interactions energy: -704.086 where: short stacking energy: -305.594 Base-Backbone interact. energy: -0.194 local terms energy: -331.122109 where: bonds (distance) C4'-P energy: -62.644 bonds (distance) P-C4' energy: -64.480 flat angles C4'-P-C4' energy: -72.116 flat angles P-C4'-P energy: -52.626 tors. eta vs tors. theta energy: -79.257 Dist. restrs. and SS energy: 5.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -1010.234845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.234845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.445686 (E_RNA) where: Base-Base interactions energy: -709.670 where: short stacking energy: -291.747 Base-Backbone interact. energy: -2.311 local terms energy: -300.464373 where: bonds (distance) C4'-P energy: -63.833 bonds (distance) P-C4' energy: -64.495 flat angles C4'-P-C4' energy: -65.644 flat angles P-C4'-P energy: -29.836 tors. eta vs tors. theta energy: -76.657 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1415.032812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.032812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.654937 (E_RNA) where: Base-Base interactions energy: -985.927 where: short stacking energy: -440.172 Base-Backbone interact. energy: -1.225 local terms energy: -429.502473 where: bonds (distance) C4'-P energy: -75.790 bonds (distance) P-C4' energy: -78.185 flat angles C4'-P-C4' energy: -90.052 flat angles P-C4'-P energy: -65.245 tors. eta vs tors. theta energy: -120.232 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -1334.343166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.343166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.921430 (E_RNA) where: Base-Base interactions energy: -912.094 where: short stacking energy: -385.456 Base-Backbone interact. energy: -3.797 local terms energy: -419.030024 where: bonds (distance) C4'-P energy: -74.824 bonds (distance) P-C4' energy: -77.029 flat angles C4'-P-C4' energy: -95.199 flat angles P-C4'-P energy: -52.769 tors. eta vs tors. theta energy: -119.211 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -1310.311809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.311809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.505120 (E_RNA) where: Base-Base interactions energy: -890.700 where: short stacking energy: -394.472 Base-Backbone interact. energy: -1.129 local terms energy: -418.675982 where: bonds (distance) C4'-P energy: -78.727 bonds (distance) P-C4' energy: -78.719 flat angles C4'-P-C4' energy: -85.588 flat angles P-C4'-P energy: -56.954 tors. eta vs tors. theta energy: -118.689 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -1214.366153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.366153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.730956 (E_RNA) where: Base-Base interactions energy: -838.555 where: short stacking energy: -363.888 Base-Backbone interact. energy: 0.811 local terms energy: -376.987530 where: bonds (distance) C4'-P energy: -69.518 bonds (distance) P-C4' energy: -64.190 flat angles C4'-P-C4' energy: -73.185 flat angles P-C4'-P energy: -55.675 tors. eta vs tors. theta energy: -114.419 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -1221.929481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.929481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.422061 (E_RNA) where: Base-Base interactions energy: -839.406 where: short stacking energy: -355.258 Base-Backbone interact. energy: -0.141 local terms energy: -382.874963 where: bonds (distance) C4'-P energy: -70.053 bonds (distance) P-C4' energy: -65.802 flat angles C4'-P-C4' energy: -85.216 flat angles P-C4'-P energy: -57.623 tors. eta vs tors. theta energy: -104.181 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -1117.422467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.422467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.056471 (E_RNA) where: Base-Base interactions energy: -763.164 where: short stacking energy: -322.874 Base-Backbone interact. energy: -2.696 local terms energy: -352.196244 where: bonds (distance) C4'-P energy: -53.900 bonds (distance) P-C4' energy: -74.130 flat angles C4'-P-C4' energy: -73.440 flat angles P-C4'-P energy: -54.308 tors. eta vs tors. theta energy: -96.417 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -1093.863749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.863749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.863329 (E_RNA) where: Base-Base interactions energy: -769.697 where: short stacking energy: -350.551 Base-Backbone interact. energy: -0.907 local terms energy: -324.259550 where: bonds (distance) C4'-P energy: -47.439 bonds (distance) P-C4' energy: -66.397 flat angles C4'-P-C4' energy: -71.214 flat angles P-C4'-P energy: -48.232 tors. eta vs tors. theta energy: -90.977 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -1121.705054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.705054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.931150 (E_RNA) where: Base-Base interactions energy: -765.448 where: short stacking energy: -320.039 Base-Backbone interact. energy: -1.638 local terms energy: -355.845594 where: bonds (distance) C4'-P energy: -74.592 bonds (distance) P-C4' energy: -70.152 flat angles C4'-P-C4' energy: -81.058 flat angles P-C4'-P energy: -47.446 tors. eta vs tors. theta energy: -82.598 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -1030.726253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.726253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.939371 (E_RNA) where: Base-Base interactions energy: -733.327 where: short stacking energy: -324.430 Base-Backbone interact. energy: -0.322 local terms energy: -301.290034 where: bonds (distance) C4'-P energy: -51.055 bonds (distance) P-C4' energy: -49.918 flat angles C4'-P-C4' energy: -82.283 flat angles P-C4'-P energy: -42.336 tors. eta vs tors. theta energy: -75.699 Dist. restrs. and SS energy: 4.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -999.979321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.979321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.312952 (E_RNA) where: Base-Base interactions energy: -712.627 where: short stacking energy: -274.926 Base-Backbone interact. energy: -1.207 local terms energy: -286.479680 where: bonds (distance) C4'-P energy: -58.962 bonds (distance) P-C4' energy: -61.026 flat angles C4'-P-C4' energy: -59.221 flat angles P-C4'-P energy: -43.291 tors. eta vs tors. theta energy: -63.980 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1413.008252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.008252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.187240 (E_RNA) where: Base-Base interactions energy: -990.553 where: short stacking energy: -426.517 Base-Backbone interact. energy: -1.474 local terms energy: -422.160757 where: bonds (distance) C4'-P energy: -66.927 bonds (distance) P-C4' energy: -74.826 flat angles C4'-P-C4' energy: -90.484 flat angles P-C4'-P energy: -57.725 tors. eta vs tors. theta energy: -132.198 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -1345.292352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.292352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.006044 (E_RNA) where: Base-Base interactions energy: -916.466 where: short stacking energy: -409.917 Base-Backbone interact. energy: -0.755 local terms energy: -428.784903 where: bonds (distance) C4'-P energy: -82.261 bonds (distance) P-C4' energy: -70.408 flat angles C4'-P-C4' energy: -88.418 flat angles P-C4'-P energy: -62.587 tors. eta vs tors. theta energy: -125.110 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -1285.183018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.183018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.445861 (E_RNA) where: Base-Base interactions energy: -874.159 where: short stacking energy: -392.284 Base-Backbone interact. energy: -0.781 local terms energy: -410.506521 where: bonds (distance) C4'-P energy: -66.956 bonds (distance) P-C4' energy: -77.685 flat angles C4'-P-C4' energy: -87.200 flat angles P-C4'-P energy: -61.067 tors. eta vs tors. theta energy: -117.599 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -1227.991044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.991044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.327701 (E_RNA) where: Base-Base interactions energy: -826.417 where: short stacking energy: -344.632 Base-Backbone interact. energy: -2.020 local terms energy: -400.890871 where: bonds (distance) C4'-P energy: -72.647 bonds (distance) P-C4' energy: -71.224 flat angles C4'-P-C4' energy: -89.281 flat angles P-C4'-P energy: -60.036 tors. eta vs tors. theta energy: -107.702 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -1221.168171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.168171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.291526 (E_RNA) where: Base-Base interactions energy: -843.376 where: short stacking energy: -381.740 Base-Backbone interact. energy: -1.092 local terms energy: -377.823405 where: bonds (distance) C4'-P energy: -60.950 bonds (distance) P-C4' energy: -67.965 flat angles C4'-P-C4' energy: -83.437 flat angles P-C4'-P energy: -56.460 tors. eta vs tors. theta energy: -109.011 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -1137.434904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.434904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.368282 (E_RNA) where: Base-Base interactions energy: -782.835 where: short stacking energy: -338.409 Base-Backbone interact. energy: 1.834 local terms energy: -357.368056 where: bonds (distance) C4'-P energy: -73.217 bonds (distance) P-C4' energy: -60.438 flat angles C4'-P-C4' energy: -86.553 flat angles P-C4'-P energy: -52.616 tors. eta vs tors. theta energy: -84.544 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -1117.938376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.938376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.522720 (E_RNA) where: Base-Base interactions energy: -767.319 where: short stacking energy: -326.566 Base-Backbone interact. energy: -0.852 local terms energy: -350.352041 where: bonds (distance) C4'-P energy: -58.582 bonds (distance) P-C4' energy: -60.286 flat angles C4'-P-C4' energy: -80.553 flat angles P-C4'-P energy: -56.231 tors. eta vs tors. theta energy: -94.701 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -1073.352451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.352451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.124051 (E_RNA) where: Base-Base interactions energy: -763.419 where: short stacking energy: -332.616 Base-Backbone interact. energy: -0.510 local terms energy: -310.195656 where: bonds (distance) C4'-P energy: -40.695 bonds (distance) P-C4' energy: -65.658 flat angles C4'-P-C4' energy: -66.567 flat angles P-C4'-P energy: -39.486 tors. eta vs tors. theta energy: -97.790 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -1034.851378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.851378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.339582 (E_RNA) where: Base-Base interactions energy: -718.959 where: short stacking energy: -296.335 Base-Backbone interact. energy: -2.611 local terms energy: -313.769250 where: bonds (distance) C4'-P energy: -64.779 bonds (distance) P-C4' energy: -59.877 flat angles C4'-P-C4' energy: -70.883 flat angles P-C4'-P energy: -48.596 tors. eta vs tors. theta energy: -69.634 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -987.996278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.996278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.025429 (E_RNA) where: Base-Base interactions energy: -697.183 where: short stacking energy: -278.945 Base-Backbone interact. energy: -1.452 local terms energy: -291.390746 where: bonds (distance) C4'-P energy: -53.906 bonds (distance) P-C4' energy: -57.057 flat angles C4'-P-C4' energy: -73.765 flat angles P-C4'-P energy: -43.575 tors. eta vs tors. theta energy: -63.087 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -1407.427705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.427705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.499310 (E_RNA) where: Base-Base interactions energy: -972.713 where: short stacking energy: -426.228 Base-Backbone interact. energy: -1.374 local terms energy: -434.412360 where: bonds (distance) C4'-P energy: -79.238 bonds (distance) P-C4' energy: -77.712 flat angles C4'-P-C4' energy: -85.933 flat angles P-C4'-P energy: -60.596 tors. eta vs tors. theta energy: -130.932 Dist. restrs. and SS energy: 1.072 (S_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: 303 Temperature: 0.950000 Total energy: -1298.406751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.406751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.783149 (E_RNA) where: Base-Base interactions energy: -888.149 where: short stacking energy: -393.026 Base-Backbone interact. energy: -0.030 local terms energy: -410.604638 where: bonds (distance) C4'-P energy: -70.915 bonds (distance) P-C4' energy: -72.305 flat angles C4'-P-C4' energy: -81.103 flat angles P-C4'-P energy: -67.109 tors. eta vs tors. theta energy: -119.172 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -1299.766118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.766118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.320296 (E_RNA) where: Base-Base interactions energy: -896.878 where: short stacking energy: -380.593 Base-Backbone interact. energy: -1.009 local terms energy: -402.433552 where: bonds (distance) C4'-P energy: -66.640 bonds (distance) P-C4' energy: -86.561 flat angles C4'-P-C4' energy: -79.150 flat angles P-C4'-P energy: -55.498 tors. eta vs tors. theta energy: -114.585 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -1226.178093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.178093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.948316 (E_RNA) where: Base-Base interactions energy: -838.078 where: short stacking energy: -374.906 Base-Backbone interact. energy: -0.088 local terms energy: -389.782863 where: bonds (distance) C4'-P energy: -71.490 bonds (distance) P-C4' energy: -68.457 flat angles C4'-P-C4' energy: -83.814 flat angles P-C4'-P energy: -55.758 tors. eta vs tors. theta energy: -110.264 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -1186.928230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.928230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.625094 (E_RNA) where: Base-Base interactions energy: -807.270 where: short stacking energy: -340.715 Base-Backbone interact. energy: 0.467 local terms energy: -380.821967 where: bonds (distance) C4'-P energy: -71.424 bonds (distance) P-C4' energy: -72.863 flat angles C4'-P-C4' energy: -84.528 flat angles P-C4'-P energy: -52.858 tors. eta vs tors. theta energy: -99.148 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -1140.086866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.086866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.687608 (E_RNA) where: Base-Base interactions energy: -800.996 where: short stacking energy: -347.667 Base-Backbone interact. energy: -0.750 local terms energy: -338.941935 where: bonds (distance) C4'-P energy: -70.733 bonds (distance) P-C4' energy: -58.526 flat angles C4'-P-C4' energy: -74.266 flat angles P-C4'-P energy: -40.149 tors. eta vs tors. theta energy: -95.268 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -1134.222438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.222438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.857874 (E_RNA) where: Base-Base interactions energy: -775.214 where: short stacking energy: -345.764 Base-Backbone interact. energy: -0.599 local terms energy: -359.044941 where: bonds (distance) C4'-P energy: -56.261 bonds (distance) P-C4' energy: -71.237 flat angles C4'-P-C4' energy: -86.310 flat angles P-C4'-P energy: -52.983 tors. eta vs tors. theta energy: -92.253 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -1093.908259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.908259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.032293 (E_RNA) where: Base-Base interactions energy: -756.327 where: short stacking energy: -334.471 Base-Backbone interact. energy: -1.688 local terms energy: -337.017822 where: bonds (distance) C4'-P energy: -55.721 bonds (distance) P-C4' energy: -62.798 flat angles C4'-P-C4' energy: -74.181 flat angles P-C4'-P energy: -46.702 tors. eta vs tors. theta energy: -97.617 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -1051.232814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.232814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.956296 (E_RNA) where: Base-Base interactions energy: -740.047 where: short stacking energy: -312.233 Base-Backbone interact. energy: -0.295 local terms energy: -311.614308 where: bonds (distance) C4'-P energy: -62.289 bonds (distance) P-C4' energy: -48.281 flat angles C4'-P-C4' energy: -64.342 flat angles P-C4'-P energy: -56.380 tors. eta vs tors. theta energy: -80.322 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -986.230888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.230888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.713073 (E_RNA) where: Base-Base interactions energy: -700.151 where: short stacking energy: -280.764 Base-Backbone interact. energy: -0.730 local terms energy: -289.832137 where: bonds (distance) C4'-P energy: -51.075 bonds (distance) P-C4' energy: -58.177 flat angles C4'-P-C4' energy: -65.943 flat angles P-C4'-P energy: -41.049 tors. eta vs tors. theta energy: -73.589 Dist. restrs. and SS energy: 4.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -1459.284159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.284159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.844854 (E_RNA) where: Base-Base interactions energy: -1017.160 where: short stacking energy: -455.142 Base-Backbone interact. energy: -0.395 local terms energy: -442.289819 where: bonds (distance) C4'-P energy: -81.353 bonds (distance) P-C4' energy: -76.155 flat angles C4'-P-C4' energy: -87.227 flat angles P-C4'-P energy: -63.468 tors. eta vs tors. theta energy: -134.086 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -1298.884070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.884070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.478633 (E_RNA) where: Base-Base interactions energy: -898.415 where: short stacking energy: -396.196 Base-Backbone interact. energy: 0.202 local terms energy: -401.265424 where: bonds (distance) C4'-P energy: -71.049 bonds (distance) P-C4' energy: -71.772 flat angles C4'-P-C4' energy: -87.141 flat angles P-C4'-P energy: -56.546 tors. eta vs tors. theta energy: -114.757 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -1317.362408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.362408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.781998 (E_RNA) where: Base-Base interactions energy: -908.307 where: short stacking energy: -402.302 Base-Backbone interact. energy: -1.914 local terms energy: -407.561262 where: bonds (distance) C4'-P energy: -76.609 bonds (distance) P-C4' energy: -70.432 flat angles C4'-P-C4' energy: -84.595 flat angles P-C4'-P energy: -52.377 tors. eta vs tors. theta energy: -123.548 Dist. restrs. and SS energy: 0.420 (S_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: 304 Temperature: 1.050000 Total energy: -1228.345825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.345825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.992603 (E_RNA) where: Base-Base interactions energy: -847.465 where: short stacking energy: -363.843 Base-Backbone interact. energy: -2.594 local terms energy: -378.933447 where: bonds (distance) C4'-P energy: -64.754 bonds (distance) P-C4' energy: -77.350 flat angles C4'-P-C4' energy: -81.075 flat angles P-C4'-P energy: -54.145 tors. eta vs tors. theta energy: -101.610 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -1202.004724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.004724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.738113 (E_RNA) where: Base-Base interactions energy: -836.574 where: short stacking energy: -354.187 Base-Backbone interact. energy: -1.387 local terms energy: -364.777204 where: bonds (distance) C4'-P energy: -68.930 bonds (distance) P-C4' energy: -73.133 flat angles C4'-P-C4' energy: -77.125 flat angles P-C4'-P energy: -48.770 tors. eta vs tors. theta energy: -96.820 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -1107.093828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.093828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.115061 (E_RNA) where: Base-Base interactions energy: -761.380 where: short stacking energy: -319.716 Base-Backbone interact. energy: -1.517 local terms energy: -345.218302 where: bonds (distance) C4'-P energy: -70.372 bonds (distance) P-C4' energy: -63.934 flat angles C4'-P-C4' energy: -75.832 flat angles P-C4'-P energy: -47.067 tors. eta vs tors. theta energy: -88.013 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -1120.824389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.824389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.624727 (E_RNA) where: Base-Base interactions energy: -784.675 where: short stacking energy: -325.399 Base-Backbone interact. energy: -0.621 local terms energy: -336.329113 where: bonds (distance) C4'-P energy: -72.451 bonds (distance) P-C4' energy: -60.940 flat angles C4'-P-C4' energy: -69.010 flat angles P-C4'-P energy: -49.543 tors. eta vs tors. theta energy: -84.385 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -1103.347047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.347047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.234023 (E_RNA) where: Base-Base interactions energy: -762.257 where: short stacking energy: -310.046 Base-Backbone interact. energy: 0.193 local terms energy: -342.170240 where: bonds (distance) C4'-P energy: -59.249 bonds (distance) P-C4' energy: -63.972 flat angles C4'-P-C4' energy: -71.943 flat angles P-C4'-P energy: -49.196 tors. eta vs tors. theta energy: -97.810 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -1042.431006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.431006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.074571 (E_RNA) where: Base-Base interactions energy: -717.908 where: short stacking energy: -301.743 Base-Backbone interact. energy: 1.702 local terms energy: -327.868482 where: bonds (distance) C4'-P energy: -58.536 bonds (distance) P-C4' energy: -67.376 flat angles C4'-P-C4' energy: -66.637 flat angles P-C4'-P energy: -47.468 tors. eta vs tors. theta energy: -87.852 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -968.035295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.035295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.892113 (E_RNA) where: Base-Base interactions energy: -673.639 where: short stacking energy: -264.609 Base-Backbone interact. energy: -1.273 local terms energy: -296.979307 where: bonds (distance) C4'-P energy: -62.243 bonds (distance) P-C4' energy: -56.259 flat angles C4'-P-C4' energy: -69.222 flat angles P-C4'-P energy: -34.560 tors. eta vs tors. theta energy: -74.695 Dist. restrs. and SS energy: 3.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1434.300904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.300904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.449808 (E_RNA) where: Base-Base interactions energy: -995.308 where: short stacking energy: -452.039 Base-Backbone interact. energy: -1.964 local terms energy: -438.178055 where: bonds (distance) C4'-P energy: -74.295 bonds (distance) P-C4' energy: -72.753 flat angles C4'-P-C4' energy: -91.009 flat angles P-C4'-P energy: -62.787 tors. eta vs tors. theta energy: -137.333 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -1326.448414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.448414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.875603 (E_RNA) where: Base-Base interactions energy: -911.167 where: short stacking energy: -408.732 Base-Backbone interact. energy: -0.484 local terms energy: -415.224768 where: bonds (distance) C4'-P energy: -78.779 bonds (distance) P-C4' energy: -75.536 flat angles C4'-P-C4' energy: -84.050 flat angles P-C4'-P energy: -56.243 tors. eta vs tors. theta energy: -120.617 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -1293.430641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.430641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.069178 (E_RNA) where: Base-Base interactions energy: -887.522 where: short stacking energy: -401.124 Base-Backbone interact. energy: -0.492 local terms energy: -406.055034 where: bonds (distance) C4'-P energy: -69.011 bonds (distance) P-C4' energy: -79.998 flat angles C4'-P-C4' energy: -85.701 flat angles P-C4'-P energy: -51.355 tors. eta vs tors. theta energy: -119.989 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -1266.918391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.918391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.697322 (E_RNA) where: Base-Base interactions energy: -861.163 where: short stacking energy: -376.293 Base-Backbone interact. energy: -2.783 local terms energy: -403.751877 where: bonds (distance) C4'-P energy: -76.307 bonds (distance) P-C4' energy: -67.833 flat angles C4'-P-C4' energy: -82.643 flat angles P-C4'-P energy: -61.843 tors. eta vs tors. theta energy: -115.126 Dist. restrs. and SS energy: 0.779 (S_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: 305 Temperature: 1.100000 Total energy: -1184.050327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.050327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.095737 (E_RNA) where: Base-Base interactions energy: -811.248 where: short stacking energy: -352.362 Base-Backbone interact. energy: -0.443 local terms energy: -373.405211 where: bonds (distance) C4'-P energy: -70.135 bonds (distance) P-C4' energy: -73.047 flat angles C4'-P-C4' energy: -82.820 flat angles P-C4'-P energy: -51.466 tors. eta vs tors. theta energy: -95.938 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -1118.258528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.258528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.782169 (E_RNA) where: Base-Base interactions energy: -785.513 where: short stacking energy: -333.739 Base-Backbone interact. energy: 0.486 local terms energy: -333.755323 where: bonds (distance) C4'-P energy: -69.278 bonds (distance) P-C4' energy: -66.179 flat angles C4'-P-C4' energy: -70.882 flat angles P-C4'-P energy: -42.547 tors. eta vs tors. theta energy: -84.868 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -1103.349413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.349413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.453903 (E_RNA) where: Base-Base interactions energy: -756.286 where: short stacking energy: -306.067 Base-Backbone interact. energy: -0.744 local terms energy: -347.424502 where: bonds (distance) C4'-P energy: -61.892 bonds (distance) P-C4' energy: -67.956 flat angles C4'-P-C4' energy: -79.437 flat angles P-C4'-P energy: -53.776 tors. eta vs tors. theta energy: -84.363 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -1076.318980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.318980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.860967 (E_RNA) where: Base-Base interactions energy: -760.382 where: short stacking energy: -326.577 Base-Backbone interact. energy: -1.521 local terms energy: -315.957292 where: bonds (distance) C4'-P energy: -54.371 bonds (distance) P-C4' energy: -59.067 flat angles C4'-P-C4' energy: -78.983 flat angles P-C4'-P energy: -40.642 tors. eta vs tors. theta energy: -82.894 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -1085.977363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.977363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.868275 (E_RNA) where: Base-Base interactions energy: -759.652 where: short stacking energy: -311.934 Base-Backbone interact. energy: 1.684 local terms energy: -328.900964 where: bonds (distance) C4'-P energy: -54.233 bonds (distance) P-C4' energy: -69.326 flat angles C4'-P-C4' energy: -80.172 flat angles P-C4'-P energy: -34.651 tors. eta vs tors. theta energy: -90.519 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -979.580310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.580310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.260426 (E_RNA) where: Base-Base interactions energy: -676.580 where: short stacking energy: -271.079 Base-Backbone interact. energy: 0.806 local terms energy: -304.486184 where: bonds (distance) C4'-P energy: -65.957 bonds (distance) P-C4' energy: -59.663 flat angles C4'-P-C4' energy: -65.789 flat angles P-C4'-P energy: -48.886 tors. eta vs tors. theta energy: -64.191 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1428.980247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.980247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.952432 (E_RNA) where: Base-Base interactions energy: -988.727 where: short stacking energy: -437.200 Base-Backbone interact. energy: -0.662 local terms energy: -440.563729 where: bonds (distance) C4'-P energy: -72.738 bonds (distance) P-C4' energy: -71.491 flat angles C4'-P-C4' energy: -90.143 flat angles P-C4'-P energy: -70.056 tors. eta vs tors. theta energy: -136.135 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -1304.530571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.530571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.124536 (E_RNA) where: Base-Base interactions energy: -913.490 where: short stacking energy: -409.779 Base-Backbone interact. energy: -0.222 local terms energy: -391.412848 where: bonds (distance) C4'-P energy: -59.265 bonds (distance) P-C4' energy: -71.970 flat angles C4'-P-C4' energy: -83.175 flat angles P-C4'-P energy: -56.157 tors. eta vs tors. theta energy: -120.845 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -1308.566702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.566702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.610615 (E_RNA) where: Base-Base interactions energy: -898.761 where: short stacking energy: -403.972 Base-Backbone interact. energy: -1.162 local terms energy: -409.688012 where: bonds (distance) C4'-P energy: -68.224 bonds (distance) P-C4' energy: -71.804 flat angles C4'-P-C4' energy: -81.089 flat angles P-C4'-P energy: -63.332 tors. eta vs tors. theta energy: -125.239 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -1286.806200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.806200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.695316 (E_RNA) where: Base-Base interactions energy: -885.407 where: short stacking energy: -417.487 Base-Backbone interact. energy: 0.590 local terms energy: -402.878828 where: bonds (distance) C4'-P energy: -68.835 bonds (distance) P-C4' energy: -76.212 flat angles C4'-P-C4' energy: -84.018 flat angles P-C4'-P energy: -52.843 tors. eta vs tors. theta energy: -120.971 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -1184.441113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.441113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.718435 (E_RNA) where: Base-Base interactions energy: -813.918 where: short stacking energy: -348.415 Base-Backbone interact. energy: -0.725 local terms energy: -372.075308 where: bonds (distance) C4'-P energy: -70.199 bonds (distance) P-C4' energy: -68.019 flat angles C4'-P-C4' energy: -83.898 flat angles P-C4'-P energy: -45.410 tors. eta vs tors. theta energy: -104.550 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -1139.768288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.768288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.568325 (E_RNA) where: Base-Base interactions energy: -777.353 where: short stacking energy: -342.757 Base-Backbone interact. energy: -0.788 local terms energy: -362.426995 where: bonds (distance) C4'-P energy: -73.875 bonds (distance) P-C4' energy: -68.233 flat angles C4'-P-C4' energy: -76.269 flat angles P-C4'-P energy: -46.627 tors. eta vs tors. theta energy: -97.423 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -1093.216594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.216594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.512752 (E_RNA) where: Base-Base interactions energy: -747.150 where: short stacking energy: -319.961 Base-Backbone interact. energy: -0.267 local terms energy: -347.096128 where: bonds (distance) C4'-P energy: -65.007 bonds (distance) P-C4' energy: -68.952 flat angles C4'-P-C4' energy: -74.793 flat angles P-C4'-P energy: -42.386 tors. eta vs tors. theta energy: -95.959 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -1069.409503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.409503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.299309 (E_RNA) where: Base-Base interactions energy: -727.446 where: short stacking energy: -279.798 Base-Backbone interact. energy: -0.905 local terms energy: -341.947772 where: bonds (distance) C4'-P energy: -60.251 bonds (distance) P-C4' energy: -59.829 flat angles C4'-P-C4' energy: -81.674 flat angles P-C4'-P energy: -57.521 tors. eta vs tors. theta energy: -82.672 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -1055.706171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.706171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.846037 (E_RNA) where: Base-Base interactions energy: -724.362 where: short stacking energy: -303.387 Base-Backbone interact. energy: -1.619 local terms energy: -330.864368 where: bonds (distance) C4'-P energy: -55.936 bonds (distance) P-C4' energy: -70.851 flat angles C4'-P-C4' energy: -76.689 flat angles P-C4'-P energy: -43.253 tors. eta vs tors. theta energy: -84.135 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -990.157340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.157340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.769159 (E_RNA) where: Base-Base interactions energy: -706.028 where: short stacking energy: -278.555 Base-Backbone interact. energy: 1.506 local terms energy: -287.247928 where: bonds (distance) C4'-P energy: -51.678 bonds (distance) P-C4' energy: -62.767 flat angles C4'-P-C4' energy: -65.792 flat angles P-C4'-P energy: -38.354 tors. eta vs tors. theta energy: -68.657 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1420.665005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.665005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.140252 (E_RNA) where: Base-Base interactions energy: -973.961 where: short stacking energy: -442.136 Base-Backbone interact. energy: -2.227 local terms energy: -444.951432 where: bonds (distance) C4'-P energy: -83.542 bonds (distance) P-C4' energy: -73.901 flat angles C4'-P-C4' energy: -90.478 flat angles P-C4'-P energy: -59.347 tors. eta vs tors. theta energy: -137.684 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -1311.424442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.424442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.110658 (E_RNA) where: Base-Base interactions energy: -886.519 where: short stacking energy: -413.209 Base-Backbone interact. energy: 0.464 local terms energy: -426.055565 where: bonds (distance) C4'-P energy: -76.627 bonds (distance) P-C4' energy: -75.778 flat angles C4'-P-C4' energy: -84.565 flat angles P-C4'-P energy: -66.063 tors. eta vs tors. theta energy: -123.023 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -1311.975578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.975578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.996381 (E_RNA) where: Base-Base interactions energy: -896.694 where: short stacking energy: -397.537 Base-Backbone interact. energy: -1.195 local terms energy: -415.107486 where: bonds (distance) C4'-P energy: -75.721 bonds (distance) P-C4' energy: -85.268 flat angles C4'-P-C4' energy: -81.024 flat angles P-C4'-P energy: -58.971 tors. eta vs tors. theta energy: -114.123 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -1234.907413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.907413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.394034 (E_RNA) where: Base-Base interactions energy: -836.352 where: short stacking energy: -362.070 Base-Backbone interact. energy: -2.033 local terms energy: -397.008551 where: bonds (distance) C4'-P energy: -83.303 bonds (distance) P-C4' energy: -72.051 flat angles C4'-P-C4' energy: -78.804 flat angles P-C4'-P energy: -58.391 tors. eta vs tors. theta energy: -104.461 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -1193.695448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.695448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.093180 (E_RNA) where: Base-Base interactions energy: -815.154 where: short stacking energy: -352.386 Base-Backbone interact. energy: -2.003 local terms energy: -376.936796 where: bonds (distance) C4'-P energy: -64.849 bonds (distance) P-C4' energy: -68.522 flat angles C4'-P-C4' energy: -75.496 flat angles P-C4'-P energy: -63.386 tors. eta vs tors. theta energy: -104.683 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -1147.055841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.055841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.800208 (E_RNA) where: Base-Base interactions energy: -786.571 where: short stacking energy: -344.738 Base-Backbone interact. energy: -0.763 local terms energy: -360.466258 where: bonds (distance) C4'-P energy: -65.436 bonds (distance) P-C4' energy: -72.860 flat angles C4'-P-C4' energy: -82.785 flat angles P-C4'-P energy: -54.592 tors. eta vs tors. theta energy: -84.794 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -1102.492893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.492893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.049615 (E_RNA) where: Base-Base interactions energy: -783.386 where: short stacking energy: -332.207 Base-Backbone interact. energy: 0.242 local terms energy: -319.906025 where: bonds (distance) C4'-P energy: -43.111 bonds (distance) P-C4' energy: -69.002 flat angles C4'-P-C4' energy: -65.554 flat angles P-C4'-P energy: -50.165 tors. eta vs tors. theta energy: -92.073 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -1084.963510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.963510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.004313 (E_RNA) where: Base-Base interactions energy: -760.993 where: short stacking energy: -321.664 Base-Backbone interact. energy: -1.690 local terms energy: -323.321340 where: bonds (distance) C4'-P energy: -60.459 bonds (distance) P-C4' energy: -64.209 flat angles C4'-P-C4' energy: -70.209 flat angles P-C4'-P energy: -47.385 tors. eta vs tors. theta energy: -81.060 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -1023.452964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.452964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.309275 (E_RNA) where: Base-Base interactions energy: -723.971 where: short stacking energy: -285.052 Base-Backbone interact. energy: -0.355 local terms energy: -299.983274 where: bonds (distance) C4'-P energy: -47.853 bonds (distance) P-C4' energy: -72.469 flat angles C4'-P-C4' energy: -71.449 flat angles P-C4'-P energy: -39.767 tors. eta vs tors. theta energy: -68.446 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -1009.290351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.290351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.688135 (E_RNA) where: Base-Base interactions energy: -709.866 where: short stacking energy: -290.111 Base-Backbone interact. energy: -0.981 local terms energy: -303.841252 where: bonds (distance) C4'-P energy: -57.364 bonds (distance) P-C4' energy: -63.946 flat angles C4'-P-C4' energy: -71.649 flat angles P-C4'-P energy: -37.812 tors. eta vs tors. theta energy: -73.070 Dist. restrs. and SS energy: 5.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -1423.000194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.000194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.431371 (E_RNA) where: Base-Base interactions energy: -988.337 where: short stacking energy: -429.777 Base-Backbone interact. energy: -1.233 local terms energy: -433.861649 where: bonds (distance) C4'-P energy: -74.616 bonds (distance) P-C4' energy: -77.524 flat angles C4'-P-C4' energy: -86.764 flat angles P-C4'-P energy: -62.036 tors. eta vs tors. theta energy: -132.921 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -1323.635154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.635154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.192012 (E_RNA) where: Base-Base interactions energy: -906.441 where: short stacking energy: -422.108 Base-Backbone interact. energy: 0.260 local terms energy: -418.011187 where: bonds (distance) C4'-P energy: -69.393 bonds (distance) P-C4' energy: -76.395 flat angles C4'-P-C4' energy: -91.863 flat angles P-C4'-P energy: -56.926 tors. eta vs tors. theta energy: -123.433 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -1287.167427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.167427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.646153 (E_RNA) where: Base-Base interactions energy: -871.000 where: short stacking energy: -416.056 Base-Backbone interact. energy: -1.021 local terms energy: -415.624483 where: bonds (distance) C4'-P energy: -67.558 bonds (distance) P-C4' energy: -73.518 flat angles C4'-P-C4' energy: -89.653 flat angles P-C4'-P energy: -56.759 tors. eta vs tors. theta energy: -128.137 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -1262.747839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.747839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.283164 (E_RNA) where: Base-Base interactions energy: -864.189 where: short stacking energy: -364.466 Base-Backbone interact. energy: -1.397 local terms energy: -397.696225 where: bonds (distance) C4'-P energy: -66.777 bonds (distance) P-C4' energy: -62.974 flat angles C4'-P-C4' energy: -90.284 flat angles P-C4'-P energy: -61.178 tors. eta vs tors. theta energy: -116.484 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -1181.379664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.379664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.874481 (E_RNA) where: Base-Base interactions energy: -804.259 where: short stacking energy: -354.290 Base-Backbone interact. energy: 0.548 local terms energy: -378.163775 where: bonds (distance) C4'-P energy: -57.151 bonds (distance) P-C4' energy: -78.142 flat angles C4'-P-C4' energy: -83.500 flat angles P-C4'-P energy: -55.406 tors. eta vs tors. theta energy: -103.964 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -1133.531529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.531529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.184423 (E_RNA) where: Base-Base interactions energy: -780.045 where: short stacking energy: -332.459 Base-Backbone interact. energy: -1.237 local terms energy: -352.902640 where: bonds (distance) C4'-P energy: -62.408 bonds (distance) P-C4' energy: -69.869 flat angles C4'-P-C4' energy: -80.611 flat angles P-C4'-P energy: -47.482 tors. eta vs tors. theta energy: -92.533 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -1149.572515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.572515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.893384 (E_RNA) where: Base-Base interactions energy: -791.186 where: short stacking energy: -329.965 Base-Backbone interact. energy: -1.205 local terms energy: -357.502572 where: bonds (distance) C4'-P energy: -68.474 bonds (distance) P-C4' energy: -66.832 flat angles C4'-P-C4' energy: -66.209 flat angles P-C4'-P energy: -53.720 tors. eta vs tors. theta energy: -102.267 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -1096.745766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.745766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.353052 (E_RNA) where: Base-Base interactions energy: -750.390 where: short stacking energy: -299.753 Base-Backbone interact. energy: -1.293 local terms energy: -345.669389 where: bonds (distance) C4'-P energy: -63.432 bonds (distance) P-C4' energy: -79.790 flat angles C4'-P-C4' energy: -72.897 flat angles P-C4'-P energy: -51.789 tors. eta vs tors. theta energy: -77.762 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -1055.465057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.465057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.196975 (E_RNA) where: Base-Base interactions energy: -741.562 where: short stacking energy: -299.145 Base-Backbone interact. energy: -2.332 local terms energy: -312.302489 where: bonds (distance) C4'-P energy: -61.856 bonds (distance) P-C4' energy: -68.468 flat angles C4'-P-C4' energy: -70.028 flat angles P-C4'-P energy: -38.743 tors. eta vs tors. theta energy: -73.207 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -979.964965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.964965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.890074 (E_RNA) where: Base-Base interactions energy: -680.744 where: short stacking energy: -298.469 Base-Backbone interact. energy: 0.062 local terms energy: -306.208153 where: bonds (distance) C4'-P energy: -56.345 bonds (distance) P-C4' energy: -57.856 flat angles C4'-P-C4' energy: -73.506 flat angles P-C4'-P energy: -40.293 tors. eta vs tors. theta energy: -78.208 Dist. restrs. and SS energy: 6.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -1398.631153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.631153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.282460 (E_RNA) where: Base-Base interactions energy: -968.643 where: short stacking energy: -419.787 Base-Backbone interact. energy: -1.083 local terms energy: -429.556497 where: bonds (distance) C4'-P energy: -83.652 bonds (distance) P-C4' energy: -74.033 flat angles C4'-P-C4' energy: -86.747 flat angles P-C4'-P energy: -57.062 tors. eta vs tors. theta energy: -128.063 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -1313.716028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.716028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.060613 (E_RNA) where: Base-Base interactions energy: -880.752 where: short stacking energy: -395.883 Base-Backbone interact. energy: -0.876 local terms energy: -432.431959 where: bonds (distance) C4'-P energy: -73.380 bonds (distance) P-C4' energy: -87.234 flat angles C4'-P-C4' energy: -86.056 flat angles P-C4'-P energy: -65.212 tors. eta vs tors. theta energy: -120.549 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -1282.991961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.991961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.495347 (E_RNA) where: Base-Base interactions energy: -892.716 where: short stacking energy: -388.052 Base-Backbone interact. energy: -1.998 local terms energy: -388.781649 where: bonds (distance) C4'-P energy: -67.187 bonds (distance) P-C4' energy: -66.207 flat angles C4'-P-C4' energy: -81.731 flat angles P-C4'-P energy: -59.072 tors. eta vs tors. theta energy: -114.586 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -1257.937222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.937222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.755277 (E_RNA) where: Base-Base interactions energy: -868.944 where: short stacking energy: -371.685 Base-Backbone interact. energy: -1.341 local terms energy: -388.470313 where: bonds (distance) C4'-P energy: -68.261 bonds (distance) P-C4' energy: -70.746 flat angles C4'-P-C4' energy: -86.045 flat angles P-C4'-P energy: -51.071 tors. eta vs tors. theta energy: -112.348 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -1195.901249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.901249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.531684 (E_RNA) where: Base-Base interactions energy: -833.124 where: short stacking energy: -364.921 Base-Backbone interact. energy: -0.918 local terms energy: -363.489246 where: bonds (distance) C4'-P energy: -58.443 bonds (distance) P-C4' energy: -70.835 flat angles C4'-P-C4' energy: -76.354 flat angles P-C4'-P energy: -57.629 tors. eta vs tors. theta energy: -100.228 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -1146.102410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.102410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.712431 (E_RNA) where: Base-Base interactions energy: -785.630 where: short stacking energy: -340.041 Base-Backbone interact. energy: 2.894 local terms energy: -364.976535 where: bonds (distance) C4'-P energy: -69.102 bonds (distance) P-C4' energy: -71.240 flat angles C4'-P-C4' energy: -76.503 flat angles P-C4'-P energy: -53.958 tors. eta vs tors. theta energy: -94.173 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -1132.526242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.526242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.754821 (E_RNA) where: Base-Base interactions energy: -786.017 where: short stacking energy: -336.451 Base-Backbone interact. energy: 0.172 local terms energy: -347.909478 where: bonds (distance) C4'-P energy: -71.085 bonds (distance) P-C4' energy: -60.420 flat angles C4'-P-C4' energy: -68.530 flat angles P-C4'-P energy: -50.161 tors. eta vs tors. theta energy: -97.713 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -1073.420596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.420596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.752153 (E_RNA) where: Base-Base interactions energy: -727.224 where: short stacking energy: -318.217 Base-Backbone interact. energy: 0.790 local terms energy: -347.318883 where: bonds (distance) C4'-P energy: -70.388 bonds (distance) P-C4' energy: -68.613 flat angles C4'-P-C4' energy: -66.312 flat angles P-C4'-P energy: -48.616 tors. eta vs tors. theta energy: -93.390 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -1052.218562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.218562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.579531 (E_RNA) where: Base-Base interactions energy: -726.589 where: short stacking energy: -295.355 Base-Backbone interact. energy: -0.705 local terms energy: -326.285233 where: bonds (distance) C4'-P energy: -60.006 bonds (distance) P-C4' energy: -63.430 flat angles C4'-P-C4' energy: -65.850 flat angles P-C4'-P energy: -52.440 tors. eta vs tors. theta energy: -84.558 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -979.368800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.368800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.304638 (E_RNA) where: Base-Base interactions energy: -696.980 where: short stacking energy: -295.168 Base-Backbone interact. energy: 1.058 local terms energy: -286.382776 where: bonds (distance) C4'-P energy: -62.546 bonds (distance) P-C4' energy: -56.516 flat angles C4'-P-C4' energy: -57.856 flat angles P-C4'-P energy: -43.039 tors. eta vs tors. theta energy: -66.426 Dist. restrs. and SS energy: 2.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -1419.413583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.413583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.011299 (E_RNA) where: Base-Base interactions energy: -976.325 where: short stacking energy: -437.968 Base-Backbone interact. energy: -1.399 local terms energy: -442.287317 where: bonds (distance) C4'-P energy: -74.382 bonds (distance) P-C4' energy: -83.335 flat angles C4'-P-C4' energy: -92.841 flat angles P-C4'-P energy: -57.884 tors. eta vs tors. theta energy: -133.845 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -1294.664763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.664763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.330229 (E_RNA) where: Base-Base interactions energy: -884.579 where: short stacking energy: -401.076 Base-Backbone interact. energy: 0.158 local terms energy: -410.909509 where: bonds (distance) C4'-P energy: -71.185 bonds (distance) P-C4' energy: -72.263 flat angles C4'-P-C4' energy: -85.589 flat angles P-C4'-P energy: -63.364 tors. eta vs tors. theta energy: -118.508 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -1281.711887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.711887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.546074 (E_RNA) where: Base-Base interactions energy: -880.740 where: short stacking energy: -388.537 Base-Backbone interact. energy: -1.564 local terms energy: -400.242018 where: bonds (distance) C4'-P energy: -67.727 bonds (distance) P-C4' energy: -72.414 flat angles C4'-P-C4' energy: -86.017 flat angles P-C4'-P energy: -60.258 tors. eta vs tors. theta energy: -113.826 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -1255.448222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.448222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.637057 (E_RNA) where: Base-Base interactions energy: -866.451 where: short stacking energy: -359.479 Base-Backbone interact. energy: -1.039 local terms energy: -389.146965 where: bonds (distance) C4'-P energy: -80.866 bonds (distance) P-C4' energy: -71.801 flat angles C4'-P-C4' energy: -73.849 flat angles P-C4'-P energy: -57.415 tors. eta vs tors. theta energy: -105.216 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -1186.126099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.126099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.827953 (E_RNA) where: Base-Base interactions energy: -805.363 where: short stacking energy: -351.611 Base-Backbone interact. energy: -0.657 local terms energy: -380.808055 where: bonds (distance) C4'-P energy: -69.499 bonds (distance) P-C4' energy: -74.503 flat angles C4'-P-C4' energy: -81.548 flat angles P-C4'-P energy: -52.097 tors. eta vs tors. theta energy: -103.162 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -1153.214586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.214586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.504073 (E_RNA) where: Base-Base interactions energy: -792.874 where: short stacking energy: -334.797 Base-Backbone interact. energy: -0.845 local terms energy: -359.784714 where: bonds (distance) C4'-P energy: -75.344 bonds (distance) P-C4' energy: -75.764 flat angles C4'-P-C4' energy: -73.647 flat angles P-C4'-P energy: -47.939 tors. eta vs tors. theta energy: -87.090 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -1134.231926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.231926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.552800 (E_RNA) where: Base-Base interactions energy: -789.300 where: short stacking energy: -326.761 Base-Backbone interact. energy: -0.244 local terms energy: -345.009048 where: bonds (distance) C4'-P energy: -66.899 bonds (distance) P-C4' energy: -62.433 flat angles C4'-P-C4' energy: -77.976 flat angles P-C4'-P energy: -63.847 tors. eta vs tors. theta energy: -73.854 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -1077.772556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.772556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.804590 (E_RNA) where: Base-Base interactions energy: -732.161 where: short stacking energy: -295.485 Base-Backbone interact. energy: -1.491 local terms energy: -345.152532 where: bonds (distance) C4'-P energy: -79.044 bonds (distance) P-C4' energy: -67.361 flat angles C4'-P-C4' energy: -73.023 flat angles P-C4'-P energy: -42.520 tors. eta vs tors. theta energy: -83.205 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -1043.018149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.018149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.696888 (E_RNA) where: Base-Base interactions energy: -709.121 where: short stacking energy: -316.153 Base-Backbone interact. energy: -0.036 local terms energy: -335.539597 where: bonds (distance) C4'-P energy: -65.665 bonds (distance) P-C4' energy: -74.029 flat angles C4'-P-C4' energy: -65.768 flat angles P-C4'-P energy: -42.822 tors. eta vs tors. theta energy: -87.255 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -956.036859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.036859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.975063 (E_RNA) where: Base-Base interactions energy: -668.761 where: short stacking energy: -276.765 Base-Backbone interact. energy: 0.292 local terms energy: -289.505992 where: bonds (distance) C4'-P energy: -55.537 bonds (distance) P-C4' energy: -62.380 flat angles C4'-P-C4' energy: -60.449 flat angles P-C4'-P energy: -35.455 tors. eta vs tors. theta energy: -75.685 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -1417.542174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.542174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.887834 (E_RNA) where: Base-Base interactions energy: -990.800 where: short stacking energy: -450.167 Base-Backbone interact. energy: -0.419 local terms energy: -426.668768 where: bonds (distance) C4'-P energy: -80.668 bonds (distance) P-C4' energy: -67.779 flat angles C4'-P-C4' energy: -89.132 flat angles P-C4'-P energy: -56.283 tors. eta vs tors. theta energy: -132.806 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -1338.297999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.297999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.681410 (E_RNA) where: Base-Base interactions energy: -917.193 where: short stacking energy: -422.792 Base-Backbone interact. energy: -0.998 local terms energy: -420.490749 where: bonds (distance) C4'-P energy: -77.480 bonds (distance) P-C4' energy: -75.031 flat angles C4'-P-C4' energy: -87.256 flat angles P-C4'-P energy: -55.066 tors. eta vs tors. theta energy: -125.657 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -1271.594438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.594438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.809089 (E_RNA) where: Base-Base interactions energy: -885.426 where: short stacking energy: -374.756 Base-Backbone interact. energy: 0.934 local terms energy: -388.316977 where: bonds (distance) C4'-P energy: -68.196 bonds (distance) P-C4' energy: -70.475 flat angles C4'-P-C4' energy: -82.245 flat angles P-C4'-P energy: -54.243 tors. eta vs tors. theta energy: -113.158 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -1265.552553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.552553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.257559 (E_RNA) where: Base-Base interactions energy: -869.333 where: short stacking energy: -366.363 Base-Backbone interact. energy: -1.143 local terms energy: -395.780726 where: bonds (distance) C4'-P energy: -74.988 bonds (distance) P-C4' energy: -81.592 flat angles C4'-P-C4' energy: -78.141 flat angles P-C4'-P energy: -61.924 tors. eta vs tors. theta energy: -99.136 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -1150.584160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.584160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.650413 (E_RNA) where: Base-Base interactions energy: -785.762 where: short stacking energy: -331.664 Base-Backbone interact. energy: -1.309 local terms energy: -364.578482 where: bonds (distance) C4'-P energy: -76.513 bonds (distance) P-C4' energy: -77.145 flat angles C4'-P-C4' energy: -70.698 flat angles P-C4'-P energy: -49.755 tors. eta vs tors. theta energy: -90.468 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -1121.712285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.712285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.366381 (E_RNA) where: Base-Base interactions energy: -748.979 where: short stacking energy: -325.621 Base-Backbone interact. energy: -1.668 local terms energy: -371.719119 where: bonds (distance) C4'-P energy: -73.467 bonds (distance) P-C4' energy: -73.619 flat angles C4'-P-C4' energy: -71.366 flat angles P-C4'-P energy: -55.821 tors. eta vs tors. theta energy: -97.446 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -1085.695660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.695660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.249184 (E_RNA) where: Base-Base interactions energy: -751.297 where: short stacking energy: -308.134 Base-Backbone interact. energy: -2.291 local terms energy: -332.660925 where: bonds (distance) C4'-P energy: -55.522 bonds (distance) P-C4' energy: -67.826 flat angles C4'-P-C4' energy: -76.568 flat angles P-C4'-P energy: -56.606 tors. eta vs tors. theta energy: -76.138 Dist. restrs. and SS energy: 0.554 (S_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: 311 Temperature: 1.250000 Total energy: -1062.753704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.753704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.282326 (E_RNA) where: Base-Base interactions energy: -737.671 where: short stacking energy: -298.384 Base-Backbone interact. energy: -0.857 local terms energy: -324.754348 where: bonds (distance) C4'-P energy: -63.134 bonds (distance) P-C4' energy: -58.417 flat angles C4'-P-C4' energy: -81.433 flat angles P-C4'-P energy: -40.734 tors. eta vs tors. theta energy: -81.037 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -1062.057792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.057792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.556412 (E_RNA) where: Base-Base interactions energy: -721.650 where: short stacking energy: -288.643 Base-Backbone interact. energy: -1.934 local terms energy: -339.972730 where: bonds (distance) C4'-P energy: -74.904 bonds (distance) P-C4' energy: -58.000 flat angles C4'-P-C4' energy: -72.838 flat angles P-C4'-P energy: -44.573 tors. eta vs tors. theta energy: -89.657 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -982.750724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.750724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.802401 (E_RNA) where: Base-Base interactions energy: -690.618 where: short stacking energy: -285.263 Base-Backbone interact. energy: -1.954 local terms energy: -291.230740 where: bonds (distance) C4'-P energy: -65.794 bonds (distance) P-C4' energy: -43.366 flat angles C4'-P-C4' energy: -69.525 flat angles P-C4'-P energy: -45.075 tors. eta vs tors. theta energy: -67.470 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -1394.129188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.129188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.035961 (E_RNA) where: Base-Base interactions energy: -970.562 where: short stacking energy: -443.278 Base-Backbone interact. energy: -1.353 local terms energy: -423.121841 where: bonds (distance) C4'-P energy: -68.216 bonds (distance) P-C4' energy: -67.709 flat angles C4'-P-C4' energy: -87.448 flat angles P-C4'-P energy: -68.160 tors. eta vs tors. theta energy: -131.589 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -1314.636617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.636617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.896220 (E_RNA) where: Base-Base interactions energy: -895.477 where: short stacking energy: -402.718 Base-Backbone interact. energy: -0.623 local terms energy: -418.796214 where: bonds (distance) C4'-P energy: -72.888 bonds (distance) P-C4' energy: -77.840 flat angles C4'-P-C4' energy: -82.356 flat angles P-C4'-P energy: -62.962 tors. eta vs tors. theta energy: -122.750 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -1267.492685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.492685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.342063 (E_RNA) where: Base-Base interactions energy: -880.319 where: short stacking energy: -387.038 Base-Backbone interact. energy: -0.249 local terms energy: -387.773725 where: bonds (distance) C4'-P energy: -63.592 bonds (distance) P-C4' energy: -80.078 flat angles C4'-P-C4' energy: -83.026 flat angles P-C4'-P energy: -50.594 tors. eta vs tors. theta energy: -110.483 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -1272.179535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.179535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.743781 (E_RNA) where: Base-Base interactions energy: -874.344 where: short stacking energy: -393.873 Base-Backbone interact. energy: -0.214 local terms energy: -398.186172 where: bonds (distance) C4'-P energy: -68.066 bonds (distance) P-C4' energy: -69.122 flat angles C4'-P-C4' energy: -81.553 flat angles P-C4'-P energy: -56.215 tors. eta vs tors. theta energy: -123.230 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -1184.041349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.041349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.708825 (E_RNA) where: Base-Base interactions energy: -813.984 where: short stacking energy: -356.872 Base-Backbone interact. energy: -0.299 local terms energy: -371.425659 where: bonds (distance) C4'-P energy: -68.973 bonds (distance) P-C4' energy: -62.002 flat angles C4'-P-C4' energy: -78.014 flat angles P-C4'-P energy: -52.345 tors. eta vs tors. theta energy: -110.092 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -1115.290271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.290271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.133469 (E_RNA) where: Base-Base interactions energy: -762.410 where: short stacking energy: -309.258 Base-Backbone interact. energy: 1.381 local terms energy: -355.105310 where: bonds (distance) C4'-P energy: -61.533 bonds (distance) P-C4' energy: -76.381 flat angles C4'-P-C4' energy: -78.992 flat angles P-C4'-P energy: -51.601 tors. eta vs tors. theta energy: -86.599 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -1072.098680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.098680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.520526 (E_RNA) where: Base-Base interactions energy: -743.659 where: short stacking energy: -313.051 Base-Backbone interact. energy: -0.616 local terms energy: -329.246071 where: bonds (distance) C4'-P energy: -73.051 bonds (distance) P-C4' energy: -54.451 flat angles C4'-P-C4' energy: -76.486 flat angles P-C4'-P energy: -48.205 tors. eta vs tors. theta energy: -77.053 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -1043.700251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.700251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.032190 (E_RNA) where: Base-Base interactions energy: -734.709 where: short stacking energy: -299.439 Base-Backbone interact. energy: -1.525 local terms energy: -308.797667 where: bonds (distance) C4'-P energy: -54.272 bonds (distance) P-C4' energy: -54.921 flat angles C4'-P-C4' energy: -76.297 flat angles P-C4'-P energy: -49.467 tors. eta vs tors. theta energy: -73.841 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -1051.640964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.640964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.792811 (E_RNA) where: Base-Base interactions energy: -721.152 where: short stacking energy: -305.879 Base-Backbone interact. energy: -0.543 local terms energy: -332.098262 where: bonds (distance) C4'-P energy: -58.872 bonds (distance) P-C4' energy: -74.303 flat angles C4'-P-C4' energy: -64.981 flat angles P-C4'-P energy: -49.167 tors. eta vs tors. theta energy: -84.776 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -1012.266608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.266608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.530634 (E_RNA) where: Base-Base interactions energy: -715.425 where: short stacking energy: -295.734 Base-Backbone interact. energy: 0.299 local terms energy: -298.404140 where: bonds (distance) C4'-P energy: -59.906 bonds (distance) P-C4' energy: -56.720 flat angles C4'-P-C4' energy: -80.676 flat angles P-C4'-P energy: -31.814 tors. eta vs tors. theta energy: -69.289 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1386.226901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.226901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.922030 (E_RNA) where: Base-Base interactions energy: -952.501 where: short stacking energy: -411.690 Base-Backbone interact. energy: -2.033 local terms energy: -432.387706 where: bonds (distance) C4'-P energy: -66.469 bonds (distance) P-C4' energy: -80.705 flat angles C4'-P-C4' energy: -93.068 flat angles P-C4'-P energy: -69.369 tors. eta vs tors. theta energy: -122.776 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -1354.818549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.818549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.132949 (E_RNA) where: Base-Base interactions energy: -923.747 where: short stacking energy: -423.250 Base-Backbone interact. energy: -1.534 local terms energy: -429.851657 where: bonds (distance) C4'-P energy: -77.073 bonds (distance) P-C4' energy: -73.788 flat angles C4'-P-C4' energy: -89.605 flat angles P-C4'-P energy: -67.067 tors. eta vs tors. theta energy: -122.319 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -1271.538733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.538733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.760673 (E_RNA) where: Base-Base interactions energy: -880.045 where: short stacking energy: -376.371 Base-Backbone interact. energy: -0.551 local terms energy: -392.164305 where: bonds (distance) C4'-P energy: -71.898 bonds (distance) P-C4' energy: -64.419 flat angles C4'-P-C4' energy: -91.154 flat angles P-C4'-P energy: -57.199 tors. eta vs tors. theta energy: -107.495 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -1271.481878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.481878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.484595 (E_RNA) where: Base-Base interactions energy: -872.989 where: short stacking energy: -400.727 Base-Backbone interact. energy: -0.013 local terms energy: -399.482707 where: bonds (distance) C4'-P energy: -63.910 bonds (distance) P-C4' energy: -70.235 flat angles C4'-P-C4' energy: -84.543 flat angles P-C4'-P energy: -60.301 tors. eta vs tors. theta energy: -120.494 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -1188.629253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.629253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.296332 (E_RNA) where: Base-Base interactions energy: -810.501 where: short stacking energy: -344.401 Base-Backbone interact. energy: 0.450 local terms energy: -379.244755 where: bonds (distance) C4'-P energy: -71.155 bonds (distance) P-C4' energy: -77.164 flat angles C4'-P-C4' energy: -73.428 flat angles P-C4'-P energy: -48.947 tors. eta vs tors. theta energy: -108.551 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -1119.224421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.224421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.779028 (E_RNA) where: Base-Base interactions energy: -765.287 where: short stacking energy: -328.741 Base-Backbone interact. energy: 1.857 local terms energy: -356.348731 where: bonds (distance) C4'-P energy: -66.748 bonds (distance) P-C4' energy: -71.896 flat angles C4'-P-C4' energy: -83.122 flat angles P-C4'-P energy: -47.438 tors. eta vs tors. theta energy: -87.145 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -1087.507319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.507319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.074538 (E_RNA) where: Base-Base interactions energy: -750.548 where: short stacking energy: -323.388 Base-Backbone interact. energy: -0.301 local terms energy: -337.225755 where: bonds (distance) C4'-P energy: -73.914 bonds (distance) P-C4' energy: -61.436 flat angles C4'-P-C4' energy: -67.436 flat angles P-C4'-P energy: -52.729 tors. eta vs tors. theta energy: -81.710 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -1057.566693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.566693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.056716 (E_RNA) where: Base-Base interactions energy: -736.238 where: short stacking energy: -304.545 Base-Backbone interact. energy: 1.262 local terms energy: -323.080673 where: bonds (distance) C4'-P energy: -53.706 bonds (distance) P-C4' energy: -59.533 flat angles C4'-P-C4' energy: -74.116 flat angles P-C4'-P energy: -54.965 tors. eta vs tors. theta energy: -80.760 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -1053.152168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.152168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.580955 (E_RNA) where: Base-Base interactions energy: -744.770 where: short stacking energy: -296.835 Base-Backbone interact. energy: -1.345 local terms energy: -307.465753 where: bonds (distance) C4'-P energy: -69.966 bonds (distance) P-C4' energy: -55.229 flat angles C4'-P-C4' energy: -63.007 flat angles P-C4'-P energy: -46.536 tors. eta vs tors. theta energy: -72.728 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -1038.055911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.055911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.679811 (E_RNA) where: Base-Base interactions energy: -701.644 where: short stacking energy: -294.532 Base-Backbone interact. energy: -1.000 local terms energy: -338.035775 where: bonds (distance) C4'-P energy: -63.318 bonds (distance) P-C4' energy: -62.446 flat angles C4'-P-C4' energy: -75.690 flat angles P-C4'-P energy: -45.267 tors. eta vs tors. theta energy: -91.314 Dist. restrs. and SS energy: 2.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -1376.022222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.022222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.363262 (E_RNA) where: Base-Base interactions energy: -955.155 where: short stacking energy: -398.384 Base-Backbone interact. energy: -2.248 local terms energy: -418.960799 where: bonds (distance) C4'-P energy: -74.067 bonds (distance) P-C4' energy: -81.358 flat angles C4'-P-C4' energy: -80.709 flat angles P-C4'-P energy: -63.924 tors. eta vs tors. theta energy: -118.903 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -1300.635849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.635849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.066201 (E_RNA) where: Base-Base interactions energy: -878.454 where: short stacking energy: -396.733 Base-Backbone interact. energy: -0.381 local terms energy: -423.231067 where: bonds (distance) C4'-P energy: -70.980 bonds (distance) P-C4' energy: -84.092 flat angles C4'-P-C4' energy: -86.271 flat angles P-C4'-P energy: -61.562 tors. eta vs tors. theta energy: -120.326 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -1272.078222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.078222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.970350 (E_RNA) where: Base-Base interactions energy: -895.980 where: short stacking energy: -390.754 Base-Backbone interact. energy: -0.587 local terms energy: -377.403038 where: bonds (distance) C4'-P energy: -59.566 bonds (distance) P-C4' energy: -71.789 flat angles C4'-P-C4' energy: -77.147 flat angles P-C4'-P energy: -53.572 tors. eta vs tors. theta energy: -115.329 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -1253.577532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.577532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.611266 (E_RNA) where: Base-Base interactions energy: -856.356 where: short stacking energy: -375.869 Base-Backbone interact. energy: -1.347 local terms energy: -396.908362 where: bonds (distance) C4'-P energy: -66.987 bonds (distance) P-C4' energy: -75.746 flat angles C4'-P-C4' energy: -91.310 flat angles P-C4'-P energy: -50.422 tors. eta vs tors. theta energy: -112.443 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -1206.384058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.384058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.258572 (E_RNA) where: Base-Base interactions energy: -836.418 where: short stacking energy: -363.537 Base-Backbone interact. energy: -1.738 local terms energy: -369.102421 where: bonds (distance) C4'-P energy: -68.953 bonds (distance) P-C4' energy: -59.906 flat angles C4'-P-C4' energy: -73.609 flat angles P-C4'-P energy: -59.188 tors. eta vs tors. theta energy: -107.447 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -1126.321171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.321171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.797634 (E_RNA) where: Base-Base interactions energy: -757.556 where: short stacking energy: -334.885 Base-Backbone interact. energy: -2.752 local terms energy: -366.489948 where: bonds (distance) C4'-P energy: -71.386 bonds (distance) P-C4' energy: -60.055 flat angles C4'-P-C4' energy: -85.350 flat angles P-C4'-P energy: -52.998 tors. eta vs tors. theta energy: -96.701 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -1112.534786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.534786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.855759 (E_RNA) where: Base-Base interactions energy: -764.028 where: short stacking energy: -324.877 Base-Backbone interact. energy: -1.200 local terms energy: -348.627465 where: bonds (distance) C4'-P energy: -69.402 bonds (distance) P-C4' energy: -67.187 flat angles C4'-P-C4' energy: -73.354 flat angles P-C4'-P energy: -48.604 tors. eta vs tors. theta energy: -90.080 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -1056.175001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.175001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.528413 (E_RNA) where: Base-Base interactions energy: -743.410 where: short stacking energy: -306.255 Base-Backbone interact. energy: -0.418 local terms energy: -312.699541 where: bonds (distance) C4'-P energy: -52.506 bonds (distance) P-C4' energy: -77.375 flat angles C4'-P-C4' energy: -52.029 flat angles P-C4'-P energy: -49.765 tors. eta vs tors. theta energy: -81.025 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -1056.937952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.937952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.955422 (E_RNA) where: Base-Base interactions energy: -735.143 where: short stacking energy: -312.679 Base-Backbone interact. energy: 1.481 local terms energy: -324.293335 where: bonds (distance) C4'-P energy: -62.610 bonds (distance) P-C4' energy: -54.292 flat angles C4'-P-C4' energy: -70.412 flat angles P-C4'-P energy: -47.572 tors. eta vs tors. theta energy: -89.407 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -1006.338169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.338169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.420331 (E_RNA) where: Base-Base interactions energy: -695.843 where: short stacking energy: -278.692 Base-Backbone interact. energy: 0.281 local terms energy: -311.858308 where: bonds (distance) C4'-P energy: -58.116 bonds (distance) P-C4' energy: -70.860 flat angles C4'-P-C4' energy: -64.472 flat angles P-C4'-P energy: -50.482 tors. eta vs tors. theta energy: -67.929 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1396.777133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.777133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.403036 (E_RNA) where: Base-Base interactions energy: -962.519 where: short stacking energy: -424.095 Base-Backbone interact. energy: -1.403 local terms energy: -433.481171 where: bonds (distance) C4'-P energy: -75.048 bonds (distance) P-C4' energy: -72.595 flat angles C4'-P-C4' energy: -95.511 flat angles P-C4'-P energy: -65.588 tors. eta vs tors. theta energy: -124.739 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -1299.060217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.060217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.842357 (E_RNA) where: Base-Base interactions energy: -887.933 where: short stacking energy: -414.328 Base-Backbone interact. energy: -1.438 local terms energy: -410.471527 where: bonds (distance) C4'-P energy: -67.871 bonds (distance) P-C4' energy: -72.572 flat angles C4'-P-C4' energy: -88.334 flat angles P-C4'-P energy: -62.130 tors. eta vs tors. theta energy: -119.564 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -1247.464001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.464001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.718341 (E_RNA) where: Base-Base interactions energy: -841.060 where: short stacking energy: -385.021 Base-Backbone interact. energy: 0.473 local terms energy: -407.131400 where: bonds (distance) C4'-P energy: -71.446 bonds (distance) P-C4' energy: -75.181 flat angles C4'-P-C4' energy: -89.086 flat angles P-C4'-P energy: -60.884 tors. eta vs tors. theta energy: -110.535 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -1229.196170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.196170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.696421 (E_RNA) where: Base-Base interactions energy: -846.902 where: short stacking energy: -362.166 Base-Backbone interact. energy: 0.090 local terms energy: -382.884505 where: bonds (distance) C4'-P energy: -74.636 bonds (distance) P-C4' energy: -72.838 flat angles C4'-P-C4' energy: -86.013 flat angles P-C4'-P energy: -52.747 tors. eta vs tors. theta energy: -96.651 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -1181.865609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.865609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.695984 (E_RNA) where: Base-Base interactions energy: -829.088 where: short stacking energy: -354.081 Base-Backbone interact. energy: -1.512 local terms energy: -352.095800 where: bonds (distance) C4'-P energy: -62.728 bonds (distance) P-C4' energy: -68.098 flat angles C4'-P-C4' energy: -76.578 flat angles P-C4'-P energy: -54.211 tors. eta vs tors. theta energy: -90.481 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -1137.551839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.551839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.193098 (E_RNA) where: Base-Base interactions energy: -785.611 where: short stacking energy: -343.009 Base-Backbone interact. energy: -2.209 local terms energy: -350.372812 where: bonds (distance) C4'-P energy: -69.672 bonds (distance) P-C4' energy: -64.581 flat angles C4'-P-C4' energy: -82.571 flat angles P-C4'-P energy: -38.998 tors. eta vs tors. theta energy: -94.550 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -1119.435516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.435516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.421379 (E_RNA) where: Base-Base interactions energy: -764.854 where: short stacking energy: -323.007 Base-Backbone interact. energy: -1.188 local terms energy: -354.379099 where: bonds (distance) C4'-P energy: -69.527 bonds (distance) P-C4' energy: -61.546 flat angles C4'-P-C4' energy: -81.413 flat angles P-C4'-P energy: -45.949 tors. eta vs tors. theta energy: -95.944 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -1092.837299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.837299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.007561 (E_RNA) where: Base-Base interactions energy: -749.741 where: short stacking energy: -301.323 Base-Backbone interact. energy: -0.806 local terms energy: -343.459907 where: bonds (distance) C4'-P energy: -62.670 bonds (distance) P-C4' energy: -67.415 flat angles C4'-P-C4' energy: -78.928 flat angles P-C4'-P energy: -51.960 tors. eta vs tors. theta energy: -82.486 Dist. restrs. and SS energy: 1.170 (S_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: 315 Temperature: 1.300000 Total energy: -1036.208333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.208333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.036548 (E_RNA) where: Base-Base interactions energy: -748.213 where: short stacking energy: -309.947 Base-Backbone interact. energy: -1.079 local terms energy: -287.744422 where: bonds (distance) C4'-P energy: -59.551 bonds (distance) P-C4' energy: -59.855 flat angles C4'-P-C4' energy: -65.671 flat angles P-C4'-P energy: -29.851 tors. eta vs tors. theta energy: -72.817 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -1030.011340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.011340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.499021 (E_RNA) where: Base-Base interactions energy: -724.528 where: short stacking energy: -273.675 Base-Backbone interact. energy: 1.834 local terms energy: -307.804180 where: bonds (distance) C4'-P energy: -65.574 bonds (distance) P-C4' energy: -53.662 flat angles C4'-P-C4' energy: -71.829 flat angles P-C4'-P energy: -50.049 tors. eta vs tors. theta energy: -66.691 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -1384.065978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.065978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.814631 (E_RNA) where: Base-Base interactions energy: -968.635 where: short stacking energy: -429.916 Base-Backbone interact. energy: -0.281 local terms energy: -415.898387 where: bonds (distance) C4'-P energy: -65.118 bonds (distance) P-C4' energy: -77.684 flat angles C4'-P-C4' energy: -90.794 flat angles P-C4'-P energy: -60.770 tors. eta vs tors. theta energy: -121.532 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -1319.906499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.906499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.238432 (E_RNA) where: Base-Base interactions energy: -910.416 where: short stacking energy: -405.566 Base-Backbone interact. energy: 0.134 local terms energy: -409.956075 where: bonds (distance) C4'-P energy: -63.965 bonds (distance) P-C4' energy: -73.487 flat angles C4'-P-C4' energy: -85.173 flat angles P-C4'-P energy: -63.824 tors. eta vs tors. theta energy: -123.507 Dist. restrs. and SS energy: 0.332 (S_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: 316 Temperature: 1.000000 Total energy: -1254.559686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.559686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.981666 (E_RNA) where: Base-Base interactions energy: -877.566 where: short stacking energy: -389.354 Base-Backbone interact. energy: -0.907 local terms energy: -376.508589 where: bonds (distance) C4'-P energy: -69.389 bonds (distance) P-C4' energy: -67.174 flat angles C4'-P-C4' energy: -77.962 flat angles P-C4'-P energy: -52.522 tors. eta vs tors. theta energy: -109.462 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -1208.909092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.909092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.762564 (E_RNA) where: Base-Base interactions energy: -840.704 where: short stacking energy: -377.745 Base-Backbone interact. energy: -2.708 local terms energy: -366.350185 where: bonds (distance) C4'-P energy: -61.566 bonds (distance) P-C4' energy: -72.748 flat angles C4'-P-C4' energy: -68.893 flat angles P-C4'-P energy: -59.620 tors. eta vs tors. theta energy: -103.523 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -1149.955272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.955272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.489922 (E_RNA) where: Base-Base interactions energy: -784.483 where: short stacking energy: -321.754 Base-Backbone interact. energy: -0.941 local terms energy: -365.065524 where: bonds (distance) C4'-P energy: -77.258 bonds (distance) P-C4' energy: -70.847 flat angles C4'-P-C4' energy: -74.602 flat angles P-C4'-P energy: -51.053 tors. eta vs tors. theta energy: -91.305 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -1190.293962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.293962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.372941 (E_RNA) where: Base-Base interactions energy: -808.727 where: short stacking energy: -367.562 Base-Backbone interact. energy: -0.524 local terms energy: -382.121901 where: bonds (distance) C4'-P energy: -67.457 bonds (distance) P-C4' energy: -71.807 flat angles C4'-P-C4' energy: -83.784 flat angles P-C4'-P energy: -52.670 tors. eta vs tors. theta energy: -106.403 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -1108.995796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.995796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.560033 (E_RNA) where: Base-Base interactions energy: -768.710 where: short stacking energy: -318.297 Base-Backbone interact. energy: -1.219 local terms energy: -339.631104 where: bonds (distance) C4'-P energy: -69.464 bonds (distance) P-C4' energy: -51.553 flat angles C4'-P-C4' energy: -80.123 flat angles P-C4'-P energy: -51.737 tors. eta vs tors. theta energy: -86.754 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -1084.568479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.568479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.830601 (E_RNA) where: Base-Base interactions energy: -740.781 where: short stacking energy: -300.857 Base-Backbone interact. energy: -0.999 local terms energy: -344.050670 where: bonds (distance) C4'-P energy: -53.669 bonds (distance) P-C4' energy: -69.160 flat angles C4'-P-C4' energy: -81.179 flat angles P-C4'-P energy: -49.930 tors. eta vs tors. theta energy: -90.113 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -1074.947824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.947824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.358869 (E_RNA) where: Base-Base interactions energy: -763.140 where: short stacking energy: -307.249 Base-Backbone interact. energy: 0.662 local terms energy: -312.880822 where: bonds (distance) C4'-P energy: -61.234 bonds (distance) P-C4' energy: -63.840 flat angles C4'-P-C4' energy: -72.473 flat angles P-C4'-P energy: -36.017 tors. eta vs tors. theta energy: -79.317 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -1045.554812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.554812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.268494 (E_RNA) where: Base-Base interactions energy: -721.348 where: short stacking energy: -296.973 Base-Backbone interact. energy: 0.837 local terms energy: -325.757376 where: bonds (distance) C4'-P energy: -56.122 bonds (distance) P-C4' energy: -68.634 flat angles C4'-P-C4' energy: -64.620 flat angles P-C4'-P energy: -48.665 tors. eta vs tors. theta energy: -87.717 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -1389.403271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.403271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.746387 (E_RNA) where: Base-Base interactions energy: -962.739 where: short stacking energy: -428.955 Base-Backbone interact. energy: 0.747 local terms energy: -427.754198 where: bonds (distance) C4'-P energy: -71.922 bonds (distance) P-C4' energy: -74.749 flat angles C4'-P-C4' energy: -90.888 flat angles P-C4'-P energy: -62.716 tors. eta vs tors. theta energy: -127.479 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -1332.730647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.730647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.037477 (E_RNA) where: Base-Base interactions energy: -911.837 where: short stacking energy: -397.858 Base-Backbone interact. energy: 0.285 local terms energy: -422.485561 where: bonds (distance) C4'-P energy: -74.024 bonds (distance) P-C4' energy: -81.484 flat angles C4'-P-C4' energy: -89.355 flat angles P-C4'-P energy: -60.934 tors. eta vs tors. theta energy: -116.688 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -1257.401109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.401109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.272523 (E_RNA) where: Base-Base interactions energy: -859.130 where: short stacking energy: -359.880 Base-Backbone interact. energy: -1.018 local terms energy: -398.123827 where: bonds (distance) C4'-P energy: -80.006 bonds (distance) P-C4' energy: -77.027 flat angles C4'-P-C4' energy: -79.870 flat angles P-C4'-P energy: -52.966 tors. eta vs tors. theta energy: -108.255 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -1217.502810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.502810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.334747 (E_RNA) where: Base-Base interactions energy: -829.655 where: short stacking energy: -383.076 Base-Backbone interact. energy: -0.227 local terms energy: -388.452842 where: bonds (distance) C4'-P energy: -67.719 bonds (distance) P-C4' energy: -74.349 flat angles C4'-P-C4' energy: -74.678 flat angles P-C4'-P energy: -58.786 tors. eta vs tors. theta energy: -112.921 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -1190.805442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.805442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.581131 (E_RNA) where: Base-Base interactions energy: -808.014 where: short stacking energy: -349.727 Base-Backbone interact. energy: -0.845 local terms energy: -382.721998 where: bonds (distance) C4'-P energy: -75.885 bonds (distance) P-C4' energy: -72.450 flat angles C4'-P-C4' energy: -78.937 flat angles P-C4'-P energy: -53.568 tors. eta vs tors. theta energy: -101.883 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -1156.274291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.274291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.011747 (E_RNA) where: Base-Base interactions energy: -809.760 where: short stacking energy: -346.307 Base-Backbone interact. energy: -0.164 local terms energy: -347.087739 where: bonds (distance) C4'-P energy: -64.260 bonds (distance) P-C4' energy: -63.075 flat angles C4'-P-C4' energy: -73.627 flat angles P-C4'-P energy: -45.675 tors. eta vs tors. theta energy: -100.451 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -1150.829826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.829826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.491253 (E_RNA) where: Base-Base interactions energy: -792.557 where: short stacking energy: -328.675 Base-Backbone interact. energy: 1.711 local terms energy: -360.645169 where: bonds (distance) C4'-P energy: -55.954 bonds (distance) P-C4' energy: -75.230 flat angles C4'-P-C4' energy: -83.081 flat angles P-C4'-P energy: -56.997 tors. eta vs tors. theta energy: -89.383 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -1101.836902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.836902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.650465 (E_RNA) where: Base-Base interactions energy: -770.246 where: short stacking energy: -306.082 Base-Backbone interact. energy: 0.359 local terms energy: -332.764014 where: bonds (distance) C4'-P energy: -54.451 bonds (distance) P-C4' energy: -68.969 flat angles C4'-P-C4' energy: -70.221 flat angles P-C4'-P energy: -50.032 tors. eta vs tors. theta energy: -89.090 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -1040.007620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.007620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.879962 (E_RNA) where: Base-Base interactions energy: -731.836 where: short stacking energy: -309.789 Base-Backbone interact. energy: -1.555 local terms energy: -307.488678 where: bonds (distance) C4'-P energy: -58.817 bonds (distance) P-C4' energy: -50.365 flat angles C4'-P-C4' energy: -71.426 flat angles P-C4'-P energy: -49.684 tors. eta vs tors. theta energy: -77.196 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -1040.343500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.343500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.395799 (E_RNA) where: Base-Base interactions energy: -739.550 where: short stacking energy: -303.914 Base-Backbone interact. energy: -0.929 local terms energy: -300.917148 where: bonds (distance) C4'-P energy: -63.803 bonds (distance) P-C4' energy: -49.474 flat angles C4'-P-C4' energy: -73.477 flat angles P-C4'-P energy: -34.583 tors. eta vs tors. theta energy: -79.580 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1397.767753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.767753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.458884 (E_RNA) where: Base-Base interactions energy: -955.704 where: short stacking energy: -428.265 Base-Backbone interact. energy: -0.739 local terms energy: -442.016062 where: bonds (distance) C4'-P energy: -82.374 bonds (distance) P-C4' energy: -75.368 flat angles C4'-P-C4' energy: -90.219 flat angles P-C4'-P energy: -67.081 tors. eta vs tors. theta energy: -126.975 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -1328.254356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.254356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.930757 (E_RNA) where: Base-Base interactions energy: -889.073 where: short stacking energy: -390.969 Base-Backbone interact. energy: -0.539 local terms energy: -439.319351 where: bonds (distance) C4'-P energy: -85.726 bonds (distance) P-C4' energy: -79.541 flat angles C4'-P-C4' energy: -92.108 flat angles P-C4'-P energy: -62.179 tors. eta vs tors. theta energy: -119.766 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -1261.756570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.756570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.122497 (E_RNA) where: Base-Base interactions energy: -872.352 where: short stacking energy: -391.093 Base-Backbone interact. energy: -0.858 local terms energy: -388.913094 where: bonds (distance) C4'-P energy: -68.908 bonds (distance) P-C4' energy: -67.149 flat angles C4'-P-C4' energy: -80.914 flat angles P-C4'-P energy: -61.419 tors. eta vs tors. theta energy: -110.523 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -1211.473769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.473769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.598484 (E_RNA) where: Base-Base interactions energy: -829.583 where: short stacking energy: -379.949 Base-Backbone interact. energy: -1.074 local terms energy: -381.941065 where: bonds (distance) C4'-P energy: -68.329 bonds (distance) P-C4' energy: -71.923 flat angles C4'-P-C4' energy: -80.207 flat angles P-C4'-P energy: -49.981 tors. eta vs tors. theta energy: -111.500 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -1142.520575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.520575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.315067 (E_RNA) where: Base-Base interactions energy: -774.530 where: short stacking energy: -321.846 Base-Backbone interact. energy: -1.876 local terms energy: -366.908611 where: bonds (distance) C4'-P energy: -75.543 bonds (distance) P-C4' energy: -68.843 flat angles C4'-P-C4' energy: -78.257 flat angles P-C4'-P energy: -58.446 tors. eta vs tors. theta energy: -85.821 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -1158.963877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.963877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.283761 (E_RNA) where: Base-Base interactions energy: -793.161 where: short stacking energy: -352.797 Base-Backbone interact. energy: -1.538 local terms energy: -365.584236 where: bonds (distance) C4'-P energy: -62.892 bonds (distance) P-C4' energy: -69.026 flat angles C4'-P-C4' energy: -82.051 flat angles P-C4'-P energy: -49.268 tors. eta vs tors. theta energy: -102.347 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -1110.827362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.827362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.365905 (E_RNA) where: Base-Base interactions energy: -778.415 where: short stacking energy: -326.088 Base-Backbone interact. energy: -2.182 local terms energy: -331.769363 where: bonds (distance) C4'-P energy: -76.958 bonds (distance) P-C4' energy: -58.747 flat angles C4'-P-C4' energy: -69.992 flat angles P-C4'-P energy: -44.173 tors. eta vs tors. theta energy: -81.900 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -1092.140612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.140612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.043456 (E_RNA) where: Base-Base interactions energy: -746.283 where: short stacking energy: -308.755 Base-Backbone interact. energy: 2.422 local terms energy: -349.181813 where: bonds (distance) C4'-P energy: -71.929 bonds (distance) P-C4' energy: -55.131 flat angles C4'-P-C4' energy: -79.618 flat angles P-C4'-P energy: -54.383 tors. eta vs tors. theta energy: -88.121 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -1065.288061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.288061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.029013 (E_RNA) where: Base-Base interactions energy: -737.205 where: short stacking energy: -307.212 Base-Backbone interact. energy: -2.518 local terms energy: -326.305619 where: bonds (distance) C4'-P energy: -73.940 bonds (distance) P-C4' energy: -58.646 flat angles C4'-P-C4' energy: -71.922 flat angles P-C4'-P energy: -30.702 tors. eta vs tors. theta energy: -91.097 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -1015.187086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.187086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.700139 (E_RNA) where: Base-Base interactions energy: -694.744 where: short stacking energy: -288.365 Base-Backbone interact. energy: 0.881 local terms energy: -322.837392 where: bonds (distance) C4'-P energy: -54.676 bonds (distance) P-C4' energy: -62.395 flat angles C4'-P-C4' energy: -68.051 flat angles P-C4'-P energy: -62.390 tors. eta vs tors. theta energy: -75.326 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1403.743356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.743356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.703696 (E_RNA) where: Base-Base interactions energy: -958.005 where: short stacking energy: -438.128 Base-Backbone interact. energy: 0.101 local terms energy: -446.800187 where: bonds (distance) C4'-P energy: -77.925 bonds (distance) P-C4' energy: -71.483 flat angles C4'-P-C4' energy: -96.359 flat angles P-C4'-P energy: -68.368 tors. eta vs tors. theta energy: -132.665 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -1318.866568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.866568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.320856 (E_RNA) where: Base-Base interactions energy: -887.164 where: short stacking energy: -399.516 Base-Backbone interact. energy: -0.398 local terms energy: -431.758993 where: bonds (distance) C4'-P energy: -78.223 bonds (distance) P-C4' energy: -78.793 flat angles C4'-P-C4' energy: -90.035 flat angles P-C4'-P energy: -63.356 tors. eta vs tors. theta energy: -121.352 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -1232.910455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.910455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.428487 (E_RNA) where: Base-Base interactions energy: -851.207 where: short stacking energy: -372.079 Base-Backbone interact. energy: -1.642 local terms energy: -380.578830 where: bonds (distance) C4'-P energy: -73.949 bonds (distance) P-C4' energy: -64.500 flat angles C4'-P-C4' energy: -83.079 flat angles P-C4'-P energy: -55.697 tors. eta vs tors. theta energy: -103.353 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -1226.243944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.243944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.938601 (E_RNA) where: Base-Base interactions energy: -846.261 where: short stacking energy: -386.406 Base-Backbone interact. energy: -0.316 local terms energy: -380.361971 where: bonds (distance) C4'-P energy: -67.838 bonds (distance) P-C4' energy: -61.614 flat angles C4'-P-C4' energy: -80.052 flat angles P-C4'-P energy: -58.210 tors. eta vs tors. theta energy: -112.647 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -1156.002296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.002296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.047147 (E_RNA) where: Base-Base interactions energy: -814.500 where: short stacking energy: -334.412 Base-Backbone interact. energy: -1.503 local terms energy: -341.044173 where: bonds (distance) C4'-P energy: -74.855 bonds (distance) P-C4' energy: -67.569 flat angles C4'-P-C4' energy: -67.907 flat angles P-C4'-P energy: -36.638 tors. eta vs tors. theta energy: -94.075 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -1151.458726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.458726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.986356 (E_RNA) where: Base-Base interactions energy: -825.602 where: short stacking energy: -345.372 Base-Backbone interact. energy: 1.876 local terms energy: -328.260983 where: bonds (distance) C4'-P energy: -58.896 bonds (distance) P-C4' energy: -59.867 flat angles C4'-P-C4' energy: -74.611 flat angles P-C4'-P energy: -45.076 tors. eta vs tors. theta energy: -89.811 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -1101.800737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.800737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.474322 (E_RNA) where: Base-Base interactions energy: -782.296 where: short stacking energy: -328.423 Base-Backbone interact. energy: 3.301 local terms energy: -323.479232 where: bonds (distance) C4'-P energy: -39.898 bonds (distance) P-C4' energy: -62.780 flat angles C4'-P-C4' energy: -73.445 flat angles P-C4'-P energy: -61.418 tors. eta vs tors. theta energy: -85.938 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -1092.451707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.451707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.052635 (E_RNA) where: Base-Base interactions energy: -744.695 where: short stacking energy: -320.253 Base-Backbone interact. energy: -1.353 local terms energy: -347.004077 where: bonds (distance) C4'-P energy: -66.684 bonds (distance) P-C4' energy: -64.952 flat angles C4'-P-C4' energy: -67.999 flat angles P-C4'-P energy: -54.439 tors. eta vs tors. theta energy: -92.931 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -1045.816672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.816672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.308515 (E_RNA) where: Base-Base interactions energy: -732.659 where: short stacking energy: -301.805 Base-Backbone interact. energy: 3.312 local terms energy: -317.962074 where: bonds (distance) C4'-P energy: -53.766 bonds (distance) P-C4' energy: -63.103 flat angles C4'-P-C4' energy: -75.932 flat angles P-C4'-P energy: -40.905 tors. eta vs tors. theta energy: -84.256 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -1012.894419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.894419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.291556 (E_RNA) where: Base-Base interactions energy: -702.857 where: short stacking energy: -291.945 Base-Backbone interact. energy: -0.782 local terms energy: -310.652265 where: bonds (distance) C4'-P energy: -52.871 bonds (distance) P-C4' energy: -68.267 flat angles C4'-P-C4' energy: -76.644 flat angles P-C4'-P energy: -44.470 tors. eta vs tors. theta energy: -68.400 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1400.390248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.390248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.710280 (E_RNA) where: Base-Base interactions energy: -981.049 where: short stacking energy: -435.379 Base-Backbone interact. energy: -2.472 local terms energy: -417.189682 where: bonds (distance) C4'-P energy: -68.003 bonds (distance) P-C4' energy: -67.353 flat angles C4'-P-C4' energy: -93.025 flat angles P-C4'-P energy: -61.389 tors. eta vs tors. theta energy: -127.420 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -1314.114655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.114655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.779575 (E_RNA) where: Base-Base interactions energy: -907.110 where: short stacking energy: -405.837 Base-Backbone interact. energy: -0.540 local terms energy: -407.129634 where: bonds (distance) C4'-P energy: -70.215 bonds (distance) P-C4' energy: -72.569 flat angles C4'-P-C4' energy: -86.145 flat angles P-C4'-P energy: -57.773 tors. eta vs tors. theta energy: -120.428 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -1249.132948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.132948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.056103 (E_RNA) where: Base-Base interactions energy: -863.551 where: short stacking energy: -379.908 Base-Backbone interact. energy: -1.112 local terms energy: -385.393122 where: bonds (distance) C4'-P energy: -66.022 bonds (distance) P-C4' energy: -76.188 flat angles C4'-P-C4' energy: -78.073 flat angles P-C4'-P energy: -57.018 tors. eta vs tors. theta energy: -108.093 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -1216.558150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.558150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.001793 (E_RNA) where: Base-Base interactions energy: -837.991 where: short stacking energy: -369.806 Base-Backbone interact. energy: -1.123 local terms energy: -377.887594 where: bonds (distance) C4'-P energy: -60.697 bonds (distance) P-C4' energy: -65.915 flat angles C4'-P-C4' energy: -90.923 flat angles P-C4'-P energy: -59.608 tors. eta vs tors. theta energy: -100.744 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -1206.668037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.668037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.852787 (E_RNA) where: Base-Base interactions energy: -830.218 where: short stacking energy: -367.081 Base-Backbone interact. energy: 1.200 local terms energy: -378.834328 where: bonds (distance) C4'-P energy: -66.593 bonds (distance) P-C4' energy: -71.175 flat angles C4'-P-C4' energy: -79.563 flat angles P-C4'-P energy: -58.878 tors. eta vs tors. theta energy: -102.626 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -1145.926032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.926032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.637080 (E_RNA) where: Base-Base interactions energy: -790.453 where: short stacking energy: -335.898 Base-Backbone interact. energy: -0.765 local terms energy: -355.419682 where: bonds (distance) C4'-P energy: -70.091 bonds (distance) P-C4' energy: -67.640 flat angles C4'-P-C4' energy: -75.906 flat angles P-C4'-P energy: -45.383 tors. eta vs tors. theta energy: -96.399 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -1125.872482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.872482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.335240 (E_RNA) where: Base-Base interactions energy: -785.356 where: short stacking energy: -332.930 Base-Backbone interact. energy: -0.931 local terms energy: -340.048476 where: bonds (distance) C4'-P energy: -64.861 bonds (distance) P-C4' energy: -73.382 flat angles C4'-P-C4' energy: -75.072 flat angles P-C4'-P energy: -37.237 tors. eta vs tors. theta energy: -89.496 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -1076.798589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.798589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.895640 (E_RNA) where: Base-Base interactions energy: -752.751 where: short stacking energy: -323.013 Base-Backbone interact. energy: 0.286 local terms energy: -325.430739 where: bonds (distance) C4'-P energy: -63.652 bonds (distance) P-C4' energy: -66.954 flat angles C4'-P-C4' energy: -69.030 flat angles P-C4'-P energy: -36.958 tors. eta vs tors. theta energy: -88.836 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -1065.053260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.053260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.806158 (E_RNA) where: Base-Base interactions energy: -759.593 where: short stacking energy: -304.029 Base-Backbone interact. energy: 0.430 local terms energy: -306.643789 where: bonds (distance) C4'-P energy: -53.122 bonds (distance) P-C4' energy: -68.386 flat angles C4'-P-C4' energy: -64.071 flat angles P-C4'-P energy: -41.198 tors. eta vs tors. theta energy: -79.866 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -1010.017436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.017436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.039000 (E_RNA) where: Base-Base interactions energy: -700.656 where: short stacking energy: -283.529 Base-Backbone interact. energy: 3.654 local terms energy: -314.036780 where: bonds (distance) C4'-P energy: -52.384 bonds (distance) P-C4' energy: -80.304 flat angles C4'-P-C4' energy: -63.843 flat angles P-C4'-P energy: -46.306 tors. eta vs tors. theta energy: -71.200 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1386.102249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.102249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.735590 (E_RNA) where: Base-Base interactions energy: -961.375 where: short stacking energy: -441.130 Base-Backbone interact. energy: -1.690 local terms energy: -423.670668 where: bonds (distance) C4'-P energy: -71.054 bonds (distance) P-C4' energy: -70.626 flat angles C4'-P-C4' energy: -87.930 flat angles P-C4'-P energy: -68.116 tors. eta vs tors. theta energy: -125.944 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -1315.769919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.769919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.365493 (E_RNA) where: Base-Base interactions energy: -896.281 where: short stacking energy: -405.142 Base-Backbone interact. energy: -0.474 local terms energy: -419.610106 where: bonds (distance) C4'-P energy: -77.133 bonds (distance) P-C4' energy: -79.673 flat angles C4'-P-C4' energy: -84.987 flat angles P-C4'-P energy: -54.646 tors. eta vs tors. theta energy: -123.171 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -1263.409646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.409646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.700998 (E_RNA) where: Base-Base interactions energy: -863.089 where: short stacking energy: -401.833 Base-Backbone interact. energy: -0.948 local terms energy: -399.663976 where: bonds (distance) C4'-P energy: -70.009 bonds (distance) P-C4' energy: -65.033 flat angles C4'-P-C4' energy: -85.748 flat angles P-C4'-P energy: -65.579 tors. eta vs tors. theta energy: -113.295 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -1235.546497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.546497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.054011 (E_RNA) where: Base-Base interactions energy: -843.801 where: short stacking energy: -391.420 Base-Backbone interact. energy: -0.795 local terms energy: -391.458381 where: bonds (distance) C4'-P energy: -63.985 bonds (distance) P-C4' energy: -78.771 flat angles C4'-P-C4' energy: -88.201 flat angles P-C4'-P energy: -51.382 tors. eta vs tors. theta energy: -109.120 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -1189.713012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.713012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.568980 (E_RNA) where: Base-Base interactions energy: -819.679 where: short stacking energy: -354.188 Base-Backbone interact. energy: 0.539 local terms energy: -371.428941 where: bonds (distance) C4'-P energy: -70.894 bonds (distance) P-C4' energy: -74.350 flat angles C4'-P-C4' energy: -74.447 flat angles P-C4'-P energy: -55.548 tors. eta vs tors. theta energy: -96.191 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -1153.906344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.906344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.516512 (E_RNA) where: Base-Base interactions energy: -798.231 where: short stacking energy: -340.646 Base-Backbone interact. energy: -0.196 local terms energy: -357.089758 where: bonds (distance) C4'-P energy: -59.685 bonds (distance) P-C4' energy: -63.401 flat angles C4'-P-C4' energy: -81.405 flat angles P-C4'-P energy: -62.542 tors. eta vs tors. theta energy: -90.057 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -1150.379721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.379721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.236164 (E_RNA) where: Base-Base interactions energy: -775.560 where: short stacking energy: -337.891 Base-Backbone interact. energy: -0.535 local terms energy: -375.141503 where: bonds (distance) C4'-P energy: -70.386 bonds (distance) P-C4' energy: -79.223 flat angles C4'-P-C4' energy: -84.762 flat angles P-C4'-P energy: -53.152 tors. eta vs tors. theta energy: -87.620 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -1060.179502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.179502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.226638 (E_RNA) where: Base-Base interactions energy: -743.244 where: short stacking energy: -313.037 Base-Backbone interact. energy: 0.285 local terms energy: -318.267083 where: bonds (distance) C4'-P energy: -57.462 bonds (distance) P-C4' energy: -57.744 flat angles C4'-P-C4' energy: -75.860 flat angles P-C4'-P energy: -47.696 tors. eta vs tors. theta energy: -79.505 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -1086.919743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.919743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.538562 (E_RNA) where: Base-Base interactions energy: -738.306 where: short stacking energy: -313.328 Base-Backbone interact. energy: 0.501 local terms energy: -350.734289 where: bonds (distance) C4'-P energy: -77.958 bonds (distance) P-C4' energy: -51.685 flat angles C4'-P-C4' energy: -73.347 flat angles P-C4'-P energy: -52.991 tors. eta vs tors. theta energy: -94.754 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -1028.728855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.728855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.089061 (E_RNA) where: Base-Base interactions energy: -713.151 where: short stacking energy: -290.821 Base-Backbone interact. energy: -1.873 local terms energy: -315.065468 where: bonds (distance) C4'-P energy: -56.532 bonds (distance) P-C4' energy: -67.742 flat angles C4'-P-C4' energy: -73.070 flat angles P-C4'-P energy: -41.519 tors. eta vs tors. theta energy: -76.202 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1393.719930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.719930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.577264 (E_RNA) where: Base-Base interactions energy: -959.326 where: short stacking energy: -424.971 Base-Backbone interact. energy: -0.083 local terms energy: -435.169097 where: bonds (distance) C4'-P energy: -65.435 bonds (distance) P-C4' energy: -86.249 flat angles C4'-P-C4' energy: -93.050 flat angles P-C4'-P energy: -60.016 tors. eta vs tors. theta energy: -130.418 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -1316.757734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.757734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.443306 (E_RNA) where: Base-Base interactions energy: -903.163 where: short stacking energy: -404.901 Base-Backbone interact. energy: -0.409 local terms energy: -413.871642 where: bonds (distance) C4'-P energy: -76.307 bonds (distance) P-C4' energy: -72.495 flat angles C4'-P-C4' energy: -91.750 flat angles P-C4'-P energy: -58.748 tors. eta vs tors. theta energy: -114.571 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -1291.787004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.787004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.019052 (E_RNA) where: Base-Base interactions energy: -900.905 where: short stacking energy: -399.516 Base-Backbone interact. energy: -0.292 local terms energy: -391.821908 where: bonds (distance) C4'-P energy: -58.788 bonds (distance) P-C4' energy: -74.033 flat angles C4'-P-C4' energy: -88.846 flat angles P-C4'-P energy: -51.507 tors. eta vs tors. theta energy: -118.647 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -1272.395371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.395371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.077242 (E_RNA) where: Base-Base interactions energy: -875.859 where: short stacking energy: -381.404 Base-Backbone interact. energy: -1.718 local terms energy: -395.500212 where: bonds (distance) C4'-P energy: -69.954 bonds (distance) P-C4' energy: -78.530 flat angles C4'-P-C4' energy: -73.977 flat angles P-C4'-P energy: -55.118 tors. eta vs tors. theta energy: -117.921 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -1186.720289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.720289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.239993 (E_RNA) where: Base-Base interactions energy: -817.905 where: short stacking energy: -356.921 Base-Backbone interact. energy: -1.217 local terms energy: -368.117383 where: bonds (distance) C4'-P energy: -71.392 bonds (distance) P-C4' energy: -69.866 flat angles C4'-P-C4' energy: -74.413 flat angles P-C4'-P energy: -62.324 tors. eta vs tors. theta energy: -90.123 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -1147.900100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.900100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.941077 (E_RNA) where: Base-Base interactions energy: -794.292 where: short stacking energy: -348.100 Base-Backbone interact. energy: -1.481 local terms energy: -353.167908 where: bonds (distance) C4'-P energy: -66.840 bonds (distance) P-C4' energy: -65.526 flat angles C4'-P-C4' energy: -80.542 flat angles P-C4'-P energy: -46.176 tors. eta vs tors. theta energy: -94.083 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -1114.745515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.745515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.561050 (E_RNA) where: Base-Base interactions energy: -777.165 where: short stacking energy: -315.613 Base-Backbone interact. energy: -1.309 local terms energy: -337.086319 where: bonds (distance) C4'-P energy: -78.223 bonds (distance) P-C4' energy: -42.959 flat angles C4'-P-C4' energy: -72.517 flat angles P-C4'-P energy: -50.532 tors. eta vs tors. theta energy: -92.856 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -1081.846985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.846985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.717582 (E_RNA) where: Base-Base interactions energy: -739.561 where: short stacking energy: -324.515 Base-Backbone interact. energy: -1.413 local terms energy: -341.743489 where: bonds (distance) C4'-P energy: -68.204 bonds (distance) P-C4' energy: -65.742 flat angles C4'-P-C4' energy: -77.835 flat angles P-C4'-P energy: -45.107 tors. eta vs tors. theta energy: -84.856 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -1070.792220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.792220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.485605 (E_RNA) where: Base-Base interactions energy: -742.646 where: short stacking energy: -317.419 Base-Backbone interact. energy: 0.394 local terms energy: -330.233419 where: bonds (distance) C4'-P energy: -55.676 bonds (distance) P-C4' energy: -63.130 flat angles C4'-P-C4' energy: -67.468 flat angles P-C4'-P energy: -44.723 tors. eta vs tors. theta energy: -99.237 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -1009.205334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.205334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.566625 (E_RNA) where: Base-Base interactions energy: -699.195 where: short stacking energy: -289.578 Base-Backbone interact. energy: -0.986 local terms energy: -310.385159 where: bonds (distance) C4'-P energy: -46.995 bonds (distance) P-C4' energy: -67.154 flat angles C4'-P-C4' energy: -64.828 flat angles P-C4'-P energy: -50.788 tors. eta vs tors. theta energy: -80.620 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -1408.548285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.548285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.965860 (E_RNA) where: Base-Base interactions energy: -980.947 where: short stacking energy: -429.248 Base-Backbone interact. energy: -0.828 local terms energy: -427.190854 where: bonds (distance) C4'-P energy: -75.974 bonds (distance) P-C4' energy: -76.796 flat angles C4'-P-C4' energy: -82.997 flat angles P-C4'-P energy: -70.810 tors. eta vs tors. theta energy: -120.613 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -1313.342986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.342986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.931895 (E_RNA) where: Base-Base interactions energy: -917.553 where: short stacking energy: -423.578 Base-Backbone interact. energy: 0.237 local terms energy: -396.616296 where: bonds (distance) C4'-P energy: -68.254 bonds (distance) P-C4' energy: -77.441 flat angles C4'-P-C4' energy: -85.970 flat angles P-C4'-P energy: -44.440 tors. eta vs tors. theta energy: -120.511 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -1241.928748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.928748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.312920 (E_RNA) where: Base-Base interactions energy: -851.536 where: short stacking energy: -368.396 Base-Backbone interact. energy: -0.711 local terms energy: -390.065259 where: bonds (distance) C4'-P energy: -86.969 bonds (distance) P-C4' energy: -79.068 flat angles C4'-P-C4' energy: -77.394 flat angles P-C4'-P energy: -51.296 tors. eta vs tors. theta energy: -95.338 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -1192.832631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.832631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.111363 (E_RNA) where: Base-Base interactions energy: -836.878 where: short stacking energy: -355.743 Base-Backbone interact. energy: -1.077 local terms energy: -355.156432 where: bonds (distance) C4'-P energy: -64.032 bonds (distance) P-C4' energy: -74.028 flat angles C4'-P-C4' energy: -83.228 flat angles P-C4'-P energy: -41.636 tors. eta vs tors. theta energy: -92.232 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -1220.886637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.886637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.513132 (E_RNA) where: Base-Base interactions energy: -831.076 where: short stacking energy: -367.927 Base-Backbone interact. energy: -0.813 local terms energy: -389.624472 where: bonds (distance) C4'-P energy: -65.098 bonds (distance) P-C4' energy: -74.798 flat angles C4'-P-C4' energy: -80.021 flat angles P-C4'-P energy: -58.598 tors. eta vs tors. theta energy: -111.109 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -1129.237740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.237740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.436075 (E_RNA) where: Base-Base interactions energy: -780.799 where: short stacking energy: -327.775 Base-Backbone interact. energy: -0.746 local terms energy: -348.891437 where: bonds (distance) C4'-P energy: -67.584 bonds (distance) P-C4' energy: -62.515 flat angles C4'-P-C4' energy: -75.362 flat angles P-C4'-P energy: -54.060 tors. eta vs tors. theta energy: -89.370 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -1125.614358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.614358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.140711 (E_RNA) where: Base-Base interactions energy: -773.094 where: short stacking energy: -324.809 Base-Backbone interact. energy: -0.007 local terms energy: -353.038981 where: bonds (distance) C4'-P energy: -57.749 bonds (distance) P-C4' energy: -69.507 flat angles C4'-P-C4' energy: -80.058 flat angles P-C4'-P energy: -53.736 tors. eta vs tors. theta energy: -91.988 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -1077.694531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.694531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.807198 (E_RNA) where: Base-Base interactions energy: -743.118 where: short stacking energy: -305.925 Base-Backbone interact. energy: -0.800 local terms energy: -334.889626 where: bonds (distance) C4'-P energy: -68.080 bonds (distance) P-C4' energy: -65.218 flat angles C4'-P-C4' energy: -75.353 flat angles P-C4'-P energy: -41.086 tors. eta vs tors. theta energy: -85.153 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -1042.360730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.360730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.290247 (E_RNA) where: Base-Base interactions energy: -719.524 where: short stacking energy: -305.671 Base-Backbone interact. energy: -0.297 local terms energy: -323.469085 where: bonds (distance) C4'-P energy: -56.658 bonds (distance) P-C4' energy: -65.654 flat angles C4'-P-C4' energy: -75.886 flat angles P-C4'-P energy: -44.250 tors. eta vs tors. theta energy: -81.021 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -1012.904189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.904189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.504452 (E_RNA) where: Base-Base interactions energy: -722.466 where: short stacking energy: -291.526 Base-Backbone interact. energy: 4.628 local terms energy: -295.667026 where: bonds (distance) C4'-P energy: -65.670 bonds (distance) P-C4' energy: -44.861 flat angles C4'-P-C4' energy: -65.294 flat angles P-C4'-P energy: -42.068 tors. eta vs tors. theta energy: -77.774 Dist. restrs. and SS energy: 0.600 (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: 324 Temperature: 0.900000 Total energy: -1437.699211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.699211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.216893 (E_RNA) where: Base-Base interactions energy: -995.944 where: short stacking energy: -441.725 Base-Backbone interact. energy: -1.271 local terms energy: -441.001864 where: bonds (distance) C4'-P energy: -75.196 bonds (distance) P-C4' energy: -77.663 flat angles C4'-P-C4' energy: -89.729 flat angles P-C4'-P energy: -68.786 tors. eta vs tors. theta energy: -129.627 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -1340.631207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.631207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.546617 (E_RNA) where: Base-Base interactions energy: -923.192 where: short stacking energy: -432.797 Base-Backbone interact. energy: -2.471 local terms energy: -415.883049 where: bonds (distance) C4'-P energy: -67.405 bonds (distance) P-C4' energy: -71.651 flat angles C4'-P-C4' energy: -90.352 flat angles P-C4'-P energy: -60.243 tors. eta vs tors. theta energy: -126.233 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -1250.334269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.334269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.978639 (E_RNA) where: Base-Base interactions energy: -853.656 where: short stacking energy: -372.424 Base-Backbone interact. energy: 0.404 local terms energy: -397.726339 where: bonds (distance) C4'-P energy: -73.500 bonds (distance) P-C4' energy: -70.974 flat angles C4'-P-C4' energy: -85.463 flat angles P-C4'-P energy: -60.910 tors. eta vs tors. theta energy: -106.880 Dist. restrs. and SS energy: 0.644 (S_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: 324 Temperature: 1.050000 Total energy: -1202.343655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.343655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.959671 (E_RNA) where: Base-Base interactions energy: -833.448 where: short stacking energy: -362.071 Base-Backbone interact. energy: -0.579 local terms energy: -369.932677 where: bonds (distance) C4'-P energy: -70.822 bonds (distance) P-C4' energy: -71.943 flat angles C4'-P-C4' energy: -73.314 flat angles P-C4'-P energy: -47.982 tors. eta vs tors. theta energy: -105.872 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -1206.763497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.763497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.932023 (E_RNA) where: Base-Base interactions energy: -826.255 where: short stacking energy: -361.444 Base-Backbone interact. energy: 0.763 local terms energy: -382.439832 where: bonds (distance) C4'-P energy: -66.869 bonds (distance) P-C4' energy: -72.461 flat angles C4'-P-C4' energy: -78.700 flat angles P-C4'-P energy: -49.750 tors. eta vs tors. theta energy: -114.661 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -1169.750809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.750809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.487296 (E_RNA) where: Base-Base interactions energy: -803.146 where: short stacking energy: -325.269 Base-Backbone interact. energy: 1.759 local terms energy: -369.099962 where: bonds (distance) C4'-P energy: -68.691 bonds (distance) P-C4' energy: -67.191 flat angles C4'-P-C4' energy: -75.769 flat angles P-C4'-P energy: -60.721 tors. eta vs tors. theta energy: -96.727 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -1095.043463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.043463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.861306 (E_RNA) where: Base-Base interactions energy: -756.640 where: short stacking energy: -321.193 Base-Backbone interact. energy: 1.067 local terms energy: -340.288366 where: bonds (distance) C4'-P energy: -63.656 bonds (distance) P-C4' energy: -74.049 flat angles C4'-P-C4' energy: -80.756 flat angles P-C4'-P energy: -46.573 tors. eta vs tors. theta energy: -75.254 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -1120.653361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.653361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.795109 (E_RNA) where: Base-Base interactions energy: -786.231 where: short stacking energy: -322.964 Base-Backbone interact. energy: -1.886 local terms energy: -333.678115 where: bonds (distance) C4'-P energy: -61.962 bonds (distance) P-C4' energy: -64.396 flat angles C4'-P-C4' energy: -70.963 flat angles P-C4'-P energy: -44.371 tors. eta vs tors. theta energy: -91.986 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -1039.754617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.754617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.497219 (E_RNA) where: Base-Base interactions energy: -712.474 where: short stacking energy: -285.814 Base-Backbone interact. energy: 0.965 local terms energy: -328.987350 where: bonds (distance) C4'-P energy: -63.460 bonds (distance) P-C4' energy: -60.056 flat angles C4'-P-C4' energy: -69.815 flat angles P-C4'-P energy: -60.829 tors. eta vs tors. theta energy: -74.828 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -997.456105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.456105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.074003 (E_RNA) where: Base-Base interactions energy: -685.796 where: short stacking energy: -279.328 Base-Backbone interact. energy: 0.863 local terms energy: -319.140724 where: bonds (distance) C4'-P energy: -59.483 bonds (distance) P-C4' energy: -71.514 flat angles C4'-P-C4' energy: -63.730 flat angles P-C4'-P energy: -44.841 tors. eta vs tors. theta energy: -79.573 Dist. restrs. and SS energy: 6.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1419.528575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.528575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.941585 (E_RNA) where: Base-Base interactions energy: -992.601 where: short stacking energy: -441.336 Base-Backbone interact. energy: 1.514 local terms energy: -428.853855 where: bonds (distance) C4'-P energy: -73.643 bonds (distance) P-C4' energy: -77.639 flat angles C4'-P-C4' energy: -87.896 flat angles P-C4'-P energy: -64.386 tors. eta vs tors. theta energy: -125.291 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -1321.546189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.546189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.003559 (E_RNA) where: Base-Base interactions energy: -905.336 where: short stacking energy: -418.937 Base-Backbone interact. energy: 0.033 local terms energy: -416.700071 where: bonds (distance) C4'-P energy: -64.332 bonds (distance) P-C4' energy: -71.699 flat angles C4'-P-C4' energy: -86.497 flat angles P-C4'-P energy: -68.828 tors. eta vs tors. theta energy: -125.344 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -1283.100174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.100174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.812065 (E_RNA) where: Base-Base interactions energy: -873.238 where: short stacking energy: -394.898 Base-Backbone interact. energy: 0.866 local terms energy: -412.439905 where: bonds (distance) C4'-P energy: -77.140 bonds (distance) P-C4' energy: -79.492 flat angles C4'-P-C4' energy: -83.929 flat angles P-C4'-P energy: -54.143 tors. eta vs tors. theta energy: -117.737 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -1229.870078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.870078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.531462 (E_RNA) where: Base-Base interactions energy: -838.445 where: short stacking energy: -370.668 Base-Backbone interact. energy: 1.490 local terms energy: -393.576460 where: bonds (distance) C4'-P energy: -69.788 bonds (distance) P-C4' energy: -70.196 flat angles C4'-P-C4' energy: -87.131 flat angles P-C4'-P energy: -56.892 tors. eta vs tors. theta energy: -109.569 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -1204.188104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.188104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.960469 (E_RNA) where: Base-Base interactions energy: -821.304 where: short stacking energy: -353.565 Base-Backbone interact. energy: -0.881 local terms energy: -382.775335 where: bonds (distance) C4'-P energy: -63.299 bonds (distance) P-C4' energy: -78.240 flat angles C4'-P-C4' energy: -83.365 flat angles P-C4'-P energy: -55.114 tors. eta vs tors. theta energy: -102.757 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -1165.505305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.505305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.210138 (E_RNA) where: Base-Base interactions energy: -818.085 where: short stacking energy: -341.858 Base-Backbone interact. energy: -0.842 local terms energy: -347.282736 where: bonds (distance) C4'-P energy: -64.497 bonds (distance) P-C4' energy: -61.198 flat angles C4'-P-C4' energy: -69.822 flat angles P-C4'-P energy: -50.667 tors. eta vs tors. theta energy: -101.098 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -1115.316932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.316932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.893190 (E_RNA) where: Base-Base interactions energy: -766.100 where: short stacking energy: -336.581 Base-Backbone interact. energy: -0.026 local terms energy: -349.767225 where: bonds (distance) C4'-P energy: -67.224 bonds (distance) P-C4' energy: -66.725 flat angles C4'-P-C4' energy: -72.481 flat angles P-C4'-P energy: -54.053 tors. eta vs tors. theta energy: -89.284 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -1110.368150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.368150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.512224 (E_RNA) where: Base-Base interactions energy: -757.736 where: short stacking energy: -322.795 Base-Backbone interact. energy: -0.993 local terms energy: -352.783453 where: bonds (distance) C4'-P energy: -69.608 bonds (distance) P-C4' energy: -67.755 flat angles C4'-P-C4' energy: -75.220 flat angles P-C4'-P energy: -45.945 tors. eta vs tors. theta energy: -94.256 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -1054.240461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.240461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.348826 (E_RNA) where: Base-Base interactions energy: -734.901 where: short stacking energy: -311.982 Base-Backbone interact. energy: -1.813 local terms energy: -318.634328 where: bonds (distance) C4'-P energy: -52.295 bonds (distance) P-C4' energy: -53.474 flat angles C4'-P-C4' energy: -76.960 flat angles P-C4'-P energy: -44.534 tors. eta vs tors. theta energy: -91.371 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -972.502343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.502343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.562663 (E_RNA) where: Base-Base interactions energy: -687.763 where: short stacking energy: -279.115 Base-Backbone interact. energy: 0.302 local terms energy: -289.101543 where: bonds (distance) C4'-P energy: -42.160 bonds (distance) P-C4' energy: -69.587 flat angles C4'-P-C4' energy: -58.829 flat angles P-C4'-P energy: -48.592 tors. eta vs tors. theta energy: -69.933 Dist. restrs. and SS energy: 4.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1359.802762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.802762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.972247 (E_RNA) where: Base-Base interactions energy: -931.239 where: short stacking energy: -437.229 Base-Backbone interact. energy: -1.622 local terms energy: -428.111847 where: bonds (distance) C4'-P energy: -76.653 bonds (distance) P-C4' energy: -77.884 flat angles C4'-P-C4' energy: -90.065 flat angles P-C4'-P energy: -58.395 tors. eta vs tors. theta energy: -125.114 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -1378.523211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.523211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.763770 (E_RNA) where: Base-Base interactions energy: -967.771 where: short stacking energy: -425.200 Base-Backbone interact. energy: -0.504 local terms energy: -411.489497 where: bonds (distance) C4'-P energy: -68.839 bonds (distance) P-C4' energy: -63.415 flat angles C4'-P-C4' energy: -91.177 flat angles P-C4'-P energy: -64.384 tors. eta vs tors. theta energy: -123.674 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -1287.800286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.800286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.010522 (E_RNA) where: Base-Base interactions energy: -906.671 where: short stacking energy: -401.945 Base-Backbone interact. energy: 2.116 local terms energy: -384.455735 where: bonds (distance) C4'-P energy: -71.343 bonds (distance) P-C4' energy: -74.121 flat angles C4'-P-C4' energy: -73.352 flat angles P-C4'-P energy: -48.840 tors. eta vs tors. theta energy: -116.799 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -1222.156410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.156410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.585536 (E_RNA) where: Base-Base interactions energy: -848.418 where: short stacking energy: -369.776 Base-Backbone interact. energy: -0.433 local terms energy: -373.734691 where: bonds (distance) C4'-P energy: -72.457 bonds (distance) P-C4' energy: -51.119 flat angles C4'-P-C4' energy: -82.891 flat angles P-C4'-P energy: -60.003 tors. eta vs tors. theta energy: -107.265 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -1196.018701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.018701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.871112 (E_RNA) where: Base-Base interactions energy: -780.982 where: short stacking energy: -347.323 Base-Backbone interact. energy: -1.645 local terms energy: -415.243416 where: bonds (distance) C4'-P energy: -70.206 bonds (distance) P-C4' energy: -84.293 flat angles C4'-P-C4' energy: -84.941 flat angles P-C4'-P energy: -63.635 tors. eta vs tors. theta energy: -112.168 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -1198.666532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.666532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.941368 (E_RNA) where: Base-Base interactions energy: -809.280 where: short stacking energy: -350.436 Base-Backbone interact. energy: -0.291 local terms energy: -389.370718 where: bonds (distance) C4'-P energy: -71.144 bonds (distance) P-C4' energy: -65.795 flat angles C4'-P-C4' energy: -81.896 flat angles P-C4'-P energy: -56.412 tors. eta vs tors. theta energy: -114.124 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -1085.175156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.175156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.044634 (E_RNA) where: Base-Base interactions energy: -733.236 where: short stacking energy: -298.364 Base-Backbone interact. energy: -1.242 local terms energy: -351.566305 where: bonds (distance) C4'-P energy: -73.685 bonds (distance) P-C4' energy: -63.786 flat angles C4'-P-C4' energy: -85.539 flat angles P-C4'-P energy: -46.101 tors. eta vs tors. theta energy: -82.456 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -1077.828830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.828830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.845222 (E_RNA) where: Base-Base interactions energy: -758.951 where: short stacking energy: -301.864 Base-Backbone interact. energy: -1.461 local terms energy: -319.432273 where: bonds (distance) C4'-P energy: -68.703 bonds (distance) P-C4' energy: -51.585 flat angles C4'-P-C4' energy: -76.155 flat angles P-C4'-P energy: -54.988 tors. eta vs tors. theta energy: -68.001 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -1044.376072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.376072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.083305 (E_RNA) where: Base-Base interactions energy: -716.879 where: short stacking energy: -297.458 Base-Backbone interact. energy: -1.695 local terms energy: -326.508979 where: bonds (distance) C4'-P energy: -65.664 bonds (distance) P-C4' energy: -66.570 flat angles C4'-P-C4' energy: -71.336 flat angles P-C4'-P energy: -48.776 tors. eta vs tors. theta energy: -74.163 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -993.401114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.401114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.792197 (E_RNA) where: Base-Base interactions energy: -689.653 where: short stacking energy: -261.025 Base-Backbone interact. energy: -1.233 local terms energy: -305.906275 where: bonds (distance) C4'-P energy: -60.239 bonds (distance) P-C4' energy: -59.152 flat angles C4'-P-C4' energy: -76.120 flat angles P-C4'-P energy: -50.176 tors. eta vs tors. theta energy: -60.220 Dist. restrs. and SS energy: 3.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -1345.795292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.795292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.517618 (E_RNA) where: Base-Base interactions energy: -925.127 where: short stacking energy: -421.052 Base-Backbone interact. energy: 2.025 local terms energy: -423.415209 where: bonds (distance) C4'-P energy: -65.889 bonds (distance) P-C4' energy: -85.393 flat angles C4'-P-C4' energy: -82.219 flat angles P-C4'-P energy: -66.624 tors. eta vs tors. theta energy: -123.290 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -1370.420762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.420762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.059493 (E_RNA) where: Base-Base interactions energy: -956.030 where: short stacking energy: -414.033 Base-Backbone interact. energy: -2.214 local terms energy: -412.815714 where: bonds (distance) C4'-P energy: -64.950 bonds (distance) P-C4' energy: -81.960 flat angles C4'-P-C4' energy: -86.146 flat angles P-C4'-P energy: -58.853 tors. eta vs tors. theta energy: -120.906 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -1300.486369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.486369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.285136 (E_RNA) where: Base-Base interactions energy: -909.226 where: short stacking energy: -387.906 Base-Backbone interact. energy: -1.538 local terms energy: -390.520772 where: bonds (distance) C4'-P energy: -72.816 bonds (distance) P-C4' energy: -78.223 flat angles C4'-P-C4' energy: -77.406 flat angles P-C4'-P energy: -50.531 tors. eta vs tors. theta energy: -111.545 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -1221.438307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.438307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.758933 (E_RNA) where: Base-Base interactions energy: -830.344 where: short stacking energy: -376.160 Base-Backbone interact. energy: 0.022 local terms energy: -392.437420 where: bonds (distance) C4'-P energy: -76.462 bonds (distance) P-C4' energy: -69.060 flat angles C4'-P-C4' energy: -82.803 flat angles P-C4'-P energy: -58.431 tors. eta vs tors. theta energy: -105.683 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -1169.947936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.947936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.839619 (E_RNA) where: Base-Base interactions energy: -802.102 where: short stacking energy: -350.690 Base-Backbone interact. energy: -0.331 local terms energy: -368.407028 where: bonds (distance) C4'-P energy: -65.885 bonds (distance) P-C4' energy: -76.363 flat angles C4'-P-C4' energy: -68.110 flat angles P-C4'-P energy: -55.093 tors. eta vs tors. theta energy: -102.957 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -1161.144616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.144616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.696268 (E_RNA) where: Base-Base interactions energy: -781.818 where: short stacking energy: -340.169 Base-Backbone interact. energy: -0.436 local terms energy: -380.442331 where: bonds (distance) C4'-P energy: -68.350 bonds (distance) P-C4' energy: -75.931 flat angles C4'-P-C4' energy: -79.112 flat angles P-C4'-P energy: -55.679 tors. eta vs tors. theta energy: -101.371 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -1109.408545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.408545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.704755 (E_RNA) where: Base-Base interactions energy: -759.818 where: short stacking energy: -320.047 Base-Backbone interact. energy: -0.171 local terms energy: -350.715502 where: bonds (distance) C4'-P energy: -68.494 bonds (distance) P-C4' energy: -71.781 flat angles C4'-P-C4' energy: -73.747 flat angles P-C4'-P energy: -45.757 tors. eta vs tors. theta energy: -90.935 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -1109.646346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.646346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.785945 (E_RNA) where: Base-Base interactions energy: -758.239 where: short stacking energy: -325.320 Base-Backbone interact. energy: -0.116 local terms energy: -352.430496 where: bonds (distance) C4'-P energy: -71.936 bonds (distance) P-C4' energy: -66.279 flat angles C4'-P-C4' energy: -71.129 flat angles P-C4'-P energy: -48.939 tors. eta vs tors. theta energy: -94.147 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -1051.657496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.657496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.614917 (E_RNA) where: Base-Base interactions energy: -744.586 where: short stacking energy: -303.740 Base-Backbone interact. energy: -0.848 local terms energy: -307.180672 where: bonds (distance) C4'-P energy: -59.628 bonds (distance) P-C4' energy: -65.847 flat angles C4'-P-C4' energy: -53.517 flat angles P-C4'-P energy: -46.027 tors. eta vs tors. theta energy: -82.162 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -983.520283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.520283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.160990 (E_RNA) where: Base-Base interactions energy: -672.904 where: short stacking energy: -276.323 Base-Backbone interact. energy: -0.580 local terms energy: -311.676446 where: bonds (distance) C4'-P energy: -57.227 bonds (distance) P-C4' energy: -76.632 flat angles C4'-P-C4' energy: -64.220 flat angles P-C4'-P energy: -43.852 tors. eta vs tors. theta energy: -69.745 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -1383.469494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.469494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.783854 (E_RNA) where: Base-Base interactions energy: -965.497 where: short stacking energy: -405.792 Base-Backbone interact. energy: -1.597 local terms energy: -417.690200 where: bonds (distance) C4'-P energy: -74.619 bonds (distance) P-C4' energy: -68.934 flat angles C4'-P-C4' energy: -89.077 flat angles P-C4'-P energy: -62.812 tors. eta vs tors. theta energy: -122.248 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -1307.992024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.992024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.495657 (E_RNA) where: Base-Base interactions energy: -883.864 where: short stacking energy: -402.200 Base-Backbone interact. energy: -0.141 local terms energy: -424.491356 where: bonds (distance) C4'-P energy: -76.247 bonds (distance) P-C4' energy: -80.950 flat angles C4'-P-C4' energy: -87.706 flat angles P-C4'-P energy: -64.884 tors. eta vs tors. theta energy: -114.704 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -1295.782122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.782122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.415828 (E_RNA) where: Base-Base interactions energy: -901.907 where: short stacking energy: -392.915 Base-Backbone interact. energy: -1.428 local terms energy: -394.081332 where: bonds (distance) C4'-P energy: -59.937 bonds (distance) P-C4' energy: -69.487 flat angles C4'-P-C4' energy: -88.994 flat angles P-C4'-P energy: -54.417 tors. eta vs tors. theta energy: -121.246 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -1227.493710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.493710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.980403 (E_RNA) where: Base-Base interactions energy: -846.849 where: short stacking energy: -359.996 Base-Backbone interact. energy: -0.646 local terms energy: -381.485696 where: bonds (distance) C4'-P energy: -72.349 bonds (distance) P-C4' energy: -66.699 flat angles C4'-P-C4' energy: -81.171 flat angles P-C4'-P energy: -55.165 tors. eta vs tors. theta energy: -106.102 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -1173.658884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.658884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.805286 (E_RNA) where: Base-Base interactions energy: -830.400 where: short stacking energy: -364.334 Base-Backbone interact. energy: 0.218 local terms energy: -344.623206 where: bonds (distance) C4'-P energy: -64.965 bonds (distance) P-C4' energy: -56.002 flat angles C4'-P-C4' energy: -75.930 flat angles P-C4'-P energy: -50.288 tors. eta vs tors. theta energy: -97.438 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -1151.333878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.333878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.882740 (E_RNA) where: Base-Base interactions energy: -814.011 where: short stacking energy: -339.387 Base-Backbone interact. energy: 2.934 local terms energy: -340.805345 where: bonds (distance) C4'-P energy: -66.672 bonds (distance) P-C4' energy: -57.644 flat angles C4'-P-C4' energy: -75.384 flat angles P-C4'-P energy: -50.938 tors. eta vs tors. theta energy: -90.167 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -1121.451301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.451301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.040715 (E_RNA) where: Base-Base interactions energy: -777.693 where: short stacking energy: -324.639 Base-Backbone interact. energy: 2.033 local terms energy: -346.381419 where: bonds (distance) C4'-P energy: -59.924 bonds (distance) P-C4' energy: -68.496 flat angles C4'-P-C4' energy: -78.340 flat angles P-C4'-P energy: -49.512 tors. eta vs tors. theta energy: -90.109 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -1068.197324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.197324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.204075 (E_RNA) where: Base-Base interactions energy: -738.299 where: short stacking energy: -304.982 Base-Backbone interact. energy: 0.478 local terms energy: -331.382838 where: bonds (distance) C4'-P energy: -70.941 bonds (distance) P-C4' energy: -59.208 flat angles C4'-P-C4' energy: -69.092 flat angles P-C4'-P energy: -54.224 tors. eta vs tors. theta energy: -77.918 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -1007.733289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.733289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.215319 (E_RNA) where: Base-Base interactions energy: -699.748 where: short stacking energy: -280.961 Base-Backbone interact. energy: -1.182 local terms energy: -308.285816 where: bonds (distance) C4'-P energy: -57.909 bonds (distance) P-C4' energy: -65.253 flat angles C4'-P-C4' energy: -64.643 flat angles P-C4'-P energy: -46.804 tors. eta vs tors. theta energy: -73.677 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -1025.619715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.619715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.789838 (E_RNA) where: Base-Base interactions energy: -712.765 where: short stacking energy: -291.750 Base-Backbone interact. energy: 0.553 local terms energy: -314.577946 where: bonds (distance) C4'-P energy: -63.046 bonds (distance) P-C4' energy: -53.141 flat angles C4'-P-C4' energy: -62.750 flat angles P-C4'-P energy: -45.063 tors. eta vs tors. theta energy: -90.577 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -1410.374686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.374686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.038568 (E_RNA) where: Base-Base interactions energy: -980.662 where: short stacking energy: -438.642 Base-Backbone interact. energy: -0.945 local terms energy: -429.431242 where: bonds (distance) C4'-P energy: -70.003 bonds (distance) P-C4' energy: -77.152 flat angles C4'-P-C4' energy: -89.439 flat angles P-C4'-P energy: -61.670 tors. eta vs tors. theta energy: -131.168 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -1320.815992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.815992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.187286 (E_RNA) where: Base-Base interactions energy: -908.523 where: short stacking energy: -412.100 Base-Backbone interact. energy: 1.880 local terms energy: -414.544123 where: bonds (distance) C4'-P energy: -82.797 bonds (distance) P-C4' energy: -70.749 flat angles C4'-P-C4' energy: -86.079 flat angles P-C4'-P energy: -52.940 tors. eta vs tors. theta energy: -121.980 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -1294.130545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.130545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.587049 (E_RNA) where: Base-Base interactions energy: -891.016 where: short stacking energy: -405.865 Base-Backbone interact. energy: -1.761 local terms energy: -402.810743 where: bonds (distance) C4'-P energy: -72.359 bonds (distance) P-C4' energy: -67.447 flat angles C4'-P-C4' energy: -79.283 flat angles P-C4'-P energy: -63.525 tors. eta vs tors. theta energy: -120.197 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -1238.481833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.481833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.740817 (E_RNA) where: Base-Base interactions energy: -853.862 where: short stacking energy: -370.939 Base-Backbone interact. energy: 1.421 local terms energy: -386.299773 where: bonds (distance) C4'-P energy: -65.323 bonds (distance) P-C4' energy: -79.516 flat angles C4'-P-C4' energy: -85.957 flat angles P-C4'-P energy: -55.013 tors. eta vs tors. theta energy: -100.491 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -1162.898116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.898116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.348050 (E_RNA) where: Base-Base interactions energy: -790.828 where: short stacking energy: -330.429 Base-Backbone interact. energy: 1.207 local terms energy: -373.727052 where: bonds (distance) C4'-P energy: -79.423 bonds (distance) P-C4' energy: -74.326 flat angles C4'-P-C4' energy: -75.267 flat angles P-C4'-P energy: -48.565 tors. eta vs tors. theta energy: -96.147 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -1164.805643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.805643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.190566 (E_RNA) where: Base-Base interactions energy: -822.118 where: short stacking energy: -351.214 Base-Backbone interact. energy: -0.708 local terms energy: -342.364437 where: bonds (distance) C4'-P energy: -50.833 bonds (distance) P-C4' energy: -66.641 flat angles C4'-P-C4' energy: -73.461 flat angles P-C4'-P energy: -50.601 tors. eta vs tors. theta energy: -100.828 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -1115.214165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.214165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.633989 (E_RNA) where: Base-Base interactions energy: -770.731 where: short stacking energy: -322.625 Base-Backbone interact. energy: -0.709 local terms energy: -345.194262 where: bonds (distance) C4'-P energy: -55.125 bonds (distance) P-C4' energy: -71.765 flat angles C4'-P-C4' energy: -73.947 flat angles P-C4'-P energy: -56.328 tors. eta vs tors. theta energy: -88.029 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -1044.162002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.162002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.637335 (E_RNA) where: Base-Base interactions energy: -730.312 where: short stacking energy: -294.188 Base-Backbone interact. energy: 0.188 local terms energy: -316.513917 where: bonds (distance) C4'-P energy: -63.409 bonds (distance) P-C4' energy: -58.690 flat angles C4'-P-C4' energy: -69.779 flat angles P-C4'-P energy: -49.565 tors. eta vs tors. theta energy: -75.071 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -1057.063078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.063078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.407930 (E_RNA) where: Base-Base interactions energy: -722.053 where: short stacking energy: -305.492 Base-Backbone interact. energy: -0.406 local terms energy: -335.949148 where: bonds (distance) C4'-P energy: -70.331 bonds (distance) P-C4' energy: -46.743 flat angles C4'-P-C4' energy: -71.721 flat angles P-C4'-P energy: -53.896 tors. eta vs tors. theta energy: -93.258 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -1026.152118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.152118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.850937 (E_RNA) where: Base-Base interactions energy: -720.371 where: short stacking energy: -294.703 Base-Backbone interact. energy: 1.998 local terms energy: -309.477013 where: bonds (distance) C4'-P energy: -55.116 bonds (distance) P-C4' energy: -63.437 flat angles C4'-P-C4' energy: -70.966 flat angles P-C4'-P energy: -39.340 tors. eta vs tors. theta energy: -80.618 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1416.995045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.995045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.309584 (E_RNA) where: Base-Base interactions energy: -980.187 where: short stacking energy: -435.821 Base-Backbone interact. energy: 1.614 local terms energy: -438.736615 where: bonds (distance) C4'-P energy: -75.350 bonds (distance) P-C4' energy: -77.742 flat angles C4'-P-C4' energy: -94.688 flat angles P-C4'-P energy: -63.687 tors. eta vs tors. theta energy: -127.269 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -1313.064210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.064210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.637181 (E_RNA) where: Base-Base interactions energy: -899.785 where: short stacking energy: -392.575 Base-Backbone interact. energy: -1.856 local terms energy: -411.996972 where: bonds (distance) C4'-P energy: -66.037 bonds (distance) P-C4' energy: -77.847 flat angles C4'-P-C4' energy: -81.830 flat angles P-C4'-P energy: -65.636 tors. eta vs tors. theta energy: -120.647 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -1272.546205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.546205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.724530 (E_RNA) where: Base-Base interactions energy: -878.170 where: short stacking energy: -396.956 Base-Backbone interact. energy: 0.574 local terms energy: -396.129064 where: bonds (distance) C4'-P energy: -78.461 bonds (distance) P-C4' energy: -65.556 flat angles C4'-P-C4' energy: -84.102 flat angles P-C4'-P energy: -48.318 tors. eta vs tors. theta energy: -119.691 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -1233.694034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.694034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.698849 (E_RNA) where: Base-Base interactions energy: -839.804 where: short stacking energy: -381.044 Base-Backbone interact. energy: -0.769 local terms energy: -394.125857 where: bonds (distance) C4'-P energy: -70.189 bonds (distance) P-C4' energy: -64.337 flat angles C4'-P-C4' energy: -88.125 flat angles P-C4'-P energy: -61.094 tors. eta vs tors. theta energy: -110.381 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -1191.121895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.121895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.734108 (E_RNA) where: Base-Base interactions energy: -812.247 where: short stacking energy: -360.145 Base-Backbone interact. energy: -1.254 local terms energy: -378.232976 where: bonds (distance) C4'-P energy: -70.624 bonds (distance) P-C4' energy: -64.848 flat angles C4'-P-C4' energy: -82.787 flat angles P-C4'-P energy: -55.734 tors. eta vs tors. theta energy: -104.239 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -1164.153634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.153634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.039289 (E_RNA) where: Base-Base interactions energy: -808.862 where: short stacking energy: -328.684 Base-Backbone interact. energy: -0.435 local terms energy: -356.742354 where: bonds (distance) C4'-P energy: -65.123 bonds (distance) P-C4' energy: -66.421 flat angles C4'-P-C4' energy: -70.126 flat angles P-C4'-P energy: -61.613 tors. eta vs tors. theta energy: -93.459 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -1073.567871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.567871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.199007 (E_RNA) where: Base-Base interactions energy: -759.572 where: short stacking energy: -322.934 Base-Backbone interact. energy: 0.905 local terms energy: -317.531587 where: bonds (distance) C4'-P energy: -57.659 bonds (distance) P-C4' energy: -56.748 flat angles C4'-P-C4' energy: -68.010 flat angles P-C4'-P energy: -50.265 tors. eta vs tors. theta energy: -84.849 Dist. restrs. and SS energy: 2.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -1126.890667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.890667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.917493 (E_RNA) where: Base-Base interactions energy: -790.874 where: short stacking energy: -326.557 Base-Backbone interact. energy: -1.470 local terms energy: -335.573783 where: bonds (distance) C4'-P energy: -67.106 bonds (distance) P-C4' energy: -67.453 flat angles C4'-P-C4' energy: -66.322 flat angles P-C4'-P energy: -46.651 tors. eta vs tors. theta energy: -88.041 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -1043.299285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.299285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.112918 (E_RNA) where: Base-Base interactions energy: -717.002 where: short stacking energy: -281.033 Base-Backbone interact. energy: 0.953 local terms energy: -328.064385 where: bonds (distance) C4'-P energy: -60.166 bonds (distance) P-C4' energy: -70.233 flat angles C4'-P-C4' energy: -76.545 flat angles P-C4'-P energy: -43.479 tors. eta vs tors. theta energy: -77.640 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -1043.870103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.870103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.934514 (E_RNA) where: Base-Base interactions energy: -738.789 where: short stacking energy: -299.359 Base-Backbone interact. energy: -1.106 local terms energy: -305.039202 where: bonds (distance) C4'-P energy: -48.231 bonds (distance) P-C4' energy: -67.097 flat angles C4'-P-C4' energy: -69.504 flat angles P-C4'-P energy: -47.303 tors. eta vs tors. theta energy: -72.904 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1411.713280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.713280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.044151 (E_RNA) where: Base-Base interactions energy: -962.173 where: short stacking energy: -423.233 Base-Backbone interact. energy: 0.543 local terms energy: -451.413587 where: bonds (distance) C4'-P energy: -88.348 bonds (distance) P-C4' energy: -81.662 flat angles C4'-P-C4' energy: -90.259 flat angles P-C4'-P energy: -66.961 tors. eta vs tors. theta energy: -124.183 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -1289.139864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.139864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.231667 (E_RNA) where: Base-Base interactions energy: -880.606 where: short stacking energy: -389.859 Base-Backbone interact. energy: -0.253 local terms energy: -409.372535 where: bonds (distance) C4'-P energy: -73.212 bonds (distance) P-C4' energy: -75.254 flat angles C4'-P-C4' energy: -85.091 flat angles P-C4'-P energy: -63.088 tors. eta vs tors. theta energy: -112.729 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -1279.506681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.506681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.232748 (E_RNA) where: Base-Base interactions energy: -886.872 where: short stacking energy: -369.540 Base-Backbone interact. energy: -0.903 local terms energy: -392.457987 where: bonds (distance) C4'-P energy: -66.519 bonds (distance) P-C4' energy: -74.860 flat angles C4'-P-C4' energy: -83.095 flat angles P-C4'-P energy: -56.323 tors. eta vs tors. theta energy: -111.661 Dist. restrs. and SS energy: 0.726 (S_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: 331 Temperature: 1.050000 Total energy: -1250.737885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.737885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.704481 (E_RNA) where: Base-Base interactions energy: -870.167 where: short stacking energy: -397.715 Base-Backbone interact. energy: -0.204 local terms energy: -382.333445 where: bonds (distance) C4'-P energy: -63.504 bonds (distance) P-C4' energy: -72.348 flat angles C4'-P-C4' energy: -77.728 flat angles P-C4'-P energy: -59.001 tors. eta vs tors. theta energy: -109.752 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -1207.906272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.906272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.287787 (E_RNA) where: Base-Base interactions energy: -809.124 where: short stacking energy: -360.207 Base-Backbone interact. energy: -0.840 local terms energy: -398.323605 where: bonds (distance) C4'-P energy: -68.170 bonds (distance) P-C4' energy: -76.768 flat angles C4'-P-C4' energy: -93.033 flat angles P-C4'-P energy: -54.714 tors. eta vs tors. theta energy: -105.639 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -1120.053625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.053625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.134886 (E_RNA) where: Base-Base interactions energy: -794.819 where: short stacking energy: -323.341 Base-Backbone interact. energy: -1.063 local terms energy: -325.252788 where: bonds (distance) C4'-P energy: -56.470 bonds (distance) P-C4' energy: -62.626 flat angles C4'-P-C4' energy: -68.350 flat angles P-C4'-P energy: -45.484 tors. eta vs tors. theta energy: -92.322 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -1080.123028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.123028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.169411 (E_RNA) where: Base-Base interactions energy: -741.748 where: short stacking energy: -305.682 Base-Backbone interact. energy: 1.063 local terms energy: -340.485021 where: bonds (distance) C4'-P energy: -63.188 bonds (distance) P-C4' energy: -76.263 flat angles C4'-P-C4' energy: -78.215 flat angles P-C4'-P energy: -44.521 tors. eta vs tors. theta energy: -78.298 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -1122.265238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.265238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.319560 (E_RNA) where: Base-Base interactions energy: -768.003 where: short stacking energy: -339.342 Base-Backbone interact. energy: -1.099 local terms energy: -355.218048 where: bonds (distance) C4'-P energy: -68.445 bonds (distance) P-C4' energy: -56.765 flat angles C4'-P-C4' energy: -76.080 flat angles P-C4'-P energy: -54.882 tors. eta vs tors. theta energy: -99.046 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -1096.639542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.639542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.792190 (E_RNA) where: Base-Base interactions energy: -765.560 where: short stacking energy: -330.317 Base-Backbone interact. energy: -3.168 local terms energy: -329.063618 where: bonds (distance) C4'-P energy: -52.526 bonds (distance) P-C4' energy: -61.670 flat angles C4'-P-C4' energy: -71.268 flat angles P-C4'-P energy: -55.405 tors. eta vs tors. theta energy: -88.194 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -1048.388561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.388561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.575724 (E_RNA) where: Base-Base interactions energy: -729.638 where: short stacking energy: -298.626 Base-Backbone interact. energy: 0.168 local terms energy: -320.105538 where: bonds (distance) C4'-P energy: -65.984 bonds (distance) P-C4' energy: -61.261 flat angles C4'-P-C4' energy: -71.769 flat angles P-C4'-P energy: -37.673 tors. eta vs tors. theta energy: -83.420 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1410.698650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.698650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.339444 (E_RNA) where: Base-Base interactions energy: -983.589 where: short stacking energy: -436.257 Base-Backbone interact. energy: -0.642 local terms energy: -427.108845 where: bonds (distance) C4'-P energy: -74.503 bonds (distance) P-C4' energy: -74.672 flat angles C4'-P-C4' energy: -89.892 flat angles P-C4'-P energy: -62.422 tors. eta vs tors. theta energy: -125.620 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -1298.719542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.719542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.612428 (E_RNA) where: Base-Base interactions energy: -888.908 where: short stacking energy: -406.043 Base-Backbone interact. energy: -0.516 local terms energy: -410.188431 where: bonds (distance) C4'-P energy: -70.901 bonds (distance) P-C4' energy: -65.388 flat angles C4'-P-C4' energy: -97.002 flat angles P-C4'-P energy: -60.051 tors. eta vs tors. theta energy: -116.847 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -1280.712209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.712209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.663610 (E_RNA) where: Base-Base interactions energy: -861.710 where: short stacking energy: -390.586 Base-Backbone interact. energy: -1.366 local terms energy: -418.587373 where: bonds (distance) C4'-P energy: -67.768 bonds (distance) P-C4' energy: -79.153 flat angles C4'-P-C4' energy: -88.838 flat angles P-C4'-P energy: -63.758 tors. eta vs tors. theta energy: -119.069 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -1226.740761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.740761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.298575 (E_RNA) where: Base-Base interactions energy: -844.693 where: short stacking energy: -374.084 Base-Backbone interact. energy: 0.232 local terms energy: -384.837344 where: bonds (distance) C4'-P energy: -66.024 bonds (distance) P-C4' energy: -73.841 flat angles C4'-P-C4' energy: -78.701 flat angles P-C4'-P energy: -48.053 tors. eta vs tors. theta energy: -118.219 Dist. restrs. and SS energy: 2.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -1197.378687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.378687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.772920 (E_RNA) where: Base-Base interactions energy: -817.270 where: short stacking energy: -355.442 Base-Backbone interact. energy: -1.021 local terms energy: -380.482062 where: bonds (distance) C4'-P energy: -68.590 bonds (distance) P-C4' energy: -72.351 flat angles C4'-P-C4' energy: -74.597 flat angles P-C4'-P energy: -59.408 tors. eta vs tors. theta energy: -105.536 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -1136.984181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.984181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.137969 (E_RNA) where: Base-Base interactions energy: -794.146 where: short stacking energy: -330.513 Base-Backbone interact. energy: -0.965 local terms energy: -342.026161 where: bonds (distance) C4'-P energy: -64.613 bonds (distance) P-C4' energy: -67.781 flat angles C4'-P-C4' energy: -81.412 flat angles P-C4'-P energy: -38.121 tors. eta vs tors. theta energy: -90.100 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -1125.534185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.534185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.024845 (E_RNA) where: Base-Base interactions energy: -756.725 where: short stacking energy: -321.476 Base-Backbone interact. energy: -0.855 local terms energy: -369.445351 where: bonds (distance) C4'-P energy: -78.098 bonds (distance) P-C4' energy: -60.768 flat angles C4'-P-C4' energy: -84.383 flat angles P-C4'-P energy: -60.114 tors. eta vs tors. theta energy: -86.082 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -1083.944087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.944087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.587199 (E_RNA) where: Base-Base interactions energy: -759.199 where: short stacking energy: -308.721 Base-Backbone interact. energy: -0.417 local terms energy: -324.970744 where: bonds (distance) C4'-P energy: -66.758 bonds (distance) P-C4' energy: -55.953 flat angles C4'-P-C4' energy: -67.743 flat angles P-C4'-P energy: -42.500 tors. eta vs tors. theta energy: -92.017 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -1031.574785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.574785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.190123 (E_RNA) where: Base-Base interactions energy: -727.747 where: short stacking energy: -299.016 Base-Backbone interact. energy: -0.446 local terms energy: -303.997560 where: bonds (distance) C4'-P energy: -61.930 bonds (distance) P-C4' energy: -67.783 flat angles C4'-P-C4' energy: -71.532 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -78.610 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -1051.012978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.012978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.612288 (E_RNA) where: Base-Base interactions energy: -732.364 where: short stacking energy: -290.722 Base-Backbone interact. energy: 0.856 local terms energy: -320.104136 where: bonds (distance) C4'-P energy: -51.833 bonds (distance) P-C4' energy: -65.249 flat angles C4'-P-C4' energy: -79.927 flat angles P-C4'-P energy: -40.892 tors. eta vs tors. theta energy: -82.202 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1400.627019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.627019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.984135 (E_RNA) where: Base-Base interactions energy: -979.552 where: short stacking energy: -426.078 Base-Backbone interact. energy: -0.675 local terms energy: -420.757263 where: bonds (distance) C4'-P energy: -69.381 bonds (distance) P-C4' energy: -81.908 flat angles C4'-P-C4' energy: -87.351 flat angles P-C4'-P energy: -59.049 tors. eta vs tors. theta energy: -123.068 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -1275.883988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.883988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.321752 (E_RNA) where: Base-Base interactions energy: -876.830 where: short stacking energy: -371.550 Base-Backbone interact. energy: -0.328 local terms energy: -399.163302 where: bonds (distance) C4'-P energy: -72.735 bonds (distance) P-C4' energy: -74.643 flat angles C4'-P-C4' energy: -85.528 flat angles P-C4'-P energy: -58.444 tors. eta vs tors. theta energy: -107.813 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -1283.020735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.020735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.748083 (E_RNA) where: Base-Base interactions energy: -884.902 where: short stacking energy: -401.509 Base-Backbone interact. energy: -1.153 local terms energy: -397.693521 where: bonds (distance) C4'-P energy: -76.949 bonds (distance) P-C4' energy: -67.054 flat angles C4'-P-C4' energy: -81.568 flat angles P-C4'-P energy: -59.163 tors. eta vs tors. theta energy: -112.959 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -1229.114369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.114369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.109412 (E_RNA) where: Base-Base interactions energy: -838.195 where: short stacking energy: -364.620 Base-Backbone interact. energy: -1.026 local terms energy: -390.888859 where: bonds (distance) C4'-P energy: -68.274 bonds (distance) P-C4' energy: -70.371 flat angles C4'-P-C4' energy: -82.774 flat angles P-C4'-P energy: -59.562 tors. eta vs tors. theta energy: -109.908 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -1234.181825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.181825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.341229 (E_RNA) where: Base-Base interactions energy: -845.118 where: short stacking energy: -357.092 Base-Backbone interact. energy: -0.558 local terms energy: -389.666035 where: bonds (distance) C4'-P energy: -78.535 bonds (distance) P-C4' energy: -65.407 flat angles C4'-P-C4' energy: -81.756 flat angles P-C4'-P energy: -56.132 tors. eta vs tors. theta energy: -107.836 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -1156.098337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.098337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.750214 (E_RNA) where: Base-Base interactions energy: -808.862 where: short stacking energy: -338.288 Base-Backbone interact. energy: -1.215 local terms energy: -346.673006 where: bonds (distance) C4'-P energy: -66.635 bonds (distance) P-C4' energy: -63.495 flat angles C4'-P-C4' energy: -76.882 flat angles P-C4'-P energy: -52.414 tors. eta vs tors. theta energy: -87.247 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -1115.943304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.943304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.103862 (E_RNA) where: Base-Base interactions energy: -774.192 where: short stacking energy: -328.208 Base-Backbone interact. energy: -1.861 local terms energy: -341.050261 where: bonds (distance) C4'-P energy: -70.984 bonds (distance) P-C4' energy: -67.330 flat angles C4'-P-C4' energy: -75.265 flat angles P-C4'-P energy: -45.023 tors. eta vs tors. theta energy: -82.448 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -1110.317050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.317050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.905298 (E_RNA) where: Base-Base interactions energy: -782.106 where: short stacking energy: -318.392 Base-Backbone interact. energy: -1.782 local terms energy: -327.016839 where: bonds (distance) C4'-P energy: -59.655 bonds (distance) P-C4' energy: -67.878 flat angles C4'-P-C4' energy: -67.579 flat angles P-C4'-P energy: -47.953 tors. eta vs tors. theta energy: -83.952 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -1045.943110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.943110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.920024 (E_RNA) where: Base-Base interactions energy: -727.869 where: short stacking energy: -295.189 Base-Backbone interact. energy: -1.066 local terms energy: -317.985068 where: bonds (distance) C4'-P energy: -61.799 bonds (distance) P-C4' energy: -71.180 flat angles C4'-P-C4' energy: -62.234 flat angles P-C4'-P energy: -45.657 tors. eta vs tors. theta energy: -77.114 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -1006.382209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.382209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.384230 (E_RNA) where: Base-Base interactions energy: -680.791 where: short stacking energy: -268.553 Base-Backbone interact. energy: 0.571 local terms energy: -327.163447 where: bonds (distance) C4'-P energy: -49.844 bonds (distance) P-C4' energy: -75.120 flat angles C4'-P-C4' energy: -63.462 flat angles P-C4'-P energy: -61.881 tors. eta vs tors. theta energy: -76.857 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1397.616875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.616875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.920313 (E_RNA) where: Base-Base interactions energy: -967.616 where: short stacking energy: -414.541 Base-Backbone interact. energy: -0.981 local terms energy: -430.323332 where: bonds (distance) C4'-P energy: -76.187 bonds (distance) P-C4' energy: -76.829 flat angles C4'-P-C4' energy: -92.346 flat angles P-C4'-P energy: -64.039 tors. eta vs tors. theta energy: -120.924 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -1283.844828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.844828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.544560 (E_RNA) where: Base-Base interactions energy: -869.837 where: short stacking energy: -379.172 Base-Backbone interact. energy: -1.493 local terms energy: -413.214501 where: bonds (distance) C4'-P energy: -75.042 bonds (distance) P-C4' energy: -76.545 flat angles C4'-P-C4' energy: -87.780 flat angles P-C4'-P energy: -61.982 tors. eta vs tors. theta energy: -111.865 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -1280.415306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.415306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.883865 (E_RNA) where: Base-Base interactions energy: -886.991 where: short stacking energy: -396.692 Base-Backbone interact. energy: -0.909 local terms energy: -392.983261 where: bonds (distance) C4'-P energy: -66.723 bonds (distance) P-C4' energy: -73.209 flat angles C4'-P-C4' energy: -79.538 flat angles P-C4'-P energy: -54.968 tors. eta vs tors. theta energy: -118.545 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -1233.878418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.878418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.122202 (E_RNA) where: Base-Base interactions energy: -836.480 where: short stacking energy: -370.467 Base-Backbone interact. energy: 2.226 local terms energy: -400.868667 where: bonds (distance) C4'-P energy: -70.092 bonds (distance) P-C4' energy: -80.377 flat angles C4'-P-C4' energy: -82.516 flat angles P-C4'-P energy: -60.877 tors. eta vs tors. theta energy: -107.007 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -1200.587941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.587941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.713400 (E_RNA) where: Base-Base interactions energy: -822.393 where: short stacking energy: -359.556 Base-Backbone interact. energy: -1.064 local terms energy: -378.256650 where: bonds (distance) C4'-P energy: -57.952 bonds (distance) P-C4' energy: -68.745 flat angles C4'-P-C4' energy: -85.474 flat angles P-C4'-P energy: -55.613 tors. eta vs tors. theta energy: -110.473 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -1148.817573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.817573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.353067 (E_RNA) where: Base-Base interactions energy: -788.929 where: short stacking energy: -330.857 Base-Backbone interact. energy: -1.829 local terms energy: -358.595381 where: bonds (distance) C4'-P energy: -64.308 bonds (distance) P-C4' energy: -72.223 flat angles C4'-P-C4' energy: -70.554 flat angles P-C4'-P energy: -50.433 tors. eta vs tors. theta energy: -101.078 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -1144.498536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.498536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.456742 (E_RNA) where: Base-Base interactions energy: -780.814 where: short stacking energy: -326.386 Base-Backbone interact. energy: -1.282 local terms energy: -363.360641 where: bonds (distance) C4'-P energy: -70.823 bonds (distance) P-C4' energy: -64.981 flat angles C4'-P-C4' energy: -83.147 flat angles P-C4'-P energy: -48.406 tors. eta vs tors. theta energy: -96.003 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -1145.527378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.527378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.330408 (E_RNA) where: Base-Base interactions energy: -804.998 where: short stacking energy: -357.612 Base-Backbone interact. energy: -0.842 local terms energy: -340.490427 where: bonds (distance) C4'-P energy: -54.509 bonds (distance) P-C4' energy: -50.271 flat angles C4'-P-C4' energy: -85.000 flat angles P-C4'-P energy: -47.520 tors. eta vs tors. theta energy: -103.191 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -1078.804574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.804574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.641089 (E_RNA) where: Base-Base interactions energy: -749.249 where: short stacking energy: -322.861 Base-Backbone interact. energy: -0.048 local terms energy: -331.343888 where: bonds (distance) C4'-P energy: -60.948 bonds (distance) P-C4' energy: -44.134 flat angles C4'-P-C4' energy: -76.744 flat angles P-C4'-P energy: -55.616 tors. eta vs tors. theta energy: -93.902 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -1002.325732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.325732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.506063 (E_RNA) where: Base-Base interactions energy: -719.338 where: short stacking energy: -305.755 Base-Backbone interact. energy: 1.833 local terms energy: -289.000787 where: bonds (distance) C4'-P energy: -52.367 bonds (distance) P-C4' energy: -52.839 flat angles C4'-P-C4' energy: -67.501 flat angles P-C4'-P energy: -41.931 tors. eta vs tors. theta energy: -74.363 Dist. restrs. and SS energy: 4.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1408.655126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.655126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.898720 (E_RNA) where: Base-Base interactions energy: -967.943 where: short stacking energy: -423.963 Base-Backbone interact. energy: -1.280 local terms energy: -439.676315 where: bonds (distance) C4'-P energy: -81.542 bonds (distance) P-C4' energy: -73.086 flat angles C4'-P-C4' energy: -93.298 flat angles P-C4'-P energy: -61.273 tors. eta vs tors. theta energy: -130.478 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -1302.932721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.932721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.017253 (E_RNA) where: Base-Base interactions energy: -897.330 where: short stacking energy: -426.744 Base-Backbone interact. energy: -0.773 local terms energy: -405.913737 where: bonds (distance) C4'-P energy: -75.999 bonds (distance) P-C4' energy: -69.732 flat angles C4'-P-C4' energy: -79.711 flat angles P-C4'-P energy: -59.592 tors. eta vs tors. theta energy: -120.879 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -1320.304887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.304887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.078159 (E_RNA) where: Base-Base interactions energy: -911.662 where: short stacking energy: -403.160 Base-Backbone interact. energy: 1.329 local terms energy: -410.745022 where: bonds (distance) C4'-P energy: -71.123 bonds (distance) P-C4' energy: -68.795 flat angles C4'-P-C4' energy: -84.199 flat angles P-C4'-P energy: -61.283 tors. eta vs tors. theta energy: -125.346 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -1252.495505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.495505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.983561 (E_RNA) where: Base-Base interactions energy: -856.658 where: short stacking energy: -377.913 Base-Backbone interact. energy: 1.473 local terms energy: -397.797666 where: bonds (distance) C4'-P energy: -72.769 bonds (distance) P-C4' energy: -69.634 flat angles C4'-P-C4' energy: -88.176 flat angles P-C4'-P energy: -50.764 tors. eta vs tors. theta energy: -116.455 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -1225.590919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.590919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.302025 (E_RNA) where: Base-Base interactions energy: -840.664 where: short stacking energy: -384.855 Base-Backbone interact. energy: 0.000 local terms energy: -385.638463 where: bonds (distance) C4'-P energy: -68.377 bonds (distance) P-C4' energy: -70.272 flat angles C4'-P-C4' energy: -78.140 flat angles P-C4'-P energy: -58.241 tors. eta vs tors. theta energy: -110.609 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -1183.156826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.156826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.743594 (E_RNA) where: Base-Base interactions energy: -810.998 where: short stacking energy: -346.757 Base-Backbone interact. energy: 0.275 local terms energy: -374.020011 where: bonds (distance) C4'-P energy: -67.030 bonds (distance) P-C4' energy: -78.034 flat angles C4'-P-C4' energy: -80.768 flat angles P-C4'-P energy: -50.281 tors. eta vs tors. theta energy: -97.907 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -1149.257039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.257039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.359149 (E_RNA) where: Base-Base interactions energy: -788.484 where: short stacking energy: -334.186 Base-Backbone interact. energy: 2.653 local terms energy: -364.527964 where: bonds (distance) C4'-P energy: -63.246 bonds (distance) P-C4' energy: -73.208 flat angles C4'-P-C4' energy: -75.765 flat angles P-C4'-P energy: -57.103 tors. eta vs tors. theta energy: -95.205 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -1139.461837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.461837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.866500 (E_RNA) where: Base-Base interactions energy: -792.993 where: short stacking energy: -350.367 Base-Backbone interact. energy: -1.642 local terms energy: -346.231904 where: bonds (distance) C4'-P energy: -53.479 bonds (distance) P-C4' energy: -69.755 flat angles C4'-P-C4' energy: -71.879 flat angles P-C4'-P energy: -48.887 tors. eta vs tors. theta energy: -102.232 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -1057.472503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.472503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.335444 (E_RNA) where: Base-Base interactions energy: -731.400 where: short stacking energy: -295.629 Base-Backbone interact. energy: -2.417 local terms energy: -324.518857 where: bonds (distance) C4'-P energy: -67.415 bonds (distance) P-C4' energy: -65.801 flat angles C4'-P-C4' energy: -76.062 flat angles P-C4'-P energy: -44.047 tors. eta vs tors. theta energy: -71.194 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -1001.051005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.051005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.680087 (E_RNA) where: Base-Base interactions energy: -706.365 where: short stacking energy: -277.664 Base-Backbone interact. energy: -1.587 local terms energy: -293.727710 where: bonds (distance) C4'-P energy: -67.865 bonds (distance) P-C4' energy: -48.946 flat angles C4'-P-C4' energy: -62.806 flat angles P-C4'-P energy: -37.864 tors. eta vs tors. theta energy: -76.247 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1407.134840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.134840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.475514 (E_RNA) where: Base-Base interactions energy: -978.443 where: short stacking energy: -431.936 Base-Backbone interact. energy: -3.134 local terms energy: -426.898383 where: bonds (distance) C4'-P energy: -70.080 bonds (distance) P-C4' energy: -84.966 flat angles C4'-P-C4' energy: -87.494 flat angles P-C4'-P energy: -53.858 tors. eta vs tors. theta energy: -130.501 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -1302.158486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.158486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.228474 (E_RNA) where: Base-Base interactions energy: -883.014 where: short stacking energy: -403.279 Base-Backbone interact. energy: -1.415 local terms energy: -418.799323 where: bonds (distance) C4'-P energy: -75.995 bonds (distance) P-C4' energy: -78.253 flat angles C4'-P-C4' energy: -87.773 flat angles P-C4'-P energy: -64.194 tors. eta vs tors. theta energy: -112.584 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -1287.999448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.999448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.076812 (E_RNA) where: Base-Base interactions energy: -870.295 where: short stacking energy: -384.124 Base-Backbone interact. energy: -1.078 local terms energy: -417.703259 where: bonds (distance) C4'-P energy: -72.141 bonds (distance) P-C4' energy: -75.122 flat angles C4'-P-C4' energy: -93.661 flat angles P-C4'-P energy: -57.756 tors. eta vs tors. theta energy: -119.024 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -1237.622643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.622643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.477910 (E_RNA) where: Base-Base interactions energy: -846.994 where: short stacking energy: -386.683 Base-Backbone interact. energy: -0.855 local terms energy: -390.629279 where: bonds (distance) C4'-P energy: -65.097 bonds (distance) P-C4' energy: -78.095 flat angles C4'-P-C4' energy: -80.820 flat angles P-C4'-P energy: -56.479 tors. eta vs tors. theta energy: -110.138 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -1201.553242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.553242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.988566 (E_RNA) where: Base-Base interactions energy: -829.515 where: short stacking energy: -350.911 Base-Backbone interact. energy: 1.199 local terms energy: -373.672958 where: bonds (distance) C4'-P energy: -70.409 bonds (distance) P-C4' energy: -70.155 flat angles C4'-P-C4' energy: -80.990 flat angles P-C4'-P energy: -56.559 tors. eta vs tors. theta energy: -95.560 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -1183.492581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.492581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.340380 (E_RNA) where: Base-Base interactions energy: -819.140 where: short stacking energy: -330.374 Base-Backbone interact. energy: -0.462 local terms energy: -364.737913 where: bonds (distance) C4'-P energy: -74.322 bonds (distance) P-C4' energy: -68.781 flat angles C4'-P-C4' energy: -77.333 flat angles P-C4'-P energy: -51.878 tors. eta vs tors. theta energy: -92.423 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -1140.208287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.208287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.666680 (E_RNA) where: Base-Base interactions energy: -789.067 where: short stacking energy: -339.789 Base-Backbone interact. energy: -0.543 local terms energy: -352.056322 where: bonds (distance) C4'-P energy: -68.427 bonds (distance) P-C4' energy: -53.181 flat angles C4'-P-C4' energy: -71.158 flat angles P-C4'-P energy: -59.108 tors. eta vs tors. theta energy: -100.182 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -1056.288501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.288501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.530100 (E_RNA) where: Base-Base interactions energy: -743.541 where: short stacking energy: -318.226 Base-Backbone interact. energy: -0.413 local terms energy: -313.576055 where: bonds (distance) C4'-P energy: -68.043 bonds (distance) P-C4' energy: -43.993 flat angles C4'-P-C4' energy: -68.666 flat angles P-C4'-P energy: -50.274 tors. eta vs tors. theta energy: -82.601 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -1071.533186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.533186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.302070 (E_RNA) where: Base-Base interactions energy: -747.651 where: short stacking energy: -322.050 Base-Backbone interact. energy: -0.483 local terms energy: -325.167683 where: bonds (distance) C4'-P energy: -63.791 bonds (distance) P-C4' energy: -54.442 flat angles C4'-P-C4' energy: -63.116 flat angles P-C4'-P energy: -47.560 tors. eta vs tors. theta energy: -96.258 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -1018.625470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.625470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.763955 (E_RNA) where: Base-Base interactions energy: -711.374 where: short stacking energy: -298.638 Base-Backbone interact. energy: 2.886 local terms energy: -311.276053 where: bonds (distance) C4'-P energy: -64.436 bonds (distance) P-C4' energy: -60.832 flat angles C4'-P-C4' energy: -58.773 flat angles P-C4'-P energy: -46.391 tors. eta vs tors. theta energy: -80.844 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1412.890540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.890540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.762123 (E_RNA) where: Base-Base interactions energy: -983.304 where: short stacking energy: -418.309 Base-Backbone interact. energy: -0.375 local terms energy: -430.082673 where: bonds (distance) C4'-P energy: -75.049 bonds (distance) P-C4' energy: -81.035 flat angles C4'-P-C4' energy: -87.523 flat angles P-C4'-P energy: -59.362 tors. eta vs tors. theta energy: -127.114 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -1281.307800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.307800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.704059 (E_RNA) where: Base-Base interactions energy: -873.768 where: short stacking energy: -400.155 Base-Backbone interact. energy: -0.510 local terms energy: -408.426310 where: bonds (distance) C4'-P energy: -70.932 bonds (distance) P-C4' energy: -75.036 flat angles C4'-P-C4' energy: -87.841 flat angles P-C4'-P energy: -54.974 tors. eta vs tors. theta energy: -119.644 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -1289.825614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.825614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.220958 (E_RNA) where: Base-Base interactions energy: -899.564 where: short stacking energy: -391.341 Base-Backbone interact. energy: -0.901 local terms energy: -389.756058 where: bonds (distance) C4'-P energy: -71.194 bonds (distance) P-C4' energy: -72.884 flat angles C4'-P-C4' energy: -70.628 flat angles P-C4'-P energy: -61.738 tors. eta vs tors. theta energy: -113.312 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -1276.567902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.567902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.563946 (E_RNA) where: Base-Base interactions energy: -886.410 where: short stacking energy: -389.331 Base-Backbone interact. energy: -0.591 local terms energy: -390.562669 where: bonds (distance) C4'-P energy: -71.805 bonds (distance) P-C4' energy: -64.088 flat angles C4'-P-C4' energy: -85.482 flat angles P-C4'-P energy: -52.600 tors. eta vs tors. theta energy: -116.588 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -1180.593981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.593981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.563961 (E_RNA) where: Base-Base interactions energy: -798.235 where: short stacking energy: -342.765 Base-Backbone interact. energy: -0.755 local terms energy: -382.573748 where: bonds (distance) C4'-P energy: -66.364 bonds (distance) P-C4' energy: -73.258 flat angles C4'-P-C4' energy: -84.624 flat angles P-C4'-P energy: -57.784 tors. eta vs tors. theta energy: -100.544 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -1135.969329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.969329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.256247 (E_RNA) where: Base-Base interactions energy: -783.035 where: short stacking energy: -338.946 Base-Backbone interact. energy: -0.674 local terms energy: -353.547081 where: bonds (distance) C4'-P energy: -60.677 bonds (distance) P-C4' energy: -72.559 flat angles C4'-P-C4' energy: -72.448 flat angles P-C4'-P energy: -50.557 tors. eta vs tors. theta energy: -97.306 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -1154.248133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.248133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.464729 (E_RNA) where: Base-Base interactions energy: -794.707 where: short stacking energy: -352.042 Base-Backbone interact. energy: -0.570 local terms energy: -359.187342 where: bonds (distance) C4'-P energy: -68.300 bonds (distance) P-C4' energy: -71.849 flat angles C4'-P-C4' energy: -75.390 flat angles P-C4'-P energy: -42.283 tors. eta vs tors. theta energy: -101.365 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -1097.174533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.174533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.642517 (E_RNA) where: Base-Base interactions energy: -762.374 where: short stacking energy: -312.131 Base-Backbone interact. energy: 1.971 local terms energy: -338.239362 where: bonds (distance) C4'-P energy: -57.845 bonds (distance) P-C4' energy: -72.592 flat angles C4'-P-C4' energy: -69.882 flat angles P-C4'-P energy: -50.371 tors. eta vs tors. theta energy: -87.549 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -1057.164399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.164399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.150561 (E_RNA) where: Base-Base interactions energy: -731.678 where: short stacking energy: -300.876 Base-Backbone interact. energy: -0.978 local terms energy: -327.495171 where: bonds (distance) C4'-P energy: -54.611 bonds (distance) P-C4' energy: -72.467 flat angles C4'-P-C4' energy: -68.585 flat angles P-C4'-P energy: -49.776 tors. eta vs tors. theta energy: -82.056 Dist. restrs. and SS energy: 2.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -1026.104334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.104334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.520593 (E_RNA) where: Base-Base interactions energy: -706.715 where: short stacking energy: -296.769 Base-Backbone interact. energy: 0.517 local terms energy: -321.323266 where: bonds (distance) C4'-P energy: -68.493 bonds (distance) P-C4' energy: -51.985 flat angles C4'-P-C4' energy: -68.576 flat angles P-C4'-P energy: -56.182 tors. eta vs tors. theta energy: -76.088 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1415.411840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.411840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.394488 (E_RNA) where: Base-Base interactions energy: -978.981 where: short stacking energy: -425.696 Base-Backbone interact. energy: -1.011 local terms energy: -436.402367 where: bonds (distance) C4'-P energy: -74.631 bonds (distance) P-C4' energy: -79.221 flat angles C4'-P-C4' energy: -94.952 flat angles P-C4'-P energy: -63.684 tors. eta vs tors. theta energy: -123.914 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -1292.362705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.362705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.712141 (E_RNA) where: Base-Base interactions energy: -863.688 where: short stacking energy: -391.310 Base-Backbone interact. energy: -0.360 local terms energy: -428.663688 where: bonds (distance) C4'-P energy: -83.089 bonds (distance) P-C4' energy: -79.515 flat angles C4'-P-C4' energy: -86.566 flat angles P-C4'-P energy: -68.312 tors. eta vs tors. theta energy: -111.181 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -1336.646290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.646290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.753026 (E_RNA) where: Base-Base interactions energy: -919.340 where: short stacking energy: -416.224 Base-Backbone interact. energy: -0.664 local terms energy: -417.749296 where: bonds (distance) C4'-P energy: -64.377 bonds (distance) P-C4' energy: -69.962 flat angles C4'-P-C4' energy: -91.755 flat angles P-C4'-P energy: -63.556 tors. eta vs tors. theta energy: -128.099 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -1251.179702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.179702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.125386 (E_RNA) where: Base-Base interactions energy: -873.307 where: short stacking energy: -371.854 Base-Backbone interact. energy: -0.138 local terms energy: -378.680104 where: bonds (distance) C4'-P energy: -70.539 bonds (distance) P-C4' energy: -65.431 flat angles C4'-P-C4' energy: -73.581 flat angles P-C4'-P energy: -60.417 tors. eta vs tors. theta energy: -108.712 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -1200.952950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.952950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.329840 (E_RNA) where: Base-Base interactions energy: -833.287 where: short stacking energy: -370.493 Base-Backbone interact. energy: 0.450 local terms energy: -368.492651 where: bonds (distance) C4'-P energy: -67.436 bonds (distance) P-C4' energy: -65.539 flat angles C4'-P-C4' energy: -81.957 flat angles P-C4'-P energy: -44.697 tors. eta vs tors. theta energy: -108.864 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -1143.654873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.654873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.187751 (E_RNA) where: Base-Base interactions energy: -807.954 where: short stacking energy: -338.825 Base-Backbone interact. energy: 2.862 local terms energy: -339.095757 where: bonds (distance) C4'-P energy: -51.006 bonds (distance) P-C4' energy: -64.593 flat angles C4'-P-C4' energy: -74.840 flat angles P-C4'-P energy: -61.368 tors. eta vs tors. theta energy: -87.289 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -1126.637684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.637684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.236163 (E_RNA) where: Base-Base interactions energy: -785.975 where: short stacking energy: -327.172 Base-Backbone interact. energy: 0.109 local terms energy: -341.369973 where: bonds (distance) C4'-P energy: -65.371 bonds (distance) P-C4' energy: -59.248 flat angles C4'-P-C4' energy: -73.928 flat angles P-C4'-P energy: -54.078 tors. eta vs tors. theta energy: -88.746 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -1057.870308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.870308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.760615 (E_RNA) where: Base-Base interactions energy: -741.037 where: short stacking energy: -311.799 Base-Backbone interact. energy: -0.249 local terms energy: -317.474262 where: bonds (distance) C4'-P energy: -61.963 bonds (distance) P-C4' energy: -62.028 flat angles C4'-P-C4' energy: -65.828 flat angles P-C4'-P energy: -50.065 tors. eta vs tors. theta energy: -77.591 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -1080.944701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.944701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.256927 (E_RNA) where: Base-Base interactions energy: -752.622 where: short stacking energy: -312.791 Base-Backbone interact. energy: 4.434 local terms energy: -334.069748 where: bonds (distance) C4'-P energy: -59.869 bonds (distance) P-C4' energy: -57.351 flat angles C4'-P-C4' energy: -70.735 flat angles P-C4'-P energy: -53.287 tors. eta vs tors. theta energy: -92.827 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -1029.265840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.265840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.153835 (E_RNA) where: Base-Base interactions energy: -715.493 where: short stacking energy: -289.319 Base-Backbone interact. energy: 1.095 local terms energy: -315.756622 where: bonds (distance) C4'-P energy: -54.978 bonds (distance) P-C4' energy: -64.424 flat angles C4'-P-C4' energy: -70.605 flat angles P-C4'-P energy: -46.928 tors. eta vs tors. theta energy: -78.822 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1421.419029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.419029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.538092 (E_RNA) where: Base-Base interactions energy: -986.164 where: short stacking energy: -428.032 Base-Backbone interact. energy: -1.961 local terms energy: -433.413466 where: bonds (distance) C4'-P energy: -80.894 bonds (distance) P-C4' energy: -83.830 flat angles C4'-P-C4' energy: -81.376 flat angles P-C4'-P energy: -61.768 tors. eta vs tors. theta energy: -125.546 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -1299.506660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.506660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.102419 (E_RNA) where: Base-Base interactions energy: -890.348 where: short stacking energy: -396.020 Base-Backbone interact. energy: -0.992 local terms energy: -408.763065 where: bonds (distance) C4'-P energy: -69.389 bonds (distance) P-C4' energy: -84.075 flat angles C4'-P-C4' energy: -86.217 flat angles P-C4'-P energy: -52.522 tors. eta vs tors. theta energy: -116.560 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -1306.050641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.050641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.762739 (E_RNA) where: Base-Base interactions energy: -906.160 where: short stacking energy: -398.204 Base-Backbone interact. energy: -0.114 local terms energy: -400.488845 where: bonds (distance) C4'-P energy: -58.820 bonds (distance) P-C4' energy: -76.116 flat angles C4'-P-C4' energy: -83.110 flat angles P-C4'-P energy: -67.278 tors. eta vs tors. theta energy: -115.165 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -1234.386796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.386796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.717304 (E_RNA) where: Base-Base interactions energy: -855.794 where: short stacking energy: -370.053 Base-Backbone interact. energy: -0.993 local terms energy: -377.929900 where: bonds (distance) C4'-P energy: -68.436 bonds (distance) P-C4' energy: -69.779 flat angles C4'-P-C4' energy: -73.319 flat angles P-C4'-P energy: -60.820 tors. eta vs tors. theta energy: -105.577 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -1176.907439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.907439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.552878 (E_RNA) where: Base-Base interactions energy: -804.711 where: short stacking energy: -358.069 Base-Backbone interact. energy: -2.007 local terms energy: -370.835298 where: bonds (distance) C4'-P energy: -64.185 bonds (distance) P-C4' energy: -74.511 flat angles C4'-P-C4' energy: -76.813 flat angles P-C4'-P energy: -58.177 tors. eta vs tors. theta energy: -97.149 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -1154.198251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.198251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.383943 (E_RNA) where: Base-Base interactions energy: -799.975 where: short stacking energy: -339.971 Base-Backbone interact. energy: -0.095 local terms energy: -354.314068 where: bonds (distance) C4'-P energy: -74.965 bonds (distance) P-C4' energy: -55.280 flat angles C4'-P-C4' energy: -81.829 flat angles P-C4'-P energy: -51.008 tors. eta vs tors. theta energy: -91.232 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -1097.608561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.608561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.171895 (E_RNA) where: Base-Base interactions energy: -767.791 where: short stacking energy: -310.072 Base-Backbone interact. energy: -0.767 local terms energy: -329.613875 where: bonds (distance) C4'-P energy: -59.514 bonds (distance) P-C4' energy: -67.666 flat angles C4'-P-C4' energy: -74.054 flat angles P-C4'-P energy: -48.562 tors. eta vs tors. theta energy: -79.818 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -1090.824680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.824680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.819650 (E_RNA) where: Base-Base interactions energy: -760.012 where: short stacking energy: -312.829 Base-Backbone interact. energy: 2.827 local terms energy: -334.634418 where: bonds (distance) C4'-P energy: -62.330 bonds (distance) P-C4' energy: -65.342 flat angles C4'-P-C4' energy: -79.754 flat angles P-C4'-P energy: -42.477 tors. eta vs tors. theta energy: -84.730 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -1040.827807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.827807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.074581 (E_RNA) where: Base-Base interactions energy: -717.938 where: short stacking energy: -292.859 Base-Backbone interact. energy: -0.807 local terms energy: -323.329230 where: bonds (distance) C4'-P energy: -72.443 bonds (distance) P-C4' energy: -74.070 flat angles C4'-P-C4' energy: -57.807 flat angles P-C4'-P energy: -47.071 tors. eta vs tors. theta energy: -71.938 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -1033.368033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.368033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.817265 (E_RNA) where: Base-Base interactions energy: -704.870 where: short stacking energy: -291.788 Base-Backbone interact. energy: 3.144 local terms energy: -334.091045 where: bonds (distance) C4'-P energy: -68.899 bonds (distance) P-C4' energy: -66.322 flat angles C4'-P-C4' energy: -72.384 flat angles P-C4'-P energy: -50.035 tors. eta vs tors. theta energy: -76.450 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1419.180996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.180996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.278378 (E_RNA) where: Base-Base interactions energy: -984.441 where: short stacking energy: -436.012 Base-Backbone interact. energy: 0.566 local terms energy: -436.403587 where: bonds (distance) C4'-P energy: -71.176 bonds (distance) P-C4' energy: -82.483 flat angles C4'-P-C4' energy: -91.659 flat angles P-C4'-P energy: -64.485 tors. eta vs tors. theta energy: -126.600 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -1293.896131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.896131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.573589 (E_RNA) where: Base-Base interactions energy: -885.461 where: short stacking energy: -389.379 Base-Backbone interact. energy: -1.843 local terms energy: -407.270158 where: bonds (distance) C4'-P energy: -66.661 bonds (distance) P-C4' energy: -71.534 flat angles C4'-P-C4' energy: -92.657 flat angles P-C4'-P energy: -64.167 tors. eta vs tors. theta energy: -112.251 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -1275.833001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.833001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.553831 (E_RNA) where: Base-Base interactions energy: -868.677 where: short stacking energy: -388.589 Base-Backbone interact. energy: -1.054 local terms energy: -406.822761 where: bonds (distance) C4'-P energy: -76.208 bonds (distance) P-C4' energy: -71.701 flat angles C4'-P-C4' energy: -86.969 flat angles P-C4'-P energy: -53.007 tors. eta vs tors. theta energy: -118.939 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -1241.820412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.820412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.757293 (E_RNA) where: Base-Base interactions energy: -857.522 where: short stacking energy: -366.828 Base-Backbone interact. energy: -0.254 local terms energy: -384.981290 where: bonds (distance) C4'-P energy: -71.007 bonds (distance) P-C4' energy: -75.143 flat angles C4'-P-C4' energy: -74.058 flat angles P-C4'-P energy: -52.103 tors. eta vs tors. theta energy: -112.670 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -1165.890500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.890500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.983926 (E_RNA) where: Base-Base interactions energy: -795.412 where: short stacking energy: -346.672 Base-Backbone interact. energy: -0.670 local terms energy: -370.901720 where: bonds (distance) C4'-P energy: -77.913 bonds (distance) P-C4' energy: -72.296 flat angles C4'-P-C4' energy: -78.314 flat angles P-C4'-P energy: -49.383 tors. eta vs tors. theta energy: -92.996 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -1162.718417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.718417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.230907 (E_RNA) where: Base-Base interactions energy: -811.586 where: short stacking energy: -344.210 Base-Backbone interact. energy: -1.131 local terms energy: -350.513346 where: bonds (distance) C4'-P energy: -52.824 bonds (distance) P-C4' energy: -76.449 flat angles C4'-P-C4' energy: -76.724 flat angles P-C4'-P energy: -48.196 tors. eta vs tors. theta energy: -96.320 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -1132.815367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.815367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.073089 (E_RNA) where: Base-Base interactions energy: -785.443 where: short stacking energy: -333.335 Base-Backbone interact. energy: -2.055 local terms energy: -346.574806 where: bonds (distance) C4'-P energy: -55.719 bonds (distance) P-C4' energy: -66.684 flat angles C4'-P-C4' energy: -73.481 flat angles P-C4'-P energy: -51.164 tors. eta vs tors. theta energy: -99.527 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -1102.288369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.288369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.574400 (E_RNA) where: Base-Base interactions energy: -746.178 where: short stacking energy: -316.899 Base-Backbone interact. energy: -0.183 local terms energy: -357.213235 where: bonds (distance) C4'-P energy: -67.408 bonds (distance) P-C4' energy: -71.986 flat angles C4'-P-C4' energy: -68.106 flat angles P-C4'-P energy: -54.824 tors. eta vs tors. theta energy: -94.889 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -1060.940170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.940170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.186861 (E_RNA) where: Base-Base interactions energy: -733.411 where: short stacking energy: -307.683 Base-Backbone interact. energy: -0.398 local terms energy: -328.377793 where: bonds (distance) C4'-P energy: -58.347 bonds (distance) P-C4' energy: -69.865 flat angles C4'-P-C4' energy: -71.834 flat angles P-C4'-P energy: -43.301 tors. eta vs tors. theta energy: -85.031 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -1040.302304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.302304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.126479 (E_RNA) where: Base-Base interactions energy: -723.609 where: short stacking energy: -285.651 Base-Backbone interact. energy: -0.205 local terms energy: -317.312865 where: bonds (distance) C4'-P energy: -64.243 bonds (distance) P-C4' energy: -63.003 flat angles C4'-P-C4' energy: -67.494 flat angles P-C4'-P energy: -44.331 tors. eta vs tors. theta energy: -78.242 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1409.741238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.741238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.424575 (E_RNA) where: Base-Base interactions energy: -973.537 where: short stacking energy: -434.499 Base-Backbone interact. energy: -1.195 local terms energy: -436.692490 where: bonds (distance) C4'-P energy: -79.349 bonds (distance) P-C4' energy: -74.251 flat angles C4'-P-C4' energy: -85.095 flat angles P-C4'-P energy: -64.025 tors. eta vs tors. theta energy: -133.972 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -1294.770389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.770389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.735842 (E_RNA) where: Base-Base interactions energy: -869.457 where: short stacking energy: -397.754 Base-Backbone interact. energy: 0.430 local terms energy: -426.708909 where: bonds (distance) C4'-P energy: -80.612 bonds (distance) P-C4' energy: -78.053 flat angles C4'-P-C4' energy: -89.749 flat angles P-C4'-P energy: -61.957 tors. eta vs tors. theta energy: -116.338 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -1294.379364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.379364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.135444 (E_RNA) where: Base-Base interactions energy: -899.867 where: short stacking energy: -390.484 Base-Backbone interact. energy: 2.302 local terms energy: -397.570083 where: bonds (distance) C4'-P energy: -62.408 bonds (distance) P-C4' energy: -76.567 flat angles C4'-P-C4' energy: -83.807 flat angles P-C4'-P energy: -55.912 tors. eta vs tors. theta energy: -118.876 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -1198.597902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.597902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.089520 (E_RNA) where: Base-Base interactions energy: -836.107 where: short stacking energy: -352.278 Base-Backbone interact. energy: -0.956 local terms energy: -362.026589 where: bonds (distance) C4'-P energy: -72.302 bonds (distance) P-C4' energy: -58.273 flat angles C4'-P-C4' energy: -79.802 flat angles P-C4'-P energy: -46.848 tors. eta vs tors. theta energy: -104.801 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -1170.655296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.655296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.298928 (E_RNA) where: Base-Base interactions energy: -816.217 where: short stacking energy: -342.183 Base-Backbone interact. energy: -2.585 local terms energy: -353.496910 where: bonds (distance) C4'-P energy: -61.107 bonds (distance) P-C4' energy: -68.869 flat angles C4'-P-C4' energy: -76.238 flat angles P-C4'-P energy: -51.547 tors. eta vs tors. theta energy: -95.737 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -1131.944457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.944457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.202864 (E_RNA) where: Base-Base interactions energy: -786.999 where: short stacking energy: -353.488 Base-Backbone interact. energy: -0.520 local terms energy: -345.683489 where: bonds (distance) C4'-P energy: -60.311 bonds (distance) P-C4' energy: -68.813 flat angles C4'-P-C4' energy: -74.112 flat angles P-C4'-P energy: -48.504 tors. eta vs tors. theta energy: -93.944 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -1128.460545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.460545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.555494 (E_RNA) where: Base-Base interactions energy: -784.102 where: short stacking energy: -329.604 Base-Backbone interact. energy: -1.812 local terms energy: -343.640935 where: bonds (distance) C4'-P energy: -63.899 bonds (distance) P-C4' energy: -59.890 flat angles C4'-P-C4' energy: -71.494 flat angles P-C4'-P energy: -51.117 tors. eta vs tors. theta energy: -97.240 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -1093.476788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.476788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.589135 (E_RNA) where: Base-Base interactions energy: -761.054 where: short stacking energy: -330.782 Base-Backbone interact. energy: 0.177 local terms energy: -333.711665 where: bonds (distance) C4'-P energy: -67.457 bonds (distance) P-C4' energy: -71.049 flat angles C4'-P-C4' energy: -67.863 flat angles P-C4'-P energy: -42.854 tors. eta vs tors. theta energy: -84.490 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -1054.277147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.277147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.463640 (E_RNA) where: Base-Base interactions energy: -712.469 where: short stacking energy: -297.800 Base-Backbone interact. energy: -0.958 local terms energy: -342.036528 where: bonds (distance) C4'-P energy: -67.793 bonds (distance) P-C4' energy: -65.434 flat angles C4'-P-C4' energy: -72.265 flat angles P-C4'-P energy: -44.462 tors. eta vs tors. theta energy: -92.082 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -1027.785025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.785025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.726813 (E_RNA) where: Base-Base interactions energy: -717.609 where: short stacking energy: -291.002 Base-Backbone interact. energy: -0.503 local terms energy: -311.614399 where: bonds (distance) C4'-P energy: -56.794 bonds (distance) P-C4' energy: -64.634 flat angles C4'-P-C4' energy: -63.895 flat angles P-C4'-P energy: -45.506 tors. eta vs tors. theta energy: -80.785 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1402.828080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.828080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.230583 (E_RNA) where: Base-Base interactions energy: -963.950 where: short stacking energy: -425.369 Base-Backbone interact. energy: -2.220 local terms energy: -438.060137 where: bonds (distance) C4'-P energy: -81.377 bonds (distance) P-C4' energy: -73.020 flat angles C4'-P-C4' energy: -90.762 flat angles P-C4'-P energy: -58.924 tors. eta vs tors. theta energy: -133.977 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1304.769022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.769022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.399987 (E_RNA) where: Base-Base interactions energy: -872.671 where: short stacking energy: -396.311 Base-Backbone interact. energy: -0.276 local terms energy: -432.452226 where: bonds (distance) C4'-P energy: -75.439 bonds (distance) P-C4' energy: -82.860 flat angles C4'-P-C4' energy: -96.027 flat angles P-C4'-P energy: -59.804 tors. eta vs tors. theta energy: -118.322 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -1303.248073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.248073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.024734 (E_RNA) where: Base-Base interactions energy: -887.568 where: short stacking energy: -388.618 Base-Backbone interact. energy: -1.022 local terms energy: -416.434333 where: bonds (distance) C4'-P energy: -81.056 bonds (distance) P-C4' energy: -79.257 flat angles C4'-P-C4' energy: -84.336 flat angles P-C4'-P energy: -56.285 tors. eta vs tors. theta energy: -115.500 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -1220.172272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.172272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.857625 (E_RNA) where: Base-Base interactions energy: -849.515 where: short stacking energy: -368.034 Base-Backbone interact. energy: -0.772 local terms energy: -370.570249 where: bonds (distance) C4'-P energy: -62.377 bonds (distance) P-C4' energy: -69.916 flat angles C4'-P-C4' energy: -79.351 flat angles P-C4'-P energy: -55.116 tors. eta vs tors. theta energy: -103.810 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -1177.699030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.699030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.569397 (E_RNA) where: Base-Base interactions energy: -809.161 where: short stacking energy: -361.045 Base-Backbone interact. energy: -1.164 local terms energy: -368.245104 where: bonds (distance) C4'-P energy: -58.856 bonds (distance) P-C4' energy: -64.449 flat angles C4'-P-C4' energy: -84.262 flat angles P-C4'-P energy: -59.426 tors. eta vs tors. theta energy: -101.252 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -1158.059449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.059449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.684115 (E_RNA) where: Base-Base interactions energy: -807.044 where: short stacking energy: -344.809 Base-Backbone interact. energy: -0.675 local terms energy: -350.964574 where: bonds (distance) C4'-P energy: -60.506 bonds (distance) P-C4' energy: -61.732 flat angles C4'-P-C4' energy: -82.446 flat angles P-C4'-P energy: -49.390 tors. eta vs tors. theta energy: -96.890 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -1133.227160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.227160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.304076 (E_RNA) where: Base-Base interactions energy: -779.713 where: short stacking energy: -326.914 Base-Backbone interact. energy: -1.647 local terms energy: -352.943764 where: bonds (distance) C4'-P energy: -68.038 bonds (distance) P-C4' energy: -65.639 flat angles C4'-P-C4' energy: -70.365 flat angles P-C4'-P energy: -52.910 tors. eta vs tors. theta energy: -95.991 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -1045.558813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.558813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.270578 (E_RNA) where: Base-Base interactions energy: -730.983 where: short stacking energy: -301.012 Base-Backbone interact. energy: -2.377 local terms energy: -312.910578 where: bonds (distance) C4'-P energy: -67.798 bonds (distance) P-C4' energy: -65.496 flat angles C4'-P-C4' energy: -68.100 flat angles P-C4'-P energy: -40.022 tors. eta vs tors. theta energy: -71.495 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -1031.145749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.145749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.205450 (E_RNA) where: Base-Base interactions energy: -715.197 where: short stacking energy: -293.250 Base-Backbone interact. energy: 0.604 local terms energy: -317.611897 where: bonds (distance) C4'-P energy: -72.274 bonds (distance) P-C4' energy: -52.300 flat angles C4'-P-C4' energy: -68.075 flat angles P-C4'-P energy: -47.199 tors. eta vs tors. theta energy: -77.763 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -1029.776165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.776165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.459248 (E_RNA) where: Base-Base interactions energy: -729.175 where: short stacking energy: -305.243 Base-Backbone interact. energy: -0.847 local terms energy: -300.437534 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -57.614 flat angles C4'-P-C4' energy: -74.072 flat angles P-C4'-P energy: -40.604 tors. eta vs tors. theta energy: -84.426 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1411.327851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.327851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.802125 (E_RNA) where: Base-Base interactions energy: -984.576 where: short stacking energy: -448.999 Base-Backbone interact. energy: -1.325 local terms energy: -425.901611 where: bonds (distance) C4'-P energy: -63.378 bonds (distance) P-C4' energy: -71.211 flat angles C4'-P-C4' energy: -94.206 flat angles P-C4'-P energy: -64.197 tors. eta vs tors. theta energy: -132.909 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -1315.954849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.954849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.159955 (E_RNA) where: Base-Base interactions energy: -898.981 where: short stacking energy: -418.575 Base-Backbone interact. energy: -2.211 local terms energy: -414.968728 where: bonds (distance) C4'-P energy: -72.888 bonds (distance) P-C4' energy: -65.744 flat angles C4'-P-C4' energy: -94.486 flat angles P-C4'-P energy: -58.699 tors. eta vs tors. theta energy: -123.151 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -1295.495944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.495944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.383928 (E_RNA) where: Base-Base interactions energy: -900.811 where: short stacking energy: -404.894 Base-Backbone interact. energy: -2.348 local terms energy: -393.225034 where: bonds (distance) C4'-P energy: -71.651 bonds (distance) P-C4' energy: -60.771 flat angles C4'-P-C4' energy: -82.062 flat angles P-C4'-P energy: -61.393 tors. eta vs tors. theta energy: -117.349 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -1242.543577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.543577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.271619 (E_RNA) where: Base-Base interactions energy: -861.202 where: short stacking energy: -364.880 Base-Backbone interact. energy: -1.312 local terms energy: -380.757414 where: bonds (distance) C4'-P energy: -70.729 bonds (distance) P-C4' energy: -66.529 flat angles C4'-P-C4' energy: -83.675 flat angles P-C4'-P energy: -58.911 tors. eta vs tors. theta energy: -100.913 Dist. restrs. and SS energy: 0.728 (S_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: 343 Temperature: 1.100000 Total energy: -1178.481442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.481442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.828294 (E_RNA) where: Base-Base interactions energy: -817.535 where: short stacking energy: -343.941 Base-Backbone interact. energy: -1.099 local terms energy: -360.193769 where: bonds (distance) C4'-P energy: -57.978 bonds (distance) P-C4' energy: -63.853 flat angles C4'-P-C4' energy: -80.894 flat angles P-C4'-P energy: -55.753 tors. eta vs tors. theta energy: -101.716 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -1160.813422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.813422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.224723 (E_RNA) where: Base-Base interactions energy: -823.754 where: short stacking energy: -350.264 Base-Backbone interact. energy: -1.563 local terms energy: -335.908452 where: bonds (distance) C4'-P energy: -57.418 bonds (distance) P-C4' energy: -63.648 flat angles C4'-P-C4' energy: -75.267 flat angles P-C4'-P energy: -44.711 tors. eta vs tors. theta energy: -94.864 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -1128.731493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.731493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.024453 (E_RNA) where: Base-Base interactions energy: -797.196 where: short stacking energy: -333.900 Base-Backbone interact. energy: -2.093 local terms energy: -329.736186 where: bonds (distance) C4'-P energy: -65.066 bonds (distance) P-C4' energy: -68.937 flat angles C4'-P-C4' energy: -69.828 flat angles P-C4'-P energy: -46.820 tors. eta vs tors. theta energy: -79.085 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -1082.088022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.088022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.902266 (E_RNA) where: Base-Base interactions energy: -756.452 where: short stacking energy: -314.449 Base-Backbone interact. energy: 0.286 local terms energy: -326.736696 where: bonds (distance) C4'-P energy: -63.043 bonds (distance) P-C4' energy: -63.473 flat angles C4'-P-C4' energy: -68.292 flat angles P-C4'-P energy: -47.982 tors. eta vs tors. theta energy: -83.947 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -1026.021164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.021164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.819827 (E_RNA) where: Base-Base interactions energy: -739.593 where: short stacking energy: -308.115 Base-Backbone interact. energy: -0.630 local terms energy: -286.597067 where: bonds (distance) C4'-P energy: -45.211 bonds (distance) P-C4' energy: -54.550 flat angles C4'-P-C4' energy: -71.988 flat angles P-C4'-P energy: -38.706 tors. eta vs tors. theta energy: -76.143 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -1027.917729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.917729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.134126 (E_RNA) where: Base-Base interactions energy: -719.607 where: short stacking energy: -309.484 Base-Backbone interact. energy: 1.279 local terms energy: -310.806214 where: bonds (distance) C4'-P energy: -52.603 bonds (distance) P-C4' energy: -64.838 flat angles C4'-P-C4' energy: -75.364 flat angles P-C4'-P energy: -33.498 tors. eta vs tors. theta energy: -84.504 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1384.571273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.571273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.169973 (E_RNA) where: Base-Base interactions energy: -962.273 where: short stacking energy: -428.818 Base-Backbone interact. energy: -2.166 local terms energy: -420.730774 where: bonds (distance) C4'-P energy: -77.522 bonds (distance) P-C4' energy: -67.677 flat angles C4'-P-C4' energy: -89.592 flat angles P-C4'-P energy: -53.650 tors. eta vs tors. theta energy: -132.289 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -1319.619462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.619462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.179006 (E_RNA) where: Base-Base interactions energy: -901.838 where: short stacking energy: -411.791 Base-Backbone interact. energy: -0.740 local terms energy: -417.601211 where: bonds (distance) C4'-P energy: -73.366 bonds (distance) P-C4' energy: -78.068 flat angles C4'-P-C4' energy: -76.385 flat angles P-C4'-P energy: -67.503 tors. eta vs tors. theta energy: -122.279 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -1305.949865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.949865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.761979 (E_RNA) where: Base-Base interactions energy: -903.801 where: short stacking energy: -393.854 Base-Backbone interact. energy: 2.634 local terms energy: -405.594354 where: bonds (distance) C4'-P energy: -64.454 bonds (distance) P-C4' energy: -81.901 flat angles C4'-P-C4' energy: -82.060 flat angles P-C4'-P energy: -54.318 tors. eta vs tors. theta energy: -122.862 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -1236.750252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.750252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.571072 (E_RNA) where: Base-Base interactions energy: -881.135 where: short stacking energy: -377.214 Base-Backbone interact. energy: 1.734 local terms energy: -358.170274 where: bonds (distance) C4'-P energy: -58.592 bonds (distance) P-C4' energy: -64.145 flat angles C4'-P-C4' energy: -74.388 flat angles P-C4'-P energy: -51.826 tors. eta vs tors. theta energy: -109.220 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -1188.986641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.986641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.183786 (E_RNA) where: Base-Base interactions energy: -810.994 where: short stacking energy: -330.672 Base-Backbone interact. energy: -0.813 local terms energy: -377.376626 where: bonds (distance) C4'-P energy: -65.057 bonds (distance) P-C4' energy: -74.662 flat angles C4'-P-C4' energy: -83.802 flat angles P-C4'-P energy: -59.788 tors. eta vs tors. theta energy: -94.068 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -1163.788216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.788216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.462827 (E_RNA) where: Base-Base interactions energy: -799.759 where: short stacking energy: -349.249 Base-Backbone interact. energy: 3.254 local terms energy: -367.957692 where: bonds (distance) C4'-P energy: -67.957 bonds (distance) P-C4' energy: -72.563 flat angles C4'-P-C4' energy: -75.223 flat angles P-C4'-P energy: -54.579 tors. eta vs tors. theta energy: -97.636 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -1116.662715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.662715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.234466 (E_RNA) where: Base-Base interactions energy: -784.207 where: short stacking energy: -327.917 Base-Backbone interact. energy: -1.910 local terms energy: -331.117113 where: bonds (distance) C4'-P energy: -45.759 bonds (distance) P-C4' energy: -71.569 flat angles C4'-P-C4' energy: -68.847 flat angles P-C4'-P energy: -51.600 tors. eta vs tors. theta energy: -93.343 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -1090.433126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.433126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.561371 (E_RNA) where: Base-Base interactions energy: -754.380 where: short stacking energy: -313.839 Base-Backbone interact. energy: -2.254 local terms energy: -334.927983 where: bonds (distance) C4'-P energy: -64.287 bonds (distance) P-C4' energy: -68.992 flat angles C4'-P-C4' energy: -70.108 flat angles P-C4'-P energy: -49.231 tors. eta vs tors. theta energy: -82.310 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -1056.671671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.671671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.316080 (E_RNA) where: Base-Base interactions energy: -731.907 where: short stacking energy: -303.115 Base-Backbone interact. energy: 0.260 local terms energy: -326.668480 where: bonds (distance) C4'-P energy: -73.342 bonds (distance) P-C4' energy: -81.535 flat angles C4'-P-C4' energy: -60.735 flat angles P-C4'-P energy: -44.083 tors. eta vs tors. theta energy: -66.974 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -1024.542390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.542390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.049938 (E_RNA) where: Base-Base interactions energy: -710.800 where: short stacking energy: -294.191 Base-Backbone interact. energy: 2.206 local terms energy: -316.456367 where: bonds (distance) C4'-P energy: -58.953 bonds (distance) P-C4' energy: -67.956 flat angles C4'-P-C4' energy: -63.722 flat angles P-C4'-P energy: -35.886 tors. eta vs tors. theta energy: -89.940 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1383.565879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.565879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.307777 (E_RNA) where: Base-Base interactions energy: -980.625 where: short stacking energy: -433.432 Base-Backbone interact. energy: -0.533 local terms energy: -403.150333 where: bonds (distance) C4'-P energy: -68.431 bonds (distance) P-C4' energy: -67.633 flat angles C4'-P-C4' energy: -86.377 flat angles P-C4'-P energy: -57.868 tors. eta vs tors. theta energy: -122.841 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -1335.095532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.095532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.782609 (E_RNA) where: Base-Base interactions energy: -922.567 where: short stacking energy: -430.651 Base-Backbone interact. energy: -0.860 local terms energy: -412.355637 where: bonds (distance) C4'-P energy: -74.307 bonds (distance) P-C4' energy: -70.479 flat angles C4'-P-C4' energy: -77.671 flat angles P-C4'-P energy: -64.222 tors. eta vs tors. theta energy: -125.676 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -1295.446520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.446520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.828952 (E_RNA) where: Base-Base interactions energy: -899.134 where: short stacking energy: -402.482 Base-Backbone interact. energy: -2.043 local terms energy: -394.651818 where: bonds (distance) C4'-P energy: -59.133 bonds (distance) P-C4' energy: -64.417 flat angles C4'-P-C4' energy: -89.472 flat angles P-C4'-P energy: -58.629 tors. eta vs tors. theta energy: -123.000 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -1235.161764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.161764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.679234 (E_RNA) where: Base-Base interactions energy: -856.888 where: short stacking energy: -375.797 Base-Backbone interact. energy: -0.711 local terms energy: -378.080255 where: bonds (distance) C4'-P energy: -66.306 bonds (distance) P-C4' energy: -71.943 flat angles C4'-P-C4' energy: -76.540 flat angles P-C4'-P energy: -54.634 tors. eta vs tors. theta energy: -108.657 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -1182.011501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.011501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.507089 (E_RNA) where: Base-Base interactions energy: -802.975 where: short stacking energy: -359.809 Base-Backbone interact. energy: -0.502 local terms energy: -379.029148 where: bonds (distance) C4'-P energy: -72.250 bonds (distance) P-C4' energy: -78.229 flat angles C4'-P-C4' energy: -86.120 flat angles P-C4'-P energy: -43.159 tors. eta vs tors. theta energy: -99.270 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -1178.751940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.751940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.870156 (E_RNA) where: Base-Base interactions energy: -824.809 where: short stacking energy: -345.618 Base-Backbone interact. energy: -1.259 local terms energy: -353.802473 where: bonds (distance) C4'-P energy: -61.686 bonds (distance) P-C4' energy: -62.730 flat angles C4'-P-C4' energy: -78.519 flat angles P-C4'-P energy: -49.362 tors. eta vs tors. theta energy: -101.504 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -1093.048813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.048813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.086397 (E_RNA) where: Base-Base interactions energy: -765.972 where: short stacking energy: -324.103 Base-Backbone interact. energy: -0.951 local terms energy: -327.163552 where: bonds (distance) C4'-P energy: -67.537 bonds (distance) P-C4' energy: -66.544 flat angles C4'-P-C4' energy: -69.402 flat angles P-C4'-P energy: -45.795 tors. eta vs tors. theta energy: -77.886 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -1079.693521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.693521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.955350 (E_RNA) where: Base-Base interactions energy: -751.398 where: short stacking energy: -322.511 Base-Backbone interact. energy: 3.307 local terms energy: -332.863392 where: bonds (distance) C4'-P energy: -54.630 bonds (distance) P-C4' energy: -64.301 flat angles C4'-P-C4' energy: -74.989 flat angles P-C4'-P energy: -45.898 tors. eta vs tors. theta energy: -93.045 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -1053.270099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.270099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.727245 (E_RNA) where: Base-Base interactions energy: -746.223 where: short stacking energy: -307.994 Base-Backbone interact. energy: 0.507 local terms energy: -308.011364 where: bonds (distance) C4'-P energy: -52.036 bonds (distance) P-C4' energy: -67.119 flat angles C4'-P-C4' energy: -61.438 flat angles P-C4'-P energy: -47.573 tors. eta vs tors. theta energy: -79.845 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -1019.402972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.402972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.464930 (E_RNA) where: Base-Base interactions energy: -718.718 where: short stacking energy: -289.592 Base-Backbone interact. energy: 0.395 local terms energy: -302.141462 where: bonds (distance) C4'-P energy: -56.472 bonds (distance) P-C4' energy: -71.308 flat angles C4'-P-C4' energy: -66.025 flat angles P-C4'-P energy: -38.085 tors. eta vs tors. theta energy: -70.252 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -1384.079419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.079419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.430306 (E_RNA) where: Base-Base interactions energy: -940.687 where: short stacking energy: -397.137 Base-Backbone interact. energy: -0.951 local terms energy: -442.792364 where: bonds (distance) C4'-P energy: -84.563 bonds (distance) P-C4' energy: -86.080 flat angles C4'-P-C4' energy: -83.908 flat angles P-C4'-P energy: -62.340 tors. eta vs tors. theta energy: -125.902 Dist. restrs. and SS energy: 0.351 (S_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: 346 Temperature: 0.950000 Total energy: -1324.363140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.363140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.819903 (E_RNA) where: Base-Base interactions energy: -909.148 where: short stacking energy: -408.617 Base-Backbone interact. energy: -0.388 local terms energy: -415.284350 where: bonds (distance) C4'-P energy: -79.777 bonds (distance) P-C4' energy: -72.348 flat angles C4'-P-C4' energy: -84.793 flat angles P-C4'-P energy: -60.292 tors. eta vs tors. theta energy: -118.075 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -1288.469269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.469269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.132314 (E_RNA) where: Base-Base interactions energy: -892.355 where: short stacking energy: -402.973 Base-Backbone interact. energy: -1.205 local terms energy: -395.572830 where: bonds (distance) C4'-P energy: -60.068 bonds (distance) P-C4' energy: -77.596 flat angles C4'-P-C4' energy: -88.689 flat angles P-C4'-P energy: -51.381 tors. eta vs tors. theta energy: -117.839 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -1251.976148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.976148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.728577 (E_RNA) where: Base-Base interactions energy: -871.529 where: short stacking energy: -378.517 Base-Backbone interact. energy: 1.448 local terms energy: -382.647097 where: bonds (distance) C4'-P energy: -59.766 bonds (distance) P-C4' energy: -77.141 flat angles C4'-P-C4' energy: -78.388 flat angles P-C4'-P energy: -56.288 tors. eta vs tors. theta energy: -111.064 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -1226.145870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.145870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.560171 (E_RNA) where: Base-Base interactions energy: -862.442 where: short stacking energy: -369.796 Base-Backbone interact. energy: -0.470 local terms energy: -363.648359 where: bonds (distance) C4'-P energy: -67.882 bonds (distance) P-C4' energy: -63.130 flat angles C4'-P-C4' energy: -75.159 flat angles P-C4'-P energy: -51.519 tors. eta vs tors. theta energy: -105.958 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -1166.152969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.152969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.326302 (E_RNA) where: Base-Base interactions energy: -795.696 where: short stacking energy: -330.219 Base-Backbone interact. energy: -1.053 local terms energy: -370.576477 where: bonds (distance) C4'-P energy: -78.126 bonds (distance) P-C4' energy: -76.959 flat angles C4'-P-C4' energy: -78.988 flat angles P-C4'-P energy: -43.778 tors. eta vs tors. theta energy: -92.726 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -1121.296986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.296986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.994838 (E_RNA) where: Base-Base interactions energy: -784.084 where: short stacking energy: -329.206 Base-Backbone interact. energy: -1.561 local terms energy: -336.350162 where: bonds (distance) C4'-P energy: -64.029 bonds (distance) P-C4' energy: -61.611 flat angles C4'-P-C4' energy: -67.909 flat angles P-C4'-P energy: -49.948 tors. eta vs tors. theta energy: -92.852 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -1089.926583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.926583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.138954 (E_RNA) where: Base-Base interactions energy: -754.904 where: short stacking energy: -324.659 Base-Backbone interact. energy: 0.160 local terms energy: -337.395422 where: bonds (distance) C4'-P energy: -62.464 bonds (distance) P-C4' energy: -61.746 flat angles C4'-P-C4' energy: -66.773 flat angles P-C4'-P energy: -49.964 tors. eta vs tors. theta energy: -96.449 Dist. restrs. and SS energy: 2.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -1033.846169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.846169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.298125 (E_RNA) where: Base-Base interactions energy: -720.124 where: short stacking energy: -298.533 Base-Backbone interact. energy: -0.505 local terms energy: -313.668783 where: bonds (distance) C4'-P energy: -66.326 bonds (distance) P-C4' energy: -55.637 flat angles C4'-P-C4' energy: -71.948 flat angles P-C4'-P energy: -48.501 tors. eta vs tors. theta energy: -71.256 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -1020.918850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.918850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.234254 (E_RNA) where: Base-Base interactions energy: -699.984 where: short stacking energy: -285.042 Base-Backbone interact. energy: -0.760 local terms energy: -320.490695 where: bonds (distance) C4'-P energy: -66.459 bonds (distance) P-C4' energy: -58.432 flat angles C4'-P-C4' energy: -77.192 flat angles P-C4'-P energy: -39.217 tors. eta vs tors. theta energy: -79.191 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1412.542010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.542010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.567675 (E_RNA) where: Base-Base interactions energy: -959.126 where: short stacking energy: -436.500 Base-Backbone interact. energy: -0.100 local terms energy: -454.341692 where: bonds (distance) C4'-P energy: -77.094 bonds (distance) P-C4' energy: -79.843 flat angles C4'-P-C4' energy: -91.528 flat angles P-C4'-P energy: -71.985 tors. eta vs tors. theta energy: -133.893 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -1325.991881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.991881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.654435 (E_RNA) where: Base-Base interactions energy: -899.315 where: short stacking energy: -418.054 Base-Backbone interact. energy: -0.475 local terms energy: -426.864489 where: bonds (distance) C4'-P energy: -77.393 bonds (distance) P-C4' energy: -78.664 flat angles C4'-P-C4' energy: -86.974 flat angles P-C4'-P energy: -57.909 tors. eta vs tors. theta energy: -125.924 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -1305.604115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.604115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.074148 (E_RNA) where: Base-Base interactions energy: -903.919 where: short stacking energy: -408.583 Base-Backbone interact. energy: -0.573 local terms energy: -401.582270 where: bonds (distance) C4'-P energy: -63.135 bonds (distance) P-C4' energy: -70.617 flat angles C4'-P-C4' energy: -86.090 flat angles P-C4'-P energy: -58.238 tors. eta vs tors. theta energy: -123.501 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -1231.627484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.627484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.396334 (E_RNA) where: Base-Base interactions energy: -846.149 where: short stacking energy: -372.337 Base-Backbone interact. energy: -0.730 local terms energy: -385.517632 where: bonds (distance) C4'-P energy: -67.166 bonds (distance) P-C4' energy: -77.695 flat angles C4'-P-C4' energy: -81.393 flat angles P-C4'-P energy: -52.487 tors. eta vs tors. theta energy: -106.777 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -1233.285730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.285730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.949494 (E_RNA) where: Base-Base interactions energy: -865.614 where: short stacking energy: -374.120 Base-Backbone interact. energy: -0.635 local terms energy: -367.699924 where: bonds (distance) C4'-P energy: -64.401 bonds (distance) P-C4' energy: -66.670 flat angles C4'-P-C4' energy: -77.657 flat angles P-C4'-P energy: -46.056 tors. eta vs tors. theta energy: -112.916 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -1167.338952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.338952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.049464 (E_RNA) where: Base-Base interactions energy: -815.519 where: short stacking energy: -345.729 Base-Backbone interact. energy: -1.149 local terms energy: -351.381047 where: bonds (distance) C4'-P energy: -59.143 bonds (distance) P-C4' energy: -60.393 flat angles C4'-P-C4' energy: -71.170 flat angles P-C4'-P energy: -53.980 tors. eta vs tors. theta energy: -106.696 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -1101.058817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.058817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.049004 (E_RNA) where: Base-Base interactions energy: -767.088 where: short stacking energy: -326.480 Base-Backbone interact. energy: 1.073 local terms energy: -336.033973 where: bonds (distance) C4'-P energy: -69.645 bonds (distance) P-C4' energy: -48.869 flat angles C4'-P-C4' energy: -79.190 flat angles P-C4'-P energy: -52.797 tors. eta vs tors. theta energy: -85.533 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -1079.802008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.802008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.309542 (E_RNA) where: Base-Base interactions energy: -737.021 where: short stacking energy: -302.034 Base-Backbone interact. energy: -0.153 local terms energy: -343.135900 where: bonds (distance) C4'-P energy: -56.293 bonds (distance) P-C4' energy: -71.600 flat angles C4'-P-C4' energy: -71.573 flat angles P-C4'-P energy: -56.785 tors. eta vs tors. theta energy: -86.885 Dist. restrs. and SS energy: 0.508 (S_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: 347 Temperature: 1.300000 Total energy: -1070.686521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.686521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.846180 (E_RNA) where: Base-Base interactions energy: -741.966 where: short stacking energy: -315.985 Base-Backbone interact. energy: -0.853 local terms energy: -329.027540 where: bonds (distance) C4'-P energy: -52.365 bonds (distance) P-C4' energy: -66.327 flat angles C4'-P-C4' energy: -70.609 flat angles P-C4'-P energy: -52.504 tors. eta vs tors. theta energy: -87.222 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -1013.623084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.623084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.846796 (E_RNA) where: Base-Base interactions energy: -701.735 where: short stacking energy: -284.391 Base-Backbone interact. energy: -0.274 local terms energy: -312.837706 where: bonds (distance) C4'-P energy: -52.742 bonds (distance) P-C4' energy: -62.141 flat angles C4'-P-C4' energy: -71.755 flat angles P-C4'-P energy: -43.587 tors. eta vs tors. theta energy: -82.613 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1411.007679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.007679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.647830 (E_RNA) where: Base-Base interactions energy: -973.923 where: short stacking energy: -434.775 Base-Backbone interact. energy: -0.389 local terms energy: -437.335483 where: bonds (distance) C4'-P energy: -86.817 bonds (distance) P-C4' energy: -74.277 flat angles C4'-P-C4' energy: -87.590 flat angles P-C4'-P energy: -66.485 tors. eta vs tors. theta energy: -122.165 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -1319.724060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.724060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.010140 (E_RNA) where: Base-Base interactions energy: -898.054 where: short stacking energy: -413.262 Base-Backbone interact. energy: -1.488 local terms energy: -421.468572 where: bonds (distance) C4'-P energy: -80.526 bonds (distance) P-C4' energy: -70.710 flat angles C4'-P-C4' energy: -86.154 flat angles P-C4'-P energy: -65.291 tors. eta vs tors. theta energy: -118.787 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -1290.609189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.609189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.029785 (E_RNA) where: Base-Base interactions energy: -894.940 where: short stacking energy: -399.743 Base-Backbone interact. energy: -0.979 local terms energy: -395.110777 where: bonds (distance) C4'-P energy: -73.558 bonds (distance) P-C4' energy: -67.876 flat angles C4'-P-C4' energy: -79.672 flat angles P-C4'-P energy: -59.533 tors. eta vs tors. theta energy: -114.472 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -1263.034293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.034293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.945441 (E_RNA) where: Base-Base interactions energy: -868.461 where: short stacking energy: -382.019 Base-Backbone interact. energy: -0.553 local terms energy: -394.931646 where: bonds (distance) C4'-P energy: -69.814 bonds (distance) P-C4' energy: -69.744 flat angles C4'-P-C4' energy: -83.668 flat angles P-C4'-P energy: -59.032 tors. eta vs tors. theta energy: -112.673 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -1212.221674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.221674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.067022 (E_RNA) where: Base-Base interactions energy: -836.240 where: short stacking energy: -365.019 Base-Backbone interact. energy: -1.570 local terms energy: -375.257434 where: bonds (distance) C4'-P energy: -65.434 bonds (distance) P-C4' energy: -71.446 flat angles C4'-P-C4' energy: -73.592 flat angles P-C4'-P energy: -55.501 tors. eta vs tors. theta energy: -109.284 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -1165.378850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.378850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.043312 (E_RNA) where: Base-Base interactions energy: -794.643 where: short stacking energy: -328.322 Base-Backbone interact. energy: 0.264 local terms energy: -371.664614 where: bonds (distance) C4'-P energy: -62.399 bonds (distance) P-C4' energy: -74.742 flat angles C4'-P-C4' energy: -76.293 flat angles P-C4'-P energy: -64.634 tors. eta vs tors. theta energy: -93.597 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -1114.474570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.474570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.578517 (E_RNA) where: Base-Base interactions energy: -764.784 where: short stacking energy: -310.688 Base-Backbone interact. energy: 0.073 local terms energy: -350.866880 where: bonds (distance) C4'-P energy: -72.097 bonds (distance) P-C4' energy: -72.826 flat angles C4'-P-C4' energy: -74.374 flat angles P-C4'-P energy: -44.022 tors. eta vs tors. theta energy: -87.548 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -1080.837790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.837790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.509517 (E_RNA) where: Base-Base interactions energy: -749.605 where: short stacking energy: -313.507 Base-Backbone interact. energy: -1.127 local terms energy: -331.777464 where: bonds (distance) C4'-P energy: -63.531 bonds (distance) P-C4' energy: -72.927 flat angles C4'-P-C4' energy: -71.856 flat angles P-C4'-P energy: -45.644 tors. eta vs tors. theta energy: -77.820 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -1071.357532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.357532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.047905 (E_RNA) where: Base-Base interactions energy: -739.225 where: short stacking energy: -304.286 Base-Backbone interact. energy: -1.998 local terms energy: -330.824464 where: bonds (distance) C4'-P energy: -63.772 bonds (distance) P-C4' energy: -69.819 flat angles C4'-P-C4' energy: -66.330 flat angles P-C4'-P energy: -43.048 tors. eta vs tors. theta energy: -87.856 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -1048.264393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.264393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.296870 (E_RNA) where: Base-Base interactions energy: -736.939 where: short stacking energy: -296.761 Base-Backbone interact. energy: 1.384 local terms energy: -313.742179 where: bonds (distance) C4'-P energy: -65.466 bonds (distance) P-C4' energy: -75.100 flat angles C4'-P-C4' energy: -59.293 flat angles P-C4'-P energy: -30.258 tors. eta vs tors. theta energy: -83.626 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -1411.961417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.961417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.418544 (E_RNA) where: Base-Base interactions energy: -996.246 where: short stacking energy: -446.221 Base-Backbone interact. energy: -1.191 local terms energy: -414.981999 where: bonds (distance) C4'-P energy: -61.767 bonds (distance) P-C4' energy: -75.654 flat angles C4'-P-C4' energy: -87.114 flat angles P-C4'-P energy: -63.141 tors. eta vs tors. theta energy: -127.307 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -1310.877816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.877816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.197216 (E_RNA) where: Base-Base interactions energy: -908.993 where: short stacking energy: -406.033 Base-Backbone interact. energy: -0.587 local terms energy: -402.616897 where: bonds (distance) C4'-P energy: -69.753 bonds (distance) P-C4' energy: -73.590 flat angles C4'-P-C4' energy: -81.997 flat angles P-C4'-P energy: -59.993 tors. eta vs tors. theta energy: -117.284 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -1269.026123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.026123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.749659 (E_RNA) where: Base-Base interactions energy: -873.972 where: short stacking energy: -383.616 Base-Backbone interact. energy: -1.712 local terms energy: -394.065590 where: bonds (distance) C4'-P energy: -74.520 bonds (distance) P-C4' energy: -71.644 flat angles C4'-P-C4' energy: -85.113 flat angles P-C4'-P energy: -50.585 tors. eta vs tors. theta energy: -112.204 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -1241.933181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.933181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.316112 (E_RNA) where: Base-Base interactions energy: -853.615 where: short stacking energy: -378.454 Base-Backbone interact. energy: -0.167 local terms energy: -389.534780 where: bonds (distance) C4'-P energy: -58.966 bonds (distance) P-C4' energy: -73.480 flat angles C4'-P-C4' energy: -87.158 flat angles P-C4'-P energy: -56.743 tors. eta vs tors. theta energy: -113.187 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -1183.321565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.321565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.273503 (E_RNA) where: Base-Base interactions energy: -818.127 where: short stacking energy: -346.056 Base-Backbone interact. energy: -0.526 local terms energy: -365.620987 where: bonds (distance) C4'-P energy: -62.780 bonds (distance) P-C4' energy: -66.084 flat angles C4'-P-C4' energy: -77.801 flat angles P-C4'-P energy: -62.221 tors. eta vs tors. theta energy: -96.735 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -1146.382672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.382672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.110983 (E_RNA) where: Base-Base interactions energy: -793.599 where: short stacking energy: -350.918 Base-Backbone interact. energy: -1.277 local terms energy: -352.235085 where: bonds (distance) C4'-P energy: -50.095 bonds (distance) P-C4' energy: -65.306 flat angles C4'-P-C4' energy: -90.887 flat angles P-C4'-P energy: -49.390 tors. eta vs tors. theta energy: -96.559 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -1119.036142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.036142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.722213 (E_RNA) where: Base-Base interactions energy: -772.227 where: short stacking energy: -318.041 Base-Backbone interact. energy: -0.291 local terms energy: -347.204462 where: bonds (distance) C4'-P energy: -72.168 bonds (distance) P-C4' energy: -64.925 flat angles C4'-P-C4' energy: -74.870 flat angles P-C4'-P energy: -44.828 tors. eta vs tors. theta energy: -90.414 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -1099.166069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.166069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.801829 (E_RNA) where: Base-Base interactions energy: -761.226 where: short stacking energy: -324.206 Base-Backbone interact. energy: -1.566 local terms energy: -337.009346 where: bonds (distance) C4'-P energy: -61.960 bonds (distance) P-C4' energy: -64.360 flat angles C4'-P-C4' energy: -71.971 flat angles P-C4'-P energy: -53.051 tors. eta vs tors. theta energy: -85.668 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -1036.324968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.324968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.798091 (E_RNA) where: Base-Base interactions energy: -720.010 where: short stacking energy: -301.836 Base-Backbone interact. energy: -0.895 local terms energy: -315.892755 where: bonds (distance) C4'-P energy: -46.178 bonds (distance) P-C4' energy: -64.882 flat angles C4'-P-C4' energy: -73.628 flat angles P-C4'-P energy: -45.904 tors. eta vs tors. theta energy: -85.301 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -1026.674115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.674115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.819464 (E_RNA) where: Base-Base interactions energy: -735.823 where: short stacking energy: -303.001 Base-Backbone interact. energy: 3.277 local terms energy: -295.273567 where: bonds (distance) C4'-P energy: -58.175 bonds (distance) P-C4' energy: -40.711 flat angles C4'-P-C4' energy: -65.007 flat angles P-C4'-P energy: -46.636 tors. eta vs tors. theta energy: -84.743 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1416.979118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.979118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.076215 (E_RNA) where: Base-Base interactions energy: -974.647 where: short stacking energy: -429.857 Base-Backbone interact. energy: -0.375 local terms energy: -443.053547 where: bonds (distance) C4'-P energy: -75.472 bonds (distance) P-C4' energy: -80.013 flat angles C4'-P-C4' energy: -85.964 flat angles P-C4'-P energy: -67.292 tors. eta vs tors. theta energy: -134.312 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -1339.839770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.839770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.692439 (E_RNA) where: Base-Base interactions energy: -945.589 where: short stacking energy: -405.169 Base-Backbone interact. energy: -0.901 local terms energy: -394.202482 where: bonds (distance) C4'-P energy: -71.332 bonds (distance) P-C4' energy: -69.874 flat angles C4'-P-C4' energy: -74.999 flat angles P-C4'-P energy: -62.549 tors. eta vs tors. theta energy: -115.449 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -1289.153658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.153658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.505067 (E_RNA) where: Base-Base interactions energy: -907.231 where: short stacking energy: -401.491 Base-Backbone interact. energy: -1.046 local terms energy: -381.227747 where: bonds (distance) C4'-P energy: -55.379 bonds (distance) P-C4' energy: -63.813 flat angles C4'-P-C4' energy: -86.612 flat angles P-C4'-P energy: -62.270 tors. eta vs tors. theta energy: -113.154 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -1233.988997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.988997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.963440 (E_RNA) where: Base-Base interactions energy: -858.454 where: short stacking energy: -381.051 Base-Backbone interact. energy: -3.302 local terms energy: -373.206860 where: bonds (distance) C4'-P energy: -71.483 bonds (distance) P-C4' energy: -68.376 flat angles C4'-P-C4' energy: -81.877 flat angles P-C4'-P energy: -48.482 tors. eta vs tors. theta energy: -102.990 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -1192.314167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.314167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.169533 (E_RNA) where: Base-Base interactions energy: -803.114 where: short stacking energy: -355.799 Base-Backbone interact. energy: -0.562 local terms energy: -389.493275 where: bonds (distance) C4'-P energy: -71.826 bonds (distance) P-C4' energy: -67.405 flat angles C4'-P-C4' energy: -88.522 flat angles P-C4'-P energy: -62.798 tors. eta vs tors. theta energy: -98.942 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -1156.982101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.982101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.993392 (E_RNA) where: Base-Base interactions energy: -797.927 where: short stacking energy: -332.872 Base-Backbone interact. energy: -0.745 local terms energy: -359.321176 where: bonds (distance) C4'-P energy: -68.341 bonds (distance) P-C4' energy: -79.353 flat angles C4'-P-C4' energy: -70.833 flat angles P-C4'-P energy: -49.203 tors. eta vs tors. theta energy: -91.591 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -1087.578260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.578260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.927937 (E_RNA) where: Base-Base interactions energy: -758.974 where: short stacking energy: -323.669 Base-Backbone interact. energy: -0.963 local terms energy: -328.990347 where: bonds (distance) C4'-P energy: -51.800 bonds (distance) P-C4' energy: -59.785 flat angles C4'-P-C4' energy: -76.621 flat angles P-C4'-P energy: -54.487 tors. eta vs tors. theta energy: -86.297 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -1079.479366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.479366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.493825 (E_RNA) where: Base-Base interactions energy: -754.997 where: short stacking energy: -304.073 Base-Backbone interact. energy: -2.207 local terms energy: -323.289756 where: bonds (distance) C4'-P energy: -55.407 bonds (distance) P-C4' energy: -60.591 flat angles C4'-P-C4' energy: -74.634 flat angles P-C4'-P energy: -47.569 tors. eta vs tors. theta energy: -85.089 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -1005.106868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.106868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.424885 (E_RNA) where: Base-Base interactions energy: -690.169 where: short stacking energy: -289.122 Base-Backbone interact. energy: 1.103 local terms energy: -317.359248 where: bonds (distance) C4'-P energy: -60.473 bonds (distance) P-C4' energy: -80.036 flat angles C4'-P-C4' energy: -70.005 flat angles P-C4'-P energy: -35.022 tors. eta vs tors. theta energy: -71.823 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -1013.450416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.450416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.119469 (E_RNA) where: Base-Base interactions energy: -697.190 where: short stacking energy: -298.206 Base-Backbone interact. energy: -1.199 local terms energy: -317.730884 where: bonds (distance) C4'-P energy: -56.882 bonds (distance) P-C4' energy: -65.796 flat angles C4'-P-C4' energy: -73.165 flat angles P-C4'-P energy: -39.301 tors. eta vs tors. theta energy: -82.588 Dist. restrs. and SS energy: 2.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -1400.099924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.099924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.543362 (E_RNA) where: Base-Base interactions energy: -968.346 where: short stacking energy: -432.420 Base-Backbone interact. energy: 1.548 local terms energy: -433.745713 where: bonds (distance) C4'-P energy: -71.741 bonds (distance) P-C4' energy: -77.207 flat angles C4'-P-C4' energy: -89.608 flat angles P-C4'-P energy: -67.691 tors. eta vs tors. theta energy: -127.500 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -1322.596216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.596216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.545318 (E_RNA) where: Base-Base interactions energy: -913.928 where: short stacking energy: -397.880 Base-Backbone interact. energy: -0.679 local terms energy: -408.937790 where: bonds (distance) C4'-P energy: -70.797 bonds (distance) P-C4' energy: -69.846 flat angles C4'-P-C4' energy: -87.789 flat angles P-C4'-P energy: -60.046 tors. eta vs tors. theta energy: -120.461 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -1294.404262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.404262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.181052 (E_RNA) where: Base-Base interactions energy: -881.704 where: short stacking energy: -389.992 Base-Backbone interact. energy: -0.957 local terms energy: -412.520167 where: bonds (distance) C4'-P energy: -73.130 bonds (distance) P-C4' energy: -75.705 flat angles C4'-P-C4' energy: -86.351 flat angles P-C4'-P energy: -56.921 tors. eta vs tors. theta energy: -120.413 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -1214.368555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.368555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.974297 (E_RNA) where: Base-Base interactions energy: -835.389 where: short stacking energy: -359.302 Base-Backbone interact. energy: -0.562 local terms energy: -379.023591 where: bonds (distance) C4'-P energy: -73.276 bonds (distance) P-C4' energy: -70.983 flat angles C4'-P-C4' energy: -78.300 flat angles P-C4'-P energy: -55.529 tors. eta vs tors. theta energy: -100.936 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -1179.925088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.925088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.565226 (E_RNA) where: Base-Base interactions energy: -815.564 where: short stacking energy: -367.774 Base-Backbone interact. energy: -0.506 local terms energy: -364.494919 where: bonds (distance) C4'-P energy: -64.275 bonds (distance) P-C4' energy: -64.381 flat angles C4'-P-C4' energy: -78.079 flat angles P-C4'-P energy: -61.492 tors. eta vs tors. theta energy: -96.268 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -1126.706595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.706595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.198934 (E_RNA) where: Base-Base interactions energy: -770.980 where: short stacking energy: -334.993 Base-Backbone interact. energy: -1.106 local terms energy: -355.113206 where: bonds (distance) C4'-P energy: -64.830 bonds (distance) P-C4' energy: -61.721 flat angles C4'-P-C4' energy: -81.277 flat angles P-C4'-P energy: -56.301 tors. eta vs tors. theta energy: -90.984 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -1099.760613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.760613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.515768 (E_RNA) where: Base-Base interactions energy: -750.232 where: short stacking energy: -294.728 Base-Backbone interact. energy: 0.761 local terms energy: -351.044642 where: bonds (distance) C4'-P energy: -61.013 bonds (distance) P-C4' energy: -70.669 flat angles C4'-P-C4' energy: -82.222 flat angles P-C4'-P energy: -53.485 tors. eta vs tors. theta energy: -83.656 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -1081.533338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.533338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.259544 (E_RNA) where: Base-Base interactions energy: -761.377 where: short stacking energy: -318.173 Base-Backbone interact. energy: 0.569 local terms energy: -321.451570 where: bonds (distance) C4'-P energy: -66.231 bonds (distance) P-C4' energy: -69.798 flat angles C4'-P-C4' energy: -65.461 flat angles P-C4'-P energy: -33.864 tors. eta vs tors. theta energy: -86.097 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -1036.403069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.403069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.962362 (E_RNA) where: Base-Base interactions energy: -707.540 where: short stacking energy: -285.267 Base-Backbone interact. energy: -0.210 local terms energy: -332.212527 where: bonds (distance) C4'-P energy: -51.154 bonds (distance) P-C4' energy: -85.140 flat angles C4'-P-C4' energy: -62.258 flat angles P-C4'-P energy: -50.984 tors. eta vs tors. theta energy: -82.677 Dist. restrs. and SS energy: 3.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -1044.997329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.997329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.533883 (E_RNA) where: Base-Base interactions energy: -734.574 where: short stacking energy: -310.896 Base-Backbone interact. energy: -1.402 local terms energy: -309.557607 where: bonds (distance) C4'-P energy: -56.240 bonds (distance) P-C4' energy: -55.797 flat angles C4'-P-C4' energy: -69.350 flat angles P-C4'-P energy: -49.838 tors. eta vs tors. theta energy: -78.333 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -1389.907276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.907276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.806738 (E_RNA) where: Base-Base interactions energy: -961.731 where: short stacking energy: -428.602 Base-Backbone interact. energy: -0.410 local terms energy: -429.665637 where: bonds (distance) C4'-P energy: -73.771 bonds (distance) P-C4' energy: -77.947 flat angles C4'-P-C4' energy: -91.052 flat angles P-C4'-P energy: -60.077 tors. eta vs tors. theta energy: -126.819 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -1358.972248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.972248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.020281 (E_RNA) where: Base-Base interactions energy: -919.297 where: short stacking energy: -418.372 Base-Backbone interact. energy: -1.691 local terms energy: -439.032091 where: bonds (distance) C4'-P energy: -80.847 bonds (distance) P-C4' energy: -80.813 flat angles C4'-P-C4' energy: -85.171 flat angles P-C4'-P energy: -64.654 tors. eta vs tors. theta energy: -127.546 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -1308.486373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.486373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.952839 (E_RNA) where: Base-Base interactions energy: -898.739 where: short stacking energy: -410.421 Base-Backbone interact. energy: 0.523 local terms energy: -410.736502 where: bonds (distance) C4'-P energy: -76.169 bonds (distance) P-C4' energy: -66.624 flat angles C4'-P-C4' energy: -83.851 flat angles P-C4'-P energy: -55.353 tors. eta vs tors. theta energy: -128.739 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -1230.110358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.110358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.838944 (E_RNA) where: Base-Base interactions energy: -851.631 where: short stacking energy: -378.805 Base-Backbone interact. energy: -0.557 local terms energy: -378.650728 where: bonds (distance) C4'-P energy: -69.510 bonds (distance) P-C4' energy: -67.579 flat angles C4'-P-C4' energy: -82.113 flat angles P-C4'-P energy: -54.729 tors. eta vs tors. theta energy: -104.719 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -1176.561446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.561446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.562454 (E_RNA) where: Base-Base interactions energy: -793.567 where: short stacking energy: -333.635 Base-Backbone interact. energy: -0.358 local terms energy: -383.637671 where: bonds (distance) C4'-P energy: -72.432 bonds (distance) P-C4' energy: -74.123 flat angles C4'-P-C4' energy: -84.646 flat angles P-C4'-P energy: -55.546 tors. eta vs tors. theta energy: -96.892 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -1140.803743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.803743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.074362 (E_RNA) where: Base-Base interactions energy: -800.472 where: short stacking energy: -348.185 Base-Backbone interact. energy: -0.913 local terms energy: -340.689223 where: bonds (distance) C4'-P energy: -56.835 bonds (distance) P-C4' energy: -65.158 flat angles C4'-P-C4' energy: -79.645 flat angles P-C4'-P energy: -56.872 tors. eta vs tors. theta energy: -82.179 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -1105.662180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.662180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.263872 (E_RNA) where: Base-Base interactions energy: -762.929 where: short stacking energy: -323.550 Base-Backbone interact. energy: 0.189 local terms energy: -343.523350 where: bonds (distance) C4'-P energy: -51.041 bonds (distance) P-C4' energy: -78.456 flat angles C4'-P-C4' energy: -69.659 flat angles P-C4'-P energy: -56.748 tors. eta vs tors. theta energy: -87.620 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -1081.181182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.181182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.468266 (E_RNA) where: Base-Base interactions energy: -752.670 where: short stacking energy: -302.220 Base-Backbone interact. energy: -2.161 local terms energy: -327.637382 where: bonds (distance) C4'-P energy: -55.559 bonds (distance) P-C4' energy: -63.669 flat angles C4'-P-C4' energy: -73.317 flat angles P-C4'-P energy: -61.248 tors. eta vs tors. theta energy: -73.844 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -1026.587676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.587676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.191079 (E_RNA) where: Base-Base interactions energy: -720.514 where: short stacking energy: -307.284 Base-Backbone interact. energy: -2.154 local terms energy: -308.522638 where: bonds (distance) C4'-P energy: -62.623 bonds (distance) P-C4' energy: -59.304 flat angles C4'-P-C4' energy: -60.901 flat angles P-C4'-P energy: -43.843 tors. eta vs tors. theta energy: -81.852 Dist. restrs. and SS energy: 4.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -1012.718897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.718897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.800170 (E_RNA) where: Base-Base interactions energy: -705.711 where: short stacking energy: -294.756 Base-Backbone interact. energy: -1.539 local terms energy: -308.549945 where: bonds (distance) C4'-P energy: -64.706 bonds (distance) P-C4' energy: -58.757 flat angles C4'-P-C4' energy: -59.224 flat angles P-C4'-P energy: -48.250 tors. eta vs tors. theta energy: -77.613 Dist. restrs. and SS energy: 3.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1392.861466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.861466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.993171 (E_RNA) where: Base-Base interactions energy: -968.601 where: short stacking energy: -419.654 Base-Backbone interact. energy: 1.190 local terms energy: -426.581455 where: bonds (distance) C4'-P energy: -72.120 bonds (distance) P-C4' energy: -85.310 flat angles C4'-P-C4' energy: -83.518 flat angles P-C4'-P energy: -60.539 tors. eta vs tors. theta energy: -125.094 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -1336.812017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.812017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.410298 (E_RNA) where: Base-Base interactions energy: -893.197 where: short stacking energy: -412.296 Base-Backbone interact. energy: -1.009 local terms energy: -443.203639 where: bonds (distance) C4'-P energy: -81.023 bonds (distance) P-C4' energy: -83.531 flat angles C4'-P-C4' energy: -90.597 flat angles P-C4'-P energy: -59.847 tors. eta vs tors. theta energy: -128.206 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -1274.401332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.401332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.884137 (E_RNA) where: Base-Base interactions energy: -861.815 where: short stacking energy: -375.941 Base-Backbone interact. energy: -1.167 local terms energy: -411.901563 where: bonds (distance) C4'-P energy: -71.516 bonds (distance) P-C4' energy: -70.953 flat angles C4'-P-C4' energy: -91.952 flat angles P-C4'-P energy: -65.310 tors. eta vs tors. theta energy: -112.171 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -1253.484976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.484976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.742898 (E_RNA) where: Base-Base interactions energy: -868.344 where: short stacking energy: -385.318 Base-Backbone interact. energy: 0.710 local terms energy: -387.109267 where: bonds (distance) C4'-P energy: -69.925 bonds (distance) P-C4' energy: -76.659 flat angles C4'-P-C4' energy: -82.860 flat angles P-C4'-P energy: -45.188 tors. eta vs tors. theta energy: -112.477 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -1161.109093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.109093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.677481 (E_RNA) where: Base-Base interactions energy: -795.946 where: short stacking energy: -363.907 Base-Backbone interact. energy: -0.230 local terms energy: -365.501891 where: bonds (distance) C4'-P energy: -71.417 bonds (distance) P-C4' energy: -67.478 flat angles C4'-P-C4' energy: -77.317 flat angles P-C4'-P energy: -50.273 tors. eta vs tors. theta energy: -99.017 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -1156.307370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.307370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.298827 (E_RNA) where: Base-Base interactions energy: -818.332 where: short stacking energy: -344.908 Base-Backbone interact. energy: -1.270 local terms energy: -337.696802 where: bonds (distance) C4'-P energy: -64.393 bonds (distance) P-C4' energy: -60.126 flat angles C4'-P-C4' energy: -66.914 flat angles P-C4'-P energy: -47.971 tors. eta vs tors. theta energy: -98.294 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -1113.765500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.765500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.996138 (E_RNA) where: Base-Base interactions energy: -765.467 where: short stacking energy: -318.433 Base-Backbone interact. energy: -0.776 local terms energy: -348.752803 where: bonds (distance) C4'-P energy: -59.279 bonds (distance) P-C4' energy: -71.265 flat angles C4'-P-C4' energy: -75.809 flat angles P-C4'-P energy: -40.570 tors. eta vs tors. theta energy: -101.829 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -1080.378264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.378264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.134576 (E_RNA) where: Base-Base interactions energy: -737.709 where: short stacking energy: -313.467 Base-Backbone interact. energy: -0.370 local terms energy: -344.055638 where: bonds (distance) C4'-P energy: -65.338 bonds (distance) P-C4' energy: -66.840 flat angles C4'-P-C4' energy: -73.314 flat angles P-C4'-P energy: -52.168 tors. eta vs tors. theta energy: -86.396 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -1020.209509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.209509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.245816 (E_RNA) where: Base-Base interactions energy: -697.900 where: short stacking energy: -278.285 Base-Backbone interact. energy: -1.523 local terms energy: -322.822816 where: bonds (distance) C4'-P energy: -59.019 bonds (distance) P-C4' energy: -49.712 flat angles C4'-P-C4' energy: -83.163 flat angles P-C4'-P energy: -50.767 tors. eta vs tors. theta energy: -80.162 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -1039.570885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.570885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.826147 (E_RNA) where: Base-Base interactions energy: -703.817 where: short stacking energy: -299.585 Base-Backbone interact. energy: -1.355 local terms energy: -335.654451 where: bonds (distance) C4'-P energy: -63.367 bonds (distance) P-C4' energy: -66.411 flat angles C4'-P-C4' energy: -72.069 flat angles P-C4'-P energy: -54.922 tors. eta vs tors. theta energy: -78.885 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -1395.129687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.129687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.399685 (E_RNA) where: Base-Base interactions energy: -975.637 where: short stacking energy: -421.642 Base-Backbone interact. energy: -0.536 local terms energy: -420.226920 where: bonds (distance) C4'-P energy: -77.599 bonds (distance) P-C4' energy: -72.714 flat angles C4'-P-C4' energy: -90.181 flat angles P-C4'-P energy: -58.898 tors. eta vs tors. theta energy: -120.835 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -1310.539889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.539889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.973635 (E_RNA) where: Base-Base interactions energy: -901.693 where: short stacking energy: -403.758 Base-Backbone interact. energy: -0.117 local terms energy: -409.163135 where: bonds (distance) C4'-P energy: -85.135 bonds (distance) P-C4' energy: -69.888 flat angles C4'-P-C4' energy: -82.857 flat angles P-C4'-P energy: -58.020 tors. eta vs tors. theta energy: -113.262 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -1279.584432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.584432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.924431 (E_RNA) where: Base-Base interactions energy: -877.544 where: short stacking energy: -387.975 Base-Backbone interact. energy: 0.350 local terms energy: -402.730141 where: bonds (distance) C4'-P energy: -70.644 bonds (distance) P-C4' energy: -77.834 flat angles C4'-P-C4' energy: -85.398 flat angles P-C4'-P energy: -54.201 tors. eta vs tors. theta energy: -114.653 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -1220.967221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.967221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.442383 (E_RNA) where: Base-Base interactions energy: -850.844 where: short stacking energy: -359.302 Base-Backbone interact. energy: -0.480 local terms energy: -370.118957 where: bonds (distance) C4'-P energy: -67.526 bonds (distance) P-C4' energy: -69.898 flat angles C4'-P-C4' energy: -77.002 flat angles P-C4'-P energy: -56.158 tors. eta vs tors. theta energy: -99.535 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -1195.415454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.415454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.091409 (E_RNA) where: Base-Base interactions energy: -813.297 where: short stacking energy: -350.384 Base-Backbone interact. energy: -0.689 local terms energy: -382.105157 where: bonds (distance) C4'-P energy: -69.701 bonds (distance) P-C4' energy: -71.572 flat angles C4'-P-C4' energy: -80.180 flat angles P-C4'-P energy: -55.855 tors. eta vs tors. theta energy: -104.797 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -1158.278842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.278842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.407358 (E_RNA) where: Base-Base interactions energy: -807.849 where: short stacking energy: -361.395 Base-Backbone interact. energy: -0.785 local terms energy: -350.772853 where: bonds (distance) C4'-P energy: -64.243 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -74.986 flat angles P-C4'-P energy: -51.060 tors. eta vs tors. theta energy: -103.227 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -1129.737478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.737478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.640630 (E_RNA) where: Base-Base interactions energy: -775.099 where: short stacking energy: -339.900 Base-Backbone interact. energy: -0.860 local terms energy: -355.681937 where: bonds (distance) C4'-P energy: -60.247 bonds (distance) P-C4' energy: -60.138 flat angles C4'-P-C4' energy: -85.480 flat angles P-C4'-P energy: -46.983 tors. eta vs tors. theta energy: -102.833 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -1102.896940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.896940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.699625 (E_RNA) where: Base-Base interactions energy: -771.335 where: short stacking energy: -324.293 Base-Backbone interact. energy: -1.094 local terms energy: -331.270235 where: bonds (distance) C4'-P energy: -63.354 bonds (distance) P-C4' energy: -55.577 flat angles C4'-P-C4' energy: -75.897 flat angles P-C4'-P energy: -49.637 tors. eta vs tors. theta energy: -86.805 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -1046.675171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.675171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.237868 (E_RNA) where: Base-Base interactions energy: -721.834 where: short stacking energy: -303.781 Base-Backbone interact. energy: 1.094 local terms energy: -327.498205 where: bonds (distance) C4'-P energy: -64.406 bonds (distance) P-C4' energy: -58.562 flat angles C4'-P-C4' energy: -74.266 flat angles P-C4'-P energy: -54.960 tors. eta vs tors. theta energy: -75.304 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -965.976044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.976044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.583550 (E_RNA) where: Base-Base interactions energy: -673.325 where: short stacking energy: -278.536 Base-Backbone interact. energy: 0.681 local terms energy: -294.939770 where: bonds (distance) C4'-P energy: -54.558 bonds (distance) P-C4' energy: -56.175 flat angles C4'-P-C4' energy: -64.707 flat angles P-C4'-P energy: -46.166 tors. eta vs tors. theta energy: -73.334 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -1424.347276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.347276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.213902 (E_RNA) where: Base-Base interactions energy: -968.812 where: short stacking energy: -431.726 Base-Backbone interact. energy: 1.026 local terms energy: -458.427923 where: bonds (distance) C4'-P energy: -75.633 bonds (distance) P-C4' energy: -85.994 flat angles C4'-P-C4' energy: -93.577 flat angles P-C4'-P energy: -70.661 tors. eta vs tors. theta energy: -132.563 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -1325.876872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.876872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.429228 (E_RNA) where: Base-Base interactions energy: -913.436 where: short stacking energy: -401.178 Base-Backbone interact. energy: -1.112 local terms energy: -411.881954 where: bonds (distance) C4'-P energy: -77.089 bonds (distance) P-C4' energy: -74.198 flat angles C4'-P-C4' energy: -83.069 flat angles P-C4'-P energy: -59.093 tors. eta vs tors. theta energy: -118.433 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -1292.028655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.028655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.698963 (E_RNA) where: Base-Base interactions energy: -883.622 where: short stacking energy: -394.544 Base-Backbone interact. energy: -0.362 local terms energy: -408.715008 where: bonds (distance) C4'-P energy: -64.796 bonds (distance) P-C4' energy: -81.235 flat angles C4'-P-C4' energy: -87.238 flat angles P-C4'-P energy: -56.416 tors. eta vs tors. theta energy: -119.030 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -1237.631369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.631369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.035613 (E_RNA) where: Base-Base interactions energy: -846.426 where: short stacking energy: -391.355 Base-Backbone interact. energy: -0.801 local terms energy: -390.808069 where: bonds (distance) C4'-P energy: -76.876 bonds (distance) P-C4' energy: -72.545 flat angles C4'-P-C4' energy: -71.014 flat angles P-C4'-P energy: -60.046 tors. eta vs tors. theta energy: -110.327 Dist. restrs. and SS energy: 0.404 (S_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: 355 Temperature: 1.100000 Total energy: -1190.192371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.192371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.749141 (E_RNA) where: Base-Base interactions energy: -815.592 where: short stacking energy: -359.198 Base-Backbone interact. energy: -0.987 local terms energy: -374.170416 where: bonds (distance) C4'-P energy: -66.684 bonds (distance) P-C4' energy: -73.327 flat angles C4'-P-C4' energy: -83.330 flat angles P-C4'-P energy: -54.316 tors. eta vs tors. theta energy: -96.513 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -1177.418009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.418009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.648273 (E_RNA) where: Base-Base interactions energy: -813.743 where: short stacking energy: -338.250 Base-Backbone interact. energy: -0.287 local terms energy: -364.617703 where: bonds (distance) C4'-P energy: -70.838 bonds (distance) P-C4' energy: -64.377 flat angles C4'-P-C4' energy: -85.173 flat angles P-C4'-P energy: -45.137 tors. eta vs tors. theta energy: -99.093 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -1134.835258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.835258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.815165 (E_RNA) where: Base-Base interactions energy: -805.775 where: short stacking energy: -340.551 Base-Backbone interact. energy: -0.973 local terms energy: -329.066910 where: bonds (distance) C4'-P energy: -51.947 bonds (distance) P-C4' energy: -70.229 flat angles C4'-P-C4' energy: -66.106 flat angles P-C4'-P energy: -53.075 tors. eta vs tors. theta energy: -87.711 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -1106.923750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.923750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.825268 (E_RNA) where: Base-Base interactions energy: -774.793 where: short stacking energy: -306.941 Base-Backbone interact. energy: -1.058 local terms energy: -331.974926 where: bonds (distance) C4'-P energy: -55.767 bonds (distance) P-C4' energy: -70.172 flat angles C4'-P-C4' energy: -74.491 flat angles P-C4'-P energy: -48.695 tors. eta vs tors. theta energy: -82.849 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -1093.099929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.099929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.900800 (E_RNA) where: Base-Base interactions energy: -762.234 where: short stacking energy: -317.616 Base-Backbone interact. energy: -1.515 local terms energy: -330.151465 where: bonds (distance) C4'-P energy: -67.428 bonds (distance) P-C4' energy: -65.494 flat angles C4'-P-C4' energy: -69.341 flat angles P-C4'-P energy: -33.705 tors. eta vs tors. theta energy: -94.184 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -1023.818519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.818519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.107264 (E_RNA) where: Base-Base interactions energy: -714.178 where: short stacking energy: -288.280 Base-Backbone interact. energy: 0.752 local terms energy: -311.682014 where: bonds (distance) C4'-P energy: -51.073 bonds (distance) P-C4' energy: -65.431 flat angles C4'-P-C4' energy: -61.830 flat angles P-C4'-P energy: -50.811 tors. eta vs tors. theta energy: -82.537 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1406.328454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.328454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.773702 (E_RNA) where: Base-Base interactions energy: -991.875 where: short stacking energy: -443.206 Base-Backbone interact. energy: -0.363 local terms energy: -415.535733 where: bonds (distance) C4'-P energy: -69.812 bonds (distance) P-C4' energy: -75.893 flat angles C4'-P-C4' energy: -85.267 flat angles P-C4'-P energy: -60.548 tors. eta vs tors. theta energy: -124.016 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -1323.025283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.025283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.760765 (E_RNA) where: Base-Base interactions energy: -909.999 where: short stacking energy: -404.850 Base-Backbone interact. energy: 0.237 local terms energy: -413.998988 where: bonds (distance) C4'-P energy: -77.839 bonds (distance) P-C4' energy: -76.514 flat angles C4'-P-C4' energy: -85.875 flat angles P-C4'-P energy: -52.069 tors. eta vs tors. theta energy: -121.701 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -1295.929829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.929829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.461339 (E_RNA) where: Base-Base interactions energy: -878.066 where: short stacking energy: -405.719 Base-Backbone interact. energy: -0.722 local terms energy: -417.673952 where: bonds (distance) C4'-P energy: -67.570 bonds (distance) P-C4' energy: -81.323 flat angles C4'-P-C4' energy: -86.422 flat angles P-C4'-P energy: -59.662 tors. eta vs tors. theta energy: -122.697 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -1233.050020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.050020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.621071 (E_RNA) where: Base-Base interactions energy: -867.615 where: short stacking energy: -380.011 Base-Backbone interact. energy: -0.437 local terms energy: -365.569027 where: bonds (distance) C4'-P energy: -62.015 bonds (distance) P-C4' energy: -62.282 flat angles C4'-P-C4' energy: -77.248 flat angles P-C4'-P energy: -59.445 tors. eta vs tors. theta energy: -104.578 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -1190.885569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.885569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.183947 (E_RNA) where: Base-Base interactions energy: -827.575 where: short stacking energy: -356.328 Base-Backbone interact. energy: 0.346 local terms energy: -363.955264 where: bonds (distance) C4'-P energy: -64.424 bonds (distance) P-C4' energy: -60.232 flat angles C4'-P-C4' energy: -84.441 flat angles P-C4'-P energy: -53.445 tors. eta vs tors. theta energy: -101.414 Dist. restrs. and SS energy: 0.298 (S_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: 356 Temperature: 1.150000 Total energy: -1158.291982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.291982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.713216 (E_RNA) where: Base-Base interactions energy: -805.079 where: short stacking energy: -366.690 Base-Backbone interact. energy: 2.123 local terms energy: -356.757258 where: bonds (distance) C4'-P energy: -64.053 bonds (distance) P-C4' energy: -64.671 flat angles C4'-P-C4' energy: -69.759 flat angles P-C4'-P energy: -57.738 tors. eta vs tors. theta energy: -100.537 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -1121.881127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.881127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.383982 (E_RNA) where: Base-Base interactions energy: -762.509 where: short stacking energy: -328.320 Base-Backbone interact. energy: 0.497 local terms energy: -361.371679 where: bonds (distance) C4'-P energy: -71.086 bonds (distance) P-C4' energy: -74.527 flat angles C4'-P-C4' energy: -67.732 flat angles P-C4'-P energy: -54.879 tors. eta vs tors. theta energy: -93.147 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -1095.654699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.654699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.075094 (E_RNA) where: Base-Base interactions energy: -766.254 where: short stacking energy: -336.281 Base-Backbone interact. energy: 0.531 local terms energy: -330.351977 where: bonds (distance) C4'-P energy: -53.772 bonds (distance) P-C4' energy: -65.388 flat angles C4'-P-C4' energy: -74.072 flat angles P-C4'-P energy: -50.174 tors. eta vs tors. theta energy: -86.946 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -1010.229109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.229109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.154574 (E_RNA) where: Base-Base interactions energy: -702.542 where: short stacking energy: -286.739 Base-Backbone interact. energy: -1.180 local terms energy: -307.431633 where: bonds (distance) C4'-P energy: -58.522 bonds (distance) P-C4' energy: -61.644 flat angles C4'-P-C4' energy: -68.053 flat angles P-C4'-P energy: -47.410 tors. eta vs tors. theta energy: -71.802 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -1029.002064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.002064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.557258 (E_RNA) where: Base-Base interactions energy: -710.372 where: short stacking energy: -304.465 Base-Backbone interact. energy: 0.262 local terms energy: -320.448128 where: bonds (distance) C4'-P energy: -61.755 bonds (distance) P-C4' energy: -66.235 flat angles C4'-P-C4' energy: -55.329 flat angles P-C4'-P energy: -53.380 tors. eta vs tors. theta energy: -83.749 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -1392.216116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.216116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.505372 (E_RNA) where: Base-Base interactions energy: -962.172 where: short stacking energy: -422.798 Base-Backbone interact. energy: -1.673 local terms energy: -430.661069 where: bonds (distance) C4'-P energy: -76.293 bonds (distance) P-C4' energy: -79.734 flat angles C4'-P-C4' energy: -84.608 flat angles P-C4'-P energy: -63.075 tors. eta vs tors. theta energy: -126.952 Dist. restrs. and SS energy: 2.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -1325.852288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.852288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.099639 (E_RNA) where: Base-Base interactions energy: -907.712 where: short stacking energy: -412.359 Base-Backbone interact. energy: 0.102 local terms energy: -418.489592 where: bonds (distance) C4'-P energy: -77.911 bonds (distance) P-C4' energy: -72.760 flat angles C4'-P-C4' energy: -88.791 flat angles P-C4'-P energy: -56.279 tors. eta vs tors. theta energy: -122.748 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -1294.032766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.032766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.116679 (E_RNA) where: Base-Base interactions energy: -886.595 where: short stacking energy: -374.592 Base-Backbone interact. energy: -1.548 local terms energy: -406.974545 where: bonds (distance) C4'-P energy: -71.848 bonds (distance) P-C4' energy: -75.589 flat angles C4'-P-C4' energy: -91.649 flat angles P-C4'-P energy: -54.812 tors. eta vs tors. theta energy: -113.076 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -1251.515889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.515889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.998075 (E_RNA) where: Base-Base interactions energy: -851.425 where: short stacking energy: -389.621 Base-Backbone interact. energy: 0.059 local terms energy: -400.631955 where: bonds (distance) C4'-P energy: -74.565 bonds (distance) P-C4' energy: -70.664 flat angles C4'-P-C4' energy: -82.497 flat angles P-C4'-P energy: -55.892 tors. eta vs tors. theta energy: -117.014 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -1165.681145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.681145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.665188 (E_RNA) where: Base-Base interactions energy: -802.257 where: short stacking energy: -344.413 Base-Backbone interact. energy: -1.152 local terms energy: -363.256363 where: bonds (distance) C4'-P energy: -60.717 bonds (distance) P-C4' energy: -71.454 flat angles C4'-P-C4' energy: -79.263 flat angles P-C4'-P energy: -58.370 tors. eta vs tors. theta energy: -93.452 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -1182.241044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.241044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.915203 (E_RNA) where: Base-Base interactions energy: -812.575 where: short stacking energy: -355.442 Base-Backbone interact. energy: -0.092 local terms energy: -371.248363 where: bonds (distance) C4'-P energy: -61.001 bonds (distance) P-C4' energy: -65.262 flat angles C4'-P-C4' energy: -84.898 flat angles P-C4'-P energy: -58.563 tors. eta vs tors. theta energy: -101.524 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -1152.923482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.923482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.687573 (E_RNA) where: Base-Base interactions energy: -805.133 where: short stacking energy: -329.986 Base-Backbone interact. energy: -1.136 local terms energy: -348.418560 where: bonds (distance) C4'-P energy: -58.102 bonds (distance) P-C4' energy: -68.347 flat angles C4'-P-C4' energy: -68.957 flat angles P-C4'-P energy: -58.196 tors. eta vs tors. theta energy: -94.816 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -1048.016011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.016011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.542087 (E_RNA) where: Base-Base interactions energy: -742.111 where: short stacking energy: -308.607 Base-Backbone interact. energy: 0.066 local terms energy: -306.497407 where: bonds (distance) C4'-P energy: -51.030 bonds (distance) P-C4' energy: -74.571 flat angles C4'-P-C4' energy: -80.653 flat angles P-C4'-P energy: -30.575 tors. eta vs tors. theta energy: -69.668 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -1047.647466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.647466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.124960 (E_RNA) where: Base-Base interactions energy: -754.902 where: short stacking energy: -333.095 Base-Backbone interact. energy: -0.914 local terms energy: -292.308936 where: bonds (distance) C4'-P energy: -40.707 bonds (distance) P-C4' energy: -58.919 flat angles C4'-P-C4' energy: -66.389 flat angles P-C4'-P energy: -35.630 tors. eta vs tors. theta energy: -90.664 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -1036.702113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.702113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.509915 (E_RNA) where: Base-Base interactions energy: -726.477 where: short stacking energy: -288.332 Base-Backbone interact. energy: -0.808 local terms energy: -311.225135 where: bonds (distance) C4'-P energy: -54.129 bonds (distance) P-C4' energy: -49.671 flat angles C4'-P-C4' energy: -68.639 flat angles P-C4'-P energy: -56.183 tors. eta vs tors. theta energy: -82.603 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -1394.108881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.108881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.609046 (E_RNA) where: Base-Base interactions energy: -968.957 where: short stacking energy: -413.995 Base-Backbone interact. energy: 3.457 local terms energy: -429.109124 where: bonds (distance) C4'-P energy: -77.625 bonds (distance) P-C4' energy: -84.165 flat angles C4'-P-C4' energy: -84.429 flat angles P-C4'-P energy: -57.221 tors. eta vs tors. theta energy: -125.669 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -1341.652610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.652610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.057684 (E_RNA) where: Base-Base interactions energy: -922.941 where: short stacking energy: -410.357 Base-Backbone interact. energy: -1.867 local terms energy: -418.249095 where: bonds (distance) C4'-P energy: -73.881 bonds (distance) P-C4' energy: -78.811 flat angles C4'-P-C4' energy: -86.005 flat angles P-C4'-P energy: -62.319 tors. eta vs tors. theta energy: -117.233 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -1302.239077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.239077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.883249 (E_RNA) where: Base-Base interactions energy: -889.811 where: short stacking energy: -402.592 Base-Backbone interact. energy: -1.479 local terms energy: -411.593215 where: bonds (distance) C4'-P energy: -70.509 bonds (distance) P-C4' energy: -74.032 flat angles C4'-P-C4' energy: -79.171 flat angles P-C4'-P energy: -61.362 tors. eta vs tors. theta energy: -126.520 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -1256.968182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.968182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.351520 (E_RNA) where: Base-Base interactions energy: -864.620 where: short stacking energy: -389.864 Base-Backbone interact. energy: -0.868 local terms energy: -391.863787 where: bonds (distance) C4'-P energy: -73.955 bonds (distance) P-C4' energy: -67.694 flat angles C4'-P-C4' energy: -80.587 flat angles P-C4'-P energy: -52.058 tors. eta vs tors. theta energy: -117.571 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -1200.758672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.758672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.470535 (E_RNA) where: Base-Base interactions energy: -829.579 where: short stacking energy: -354.627 Base-Backbone interact. energy: -1.950 local terms energy: -369.942077 where: bonds (distance) C4'-P energy: -79.263 bonds (distance) P-C4' energy: -64.920 flat angles C4'-P-C4' energy: -81.463 flat angles P-C4'-P energy: -49.086 tors. eta vs tors. theta energy: -95.209 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -1155.291376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.291376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.219772 (E_RNA) where: Base-Base interactions energy: -810.109 where: short stacking energy: -352.313 Base-Backbone interact. energy: 0.579 local terms energy: -346.689835 where: bonds (distance) C4'-P energy: -72.631 bonds (distance) P-C4' energy: -51.506 flat angles C4'-P-C4' energy: -81.443 flat angles P-C4'-P energy: -40.898 tors. eta vs tors. theta energy: -100.212 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -1120.075821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.075821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.771474 (E_RNA) where: Base-Base interactions energy: -761.210 where: short stacking energy: -327.503 Base-Backbone interact. energy: -1.099 local terms energy: -358.462499 where: bonds (distance) C4'-P energy: -69.611 bonds (distance) P-C4' energy: -66.565 flat angles C4'-P-C4' energy: -80.628 flat angles P-C4'-P energy: -45.253 tors. eta vs tors. theta energy: -96.406 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -1062.474764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.474764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.164829 (E_RNA) where: Base-Base interactions energy: -755.154 where: short stacking energy: -311.064 Base-Backbone interact. energy: 0.065 local terms energy: -308.074924 where: bonds (distance) C4'-P energy: -58.213 bonds (distance) P-C4' energy: -57.436 flat angles C4'-P-C4' energy: -69.565 flat angles P-C4'-P energy: -42.638 tors. eta vs tors. theta energy: -80.224 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -1040.610719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.610719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.650764 (E_RNA) where: Base-Base interactions energy: -740.149 where: short stacking energy: -302.888 Base-Backbone interact. energy: -0.835 local terms energy: -300.666799 where: bonds (distance) C4'-P energy: -59.639 bonds (distance) P-C4' energy: -70.381 flat angles C4'-P-C4' energy: -58.684 flat angles P-C4'-P energy: -35.974 tors. eta vs tors. theta energy: -75.989 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -1035.310828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.310828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.416688 (E_RNA) where: Base-Base interactions energy: -726.503 where: short stacking energy: -308.223 Base-Backbone interact. energy: 1.856 local terms energy: -311.769360 where: bonds (distance) C4'-P energy: -59.240 bonds (distance) P-C4' energy: -59.883 flat angles C4'-P-C4' energy: -77.553 flat angles P-C4'-P energy: -37.031 tors. eta vs tors. theta energy: -78.063 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1402.708807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.708807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.133402 (E_RNA) where: Base-Base interactions energy: -985.463 where: short stacking energy: -435.212 Base-Backbone interact. energy: -0.409 local terms energy: -417.262101 where: bonds (distance) C4'-P energy: -61.937 bonds (distance) P-C4' energy: -73.835 flat angles C4'-P-C4' energy: -85.302 flat angles P-C4'-P energy: -63.203 tors. eta vs tors. theta energy: -132.986 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -1339.942703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.942703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.742084 (E_RNA) where: Base-Base interactions energy: -938.523 where: short stacking energy: -406.826 Base-Backbone interact. energy: -1.292 local terms energy: -400.926497 where: bonds (distance) C4'-P energy: -70.489 bonds (distance) P-C4' energy: -72.476 flat angles C4'-P-C4' energy: -82.429 flat angles P-C4'-P energy: -60.866 tors. eta vs tors. theta energy: -114.667 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -1283.548944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.548944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.085411 (E_RNA) where: Base-Base interactions energy: -885.020 where: short stacking energy: -392.367 Base-Backbone interact. energy: -1.704 local terms energy: -397.361158 where: bonds (distance) C4'-P energy: -73.498 bonds (distance) P-C4' energy: -74.575 flat angles C4'-P-C4' energy: -86.220 flat angles P-C4'-P energy: -50.684 tors. eta vs tors. theta energy: -112.385 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -1216.075365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.075365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.951676 (E_RNA) where: Base-Base interactions energy: -851.333 where: short stacking energy: -369.529 Base-Backbone interact. energy: -0.263 local terms energy: -365.355041 where: bonds (distance) C4'-P energy: -66.431 bonds (distance) P-C4' energy: -70.574 flat angles C4'-P-C4' energy: -74.049 flat angles P-C4'-P energy: -49.079 tors. eta vs tors. theta energy: -105.222 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -1195.291699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.291699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.354724 (E_RNA) where: Base-Base interactions energy: -812.153 where: short stacking energy: -357.396 Base-Backbone interact. energy: -1.562 local terms energy: -383.639685 where: bonds (distance) C4'-P energy: -76.845 bonds (distance) P-C4' energy: -66.526 flat angles C4'-P-C4' energy: -76.304 flat angles P-C4'-P energy: -53.023 tors. eta vs tors. theta energy: -110.941 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -1190.792831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.792831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.685898 (E_RNA) where: Base-Base interactions energy: -810.422 where: short stacking energy: -341.216 Base-Backbone interact. energy: -0.666 local terms energy: -380.597569 where: bonds (distance) C4'-P energy: -73.731 bonds (distance) P-C4' energy: -64.561 flat angles C4'-P-C4' energy: -78.131 flat angles P-C4'-P energy: -56.363 tors. eta vs tors. theta energy: -107.812 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -1120.065835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.065835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.994970 (E_RNA) where: Base-Base interactions energy: -786.568 where: short stacking energy: -327.800 Base-Backbone interact. energy: -0.421 local terms energy: -334.005452 where: bonds (distance) C4'-P energy: -57.508 bonds (distance) P-C4' energy: -68.376 flat angles C4'-P-C4' energy: -65.920 flat angles P-C4'-P energy: -49.319 tors. eta vs tors. theta energy: -92.883 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -1079.453072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.453072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.747814 (E_RNA) where: Base-Base interactions energy: -738.095 where: short stacking energy: -304.496 Base-Backbone interact. energy: 0.180 local terms energy: -342.832858 where: bonds (distance) C4'-P energy: -74.449 bonds (distance) P-C4' energy: -62.375 flat angles C4'-P-C4' energy: -69.379 flat angles P-C4'-P energy: -51.319 tors. eta vs tors. theta energy: -85.311 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -1044.022235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.022235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.342574 (E_RNA) where: Base-Base interactions energy: -732.483 where: short stacking energy: -299.284 Base-Backbone interact. energy: 0.560 local terms energy: -313.418715 where: bonds (distance) C4'-P energy: -55.996 bonds (distance) P-C4' energy: -62.910 flat angles C4'-P-C4' energy: -61.106 flat angles P-C4'-P energy: -55.145 tors. eta vs tors. theta energy: -78.262 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -1079.899341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.899341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.490207 (E_RNA) where: Base-Base interactions energy: -745.389 where: short stacking energy: -329.023 Base-Backbone interact. energy: 0.618 local terms energy: -335.719838 where: bonds (distance) C4'-P energy: -59.310 bonds (distance) P-C4' energy: -71.836 flat angles C4'-P-C4' energy: -84.163 flat angles P-C4'-P energy: -35.016 tors. eta vs tors. theta energy: -85.395 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -1403.112100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.112100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.559726 (E_RNA) where: Base-Base interactions energy: -973.545 where: short stacking energy: -445.164 Base-Backbone interact. energy: -1.206 local terms energy: -428.808332 where: bonds (distance) C4'-P energy: -72.451 bonds (distance) P-C4' energy: -72.555 flat angles C4'-P-C4' energy: -94.589 flat angles P-C4'-P energy: -61.554 tors. eta vs tors. theta energy: -127.659 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -1338.841919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.841919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.416041 (E_RNA) where: Base-Base interactions energy: -924.352 where: short stacking energy: -391.890 Base-Backbone interact. energy: 2.829 local terms energy: -418.892430 where: bonds (distance) C4'-P energy: -67.822 bonds (distance) P-C4' energy: -80.534 flat angles C4'-P-C4' energy: -84.354 flat angles P-C4'-P energy: -62.736 tors. eta vs tors. theta energy: -123.447 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -1265.675021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.675021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.142803 (E_RNA) where: Base-Base interactions energy: -877.625 where: short stacking energy: -391.329 Base-Backbone interact. energy: 0.786 local terms energy: -389.303004 where: bonds (distance) C4'-P energy: -66.961 bonds (distance) P-C4' energy: -72.567 flat angles C4'-P-C4' energy: -76.464 flat angles P-C4'-P energy: -65.214 tors. eta vs tors. theta energy: -108.097 Dist. restrs. and SS energy: 0.468 (S_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: 360 Temperature: 1.050000 Total energy: -1214.638357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.638357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.363824 (E_RNA) where: Base-Base interactions energy: -856.163 where: short stacking energy: -348.511 Base-Backbone interact. energy: 1.092 local terms energy: -360.293434 where: bonds (distance) C4'-P energy: -62.725 bonds (distance) P-C4' energy: -65.349 flat angles C4'-P-C4' energy: -78.112 flat angles P-C4'-P energy: -54.607 tors. eta vs tors. theta energy: -99.500 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -1159.919892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.919892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.945471 (E_RNA) where: Base-Base interactions energy: -803.211 where: short stacking energy: -363.278 Base-Backbone interact. energy: -0.838 local terms energy: -356.897232 where: bonds (distance) C4'-P energy: -61.639 bonds (distance) P-C4' energy: -65.642 flat angles C4'-P-C4' energy: -76.789 flat angles P-C4'-P energy: -53.717 tors. eta vs tors. theta energy: -99.110 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -1149.752958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.752958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.329168 (E_RNA) where: Base-Base interactions energy: -796.030 where: short stacking energy: -325.846 Base-Backbone interact. energy: -0.961 local terms energy: -353.338140 where: bonds (distance) C4'-P energy: -66.948 bonds (distance) P-C4' energy: -69.886 flat angles C4'-P-C4' energy: -74.132 flat angles P-C4'-P energy: -53.689 tors. eta vs tors. theta energy: -88.683 Dist. restrs. and SS energy: 0.576 (S_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: 360 Temperature: 1.200000 Total energy: -1152.009920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.009920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.787648 (E_RNA) where: Base-Base interactions energy: -787.098 where: short stacking energy: -335.432 Base-Backbone interact. energy: -1.627 local terms energy: -364.062832 where: bonds (distance) C4'-P energy: -66.311 bonds (distance) P-C4' energy: -71.495 flat angles C4'-P-C4' energy: -81.404 flat angles P-C4'-P energy: -49.560 tors. eta vs tors. theta energy: -95.294 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -1071.096157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.096157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.055896 (E_RNA) where: Base-Base interactions energy: -748.038 where: short stacking energy: -297.652 Base-Backbone interact. energy: -0.878 local terms energy: -323.139661 where: bonds (distance) C4'-P energy: -54.524 bonds (distance) P-C4' energy: -55.548 flat angles C4'-P-C4' energy: -83.781 flat angles P-C4'-P energy: -52.941 tors. eta vs tors. theta energy: -76.346 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -1057.321967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.321967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.010648 (E_RNA) where: Base-Base interactions energy: -754.074 where: short stacking energy: -317.760 Base-Backbone interact. energy: -1.318 local terms energy: -303.618959 where: bonds (distance) C4'-P energy: -61.283 bonds (distance) P-C4' energy: -40.937 flat angles C4'-P-C4' energy: -74.307 flat angles P-C4'-P energy: -41.817 tors. eta vs tors. theta energy: -85.275 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -1040.850816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.850816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.028029 (E_RNA) where: Base-Base interactions energy: -740.754 where: short stacking energy: -296.108 Base-Backbone interact. energy: 1.568 local terms energy: -302.841646 where: bonds (distance) C4'-P energy: -54.058 bonds (distance) P-C4' energy: -59.850 flat angles C4'-P-C4' energy: -61.059 flat angles P-C4'-P energy: -48.845 tors. eta vs tors. theta energy: -79.031 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1393.158941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.158941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.898968 (E_RNA) where: Base-Base interactions energy: -964.534 where: short stacking energy: -432.356 Base-Backbone interact. energy: -0.363 local terms energy: -429.002119 where: bonds (distance) C4'-P energy: -76.632 bonds (distance) P-C4' energy: -67.921 flat angles C4'-P-C4' energy: -93.117 flat angles P-C4'-P energy: -64.819 tors. eta vs tors. theta energy: -126.514 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -1294.194775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.194775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.886650 (E_RNA) where: Base-Base interactions energy: -874.637 where: short stacking energy: -405.338 Base-Backbone interact. energy: 0.989 local terms energy: -421.238576 where: bonds (distance) C4'-P energy: -74.748 bonds (distance) P-C4' energy: -80.101 flat angles C4'-P-C4' energy: -87.921 flat angles P-C4'-P energy: -57.514 tors. eta vs tors. theta energy: -120.956 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -1286.155945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.155945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.811828 (E_RNA) where: Base-Base interactions energy: -909.731 where: short stacking energy: -396.561 Base-Backbone interact. energy: -1.401 local terms energy: -375.680359 where: bonds (distance) C4'-P energy: -55.284 bonds (distance) P-C4' energy: -69.257 flat angles C4'-P-C4' energy: -87.776 flat angles P-C4'-P energy: -55.394 tors. eta vs tors. theta energy: -107.970 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -1186.330244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.330244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.861521 (E_RNA) where: Base-Base interactions energy: -814.469 where: short stacking energy: -346.534 Base-Backbone interact. energy: 1.159 local terms energy: -373.551460 where: bonds (distance) C4'-P energy: -61.713 bonds (distance) P-C4' energy: -74.112 flat angles C4'-P-C4' energy: -82.744 flat angles P-C4'-P energy: -59.244 tors. eta vs tors. theta energy: -95.739 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -1167.391093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.391093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.802582 (E_RNA) where: Base-Base interactions energy: -792.858 where: short stacking energy: -334.607 Base-Backbone interact. energy: -0.694 local terms energy: -374.250491 where: bonds (distance) C4'-P energy: -67.294 bonds (distance) P-C4' energy: -66.777 flat angles C4'-P-C4' energy: -87.490 flat angles P-C4'-P energy: -61.319 tors. eta vs tors. theta energy: -91.370 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -1185.433941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.433941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.312856 (E_RNA) where: Base-Base interactions energy: -822.386 where: short stacking energy: -361.299 Base-Backbone interact. energy: -1.226 local terms energy: -362.701135 where: bonds (distance) C4'-P energy: -63.016 bonds (distance) P-C4' energy: -62.071 flat angles C4'-P-C4' energy: -79.786 flat angles P-C4'-P energy: -58.872 tors. eta vs tors. theta energy: -98.956 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -1169.133643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.133643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.562354 (E_RNA) where: Base-Base interactions energy: -822.766 where: short stacking energy: -350.406 Base-Backbone interact. energy: -0.752 local terms energy: -346.044182 where: bonds (distance) C4'-P energy: -64.416 bonds (distance) P-C4' energy: -72.469 flat angles C4'-P-C4' energy: -71.341 flat angles P-C4'-P energy: -43.806 tors. eta vs tors. theta energy: -94.012 Dist. restrs. and SS energy: 0.429 (S_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: 361 Temperature: 1.250000 Total energy: -1100.023426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.023426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.040990 (E_RNA) where: Base-Base interactions energy: -764.602 where: short stacking energy: -324.887 Base-Backbone interact. energy: -1.217 local terms energy: -335.222306 where: bonds (distance) C4'-P energy: -49.079 bonds (distance) P-C4' energy: -65.376 flat angles C4'-P-C4' energy: -77.108 flat angles P-C4'-P energy: -54.581 tors. eta vs tors. theta energy: -89.079 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -1086.505532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.505532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.657595 (E_RNA) where: Base-Base interactions energy: -759.505 where: short stacking energy: -311.406 Base-Backbone interact. energy: -0.306 local terms energy: -327.846601 where: bonds (distance) C4'-P energy: -60.795 bonds (distance) P-C4' energy: -63.785 flat angles C4'-P-C4' energy: -80.865 flat angles P-C4'-P energy: -37.758 tors. eta vs tors. theta energy: -84.644 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -1013.509700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.509700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.389830 (E_RNA) where: Base-Base interactions energy: -715.905 where: short stacking energy: -301.038 Base-Backbone interact. energy: -0.890 local terms energy: -298.594661 where: bonds (distance) C4'-P energy: -62.011 bonds (distance) P-C4' energy: -56.694 flat angles C4'-P-C4' energy: -59.220 flat angles P-C4'-P energy: -41.405 tors. eta vs tors. theta energy: -79.265 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1416.222950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.222950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.990926 (E_RNA) where: Base-Base interactions energy: -990.753 where: short stacking energy: -434.348 Base-Backbone interact. energy: -1.233 local terms energy: -425.004669 where: bonds (distance) C4'-P energy: -75.813 bonds (distance) P-C4' energy: -71.421 flat angles C4'-P-C4' energy: -90.727 flat angles P-C4'-P energy: -61.547 tors. eta vs tors. theta energy: -125.496 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -1296.434573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.434573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.953741 (E_RNA) where: Base-Base interactions energy: -878.087 where: short stacking energy: -406.388 Base-Backbone interact. energy: 1.170 local terms energy: -420.037173 where: bonds (distance) C4'-P energy: -72.506 bonds (distance) P-C4' energy: -78.410 flat angles C4'-P-C4' energy: -87.810 flat angles P-C4'-P energy: -59.937 tors. eta vs tors. theta energy: -121.375 Dist. restrs. and SS energy: 0.519 (S_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: 362 Temperature: 1.000000 Total energy: -1263.061805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.061805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.207332 (E_RNA) where: Base-Base interactions energy: -877.558 where: short stacking energy: -383.917 Base-Backbone interact. energy: -0.662 local terms energy: -385.987014 where: bonds (distance) C4'-P energy: -68.280 bonds (distance) P-C4' energy: -66.448 flat angles C4'-P-C4' energy: -79.589 flat angles P-C4'-P energy: -65.315 tors. eta vs tors. theta energy: -106.355 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -1219.245727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.245727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.165498 (E_RNA) where: Base-Base interactions energy: -842.837 where: short stacking energy: -365.672 Base-Backbone interact. energy: -0.313 local terms energy: -377.014986 where: bonds (distance) C4'-P energy: -67.499 bonds (distance) P-C4' energy: -69.473 flat angles C4'-P-C4' energy: -78.868 flat angles P-C4'-P energy: -52.821 tors. eta vs tors. theta energy: -108.353 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -1190.173916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.173916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.060378 (E_RNA) where: Base-Base interactions energy: -815.640 where: short stacking energy: -373.919 Base-Backbone interact. energy: -0.860 local terms energy: -374.560148 where: bonds (distance) C4'-P energy: -68.985 bonds (distance) P-C4' energy: -56.320 flat angles C4'-P-C4' energy: -88.857 flat angles P-C4'-P energy: -51.605 tors. eta vs tors. theta energy: -108.793 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -1161.804836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.804836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.525086 (E_RNA) where: Base-Base interactions energy: -797.587 where: short stacking energy: -346.735 Base-Backbone interact. energy: 0.417 local terms energy: -365.355356 where: bonds (distance) C4'-P energy: -70.650 bonds (distance) P-C4' energy: -62.198 flat angles C4'-P-C4' energy: -76.864 flat angles P-C4'-P energy: -49.215 tors. eta vs tors. theta energy: -106.429 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -1143.868437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.868437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.507503 (E_RNA) where: Base-Base interactions energy: -794.437 where: short stacking energy: -328.053 Base-Backbone interact. energy: -0.817 local terms energy: -349.253167 where: bonds (distance) C4'-P energy: -53.243 bonds (distance) P-C4' energy: -57.124 flat angles C4'-P-C4' energy: -85.822 flat angles P-C4'-P energy: -60.597 tors. eta vs tors. theta energy: -92.468 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -1076.763084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.763084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.187699 (E_RNA) where: Base-Base interactions energy: -741.748 where: short stacking energy: -299.648 Base-Backbone interact. energy: -0.877 local terms energy: -334.562182 where: bonds (distance) C4'-P energy: -59.500 bonds (distance) P-C4' energy: -66.200 flat angles C4'-P-C4' energy: -77.310 flat angles P-C4'-P energy: -59.006 tors. eta vs tors. theta energy: -72.547 Dist. restrs. and SS energy: 0.425 (S_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: 362 Temperature: 1.300000 Total energy: -1079.307708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.307708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.165871 (E_RNA) where: Base-Base interactions energy: -775.983 where: short stacking energy: -312.748 Base-Backbone interact. energy: 0.408 local terms energy: -304.591134 where: bonds (distance) C4'-P energy: -51.761 bonds (distance) P-C4' energy: -45.384 flat angles C4'-P-C4' energy: -67.485 flat angles P-C4'-P energy: -51.593 tors. eta vs tors. theta energy: -88.369 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -1035.113470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.113470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.265261 (E_RNA) where: Base-Base interactions energy: -745.186 where: short stacking energy: -305.165 Base-Backbone interact. energy: -1.613 local terms energy: -289.466072 where: bonds (distance) C4'-P energy: -51.234 bonds (distance) P-C4' energy: -43.990 flat angles C4'-P-C4' energy: -58.715 flat angles P-C4'-P energy: -48.863 tors. eta vs tors. theta energy: -86.665 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -1402.726115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.726115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.032697 (E_RNA) where: Base-Base interactions energy: -999.289 where: short stacking energy: -428.733 Base-Backbone interact. energy: 0.661 local terms energy: -404.404291 where: bonds (distance) C4'-P energy: -68.640 bonds (distance) P-C4' energy: -70.233 flat angles C4'-P-C4' energy: -84.002 flat angles P-C4'-P energy: -60.009 tors. eta vs tors. theta energy: -121.520 Dist. restrs. and SS energy: 0.307 (S_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: 363 Temperature: 0.950000 Total energy: -1294.135406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.135406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.679800 (E_RNA) where: Base-Base interactions energy: -872.859 where: short stacking energy: -400.998 Base-Backbone interact. energy: -1.052 local terms energy: -420.768563 where: bonds (distance) C4'-P energy: -77.165 bonds (distance) P-C4' energy: -75.909 flat angles C4'-P-C4' energy: -92.597 flat angles P-C4'-P energy: -59.048 tors. eta vs tors. theta energy: -116.049 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -1311.039587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.039587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.332587 (E_RNA) where: Base-Base interactions energy: -903.855 where: short stacking energy: -404.815 Base-Backbone interact. energy: -0.610 local terms energy: -406.867047 where: bonds (distance) C4'-P energy: -78.266 bonds (distance) P-C4' energy: -71.392 flat angles C4'-P-C4' energy: -81.151 flat angles P-C4'-P energy: -54.851 tors. eta vs tors. theta energy: -121.207 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -1211.051203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.051203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.517530 (E_RNA) where: Base-Base interactions energy: -845.402 where: short stacking energy: -372.635 Base-Backbone interact. energy: -0.509 local terms energy: -365.606634 where: bonds (distance) C4'-P energy: -62.889 bonds (distance) P-C4' energy: -70.618 flat angles C4'-P-C4' energy: -82.316 flat angles P-C4'-P energy: -45.049 tors. eta vs tors. theta energy: -104.735 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -1180.234929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.234929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.923490 (E_RNA) where: Base-Base interactions energy: -793.144 where: short stacking energy: -351.483 Base-Backbone interact. energy: -0.459 local terms energy: -388.320745 where: bonds (distance) C4'-P energy: -76.781 bonds (distance) P-C4' energy: -67.101 flat angles C4'-P-C4' energy: -84.897 flat angles P-C4'-P energy: -59.950 tors. eta vs tors. theta energy: -99.591 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -1153.515092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.515092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.175183 (E_RNA) where: Base-Base interactions energy: -793.975 where: short stacking energy: -345.036 Base-Backbone interact. energy: -0.566 local terms energy: -359.634247 where: bonds (distance) C4'-P energy: -69.669 bonds (distance) P-C4' energy: -62.140 flat angles C4'-P-C4' energy: -74.636 flat angles P-C4'-P energy: -61.181 tors. eta vs tors. theta energy: -92.008 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -1135.635097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.635097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.676773 (E_RNA) where: Base-Base interactions energy: -778.305 where: short stacking energy: -307.127 Base-Backbone interact. energy: -0.412 local terms energy: -357.959865 where: bonds (distance) C4'-P energy: -67.241 bonds (distance) P-C4' energy: -72.033 flat angles C4'-P-C4' energy: -67.320 flat angles P-C4'-P energy: -62.599 tors. eta vs tors. theta energy: -88.766 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -1119.955986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.955986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.399863 (E_RNA) where: Base-Base interactions energy: -786.664 where: short stacking energy: -324.860 Base-Backbone interact. energy: 1.099 local terms energy: -334.834744 where: bonds (distance) C4'-P energy: -59.157 bonds (distance) P-C4' energy: -53.784 flat angles C4'-P-C4' energy: -80.381 flat angles P-C4'-P energy: -51.958 tors. eta vs tors. theta energy: -89.555 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -1054.401223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.401223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.596427 (E_RNA) where: Base-Base interactions energy: -734.142 where: short stacking energy: -287.410 Base-Backbone interact. energy: -1.465 local terms energy: -319.988714 where: bonds (distance) C4'-P energy: -65.481 bonds (distance) P-C4' energy: -57.148 flat angles C4'-P-C4' energy: -72.713 flat angles P-C4'-P energy: -45.323 tors. eta vs tors. theta energy: -79.324 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -1012.775396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.775396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.002612 (E_RNA) where: Base-Base interactions energy: -723.524 where: short stacking energy: -290.425 Base-Backbone interact. energy: 0.768 local terms energy: -291.246746 where: bonds (distance) C4'-P energy: -53.632 bonds (distance) P-C4' energy: -46.093 flat angles C4'-P-C4' energy: -68.514 flat angles P-C4'-P energy: -48.274 tors. eta vs tors. theta energy: -74.734 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1413.747445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.747445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.098465 (E_RNA) where: Base-Base interactions energy: -989.915 where: short stacking energy: -429.898 Base-Backbone interact. energy: -0.078 local terms energy: -424.105503 where: bonds (distance) C4'-P energy: -73.870 bonds (distance) P-C4' energy: -71.713 flat angles C4'-P-C4' energy: -90.439 flat angles P-C4'-P energy: -65.370 tors. eta vs tors. theta energy: -122.715 Dist. restrs. and SS energy: 0.351 (S_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: 364 Temperature: 0.950000 Total energy: -1312.049145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.049145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.672435 (E_RNA) where: Base-Base interactions energy: -889.849 where: short stacking energy: -401.405 Base-Backbone interact. energy: -2.056 local terms energy: -420.768240 where: bonds (distance) C4'-P energy: -79.320 bonds (distance) P-C4' energy: -81.099 flat angles C4'-P-C4' energy: -82.102 flat angles P-C4'-P energy: -57.860 tors. eta vs tors. theta energy: -120.387 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -1303.867787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.867787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.507332 (E_RNA) where: Base-Base interactions energy: -892.444 where: short stacking energy: -392.896 Base-Backbone interact. energy: -0.326 local terms energy: -411.737371 where: bonds (distance) C4'-P energy: -66.780 bonds (distance) P-C4' energy: -80.451 flat angles C4'-P-C4' energy: -83.200 flat angles P-C4'-P energy: -60.585 tors. eta vs tors. theta energy: -120.721 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -1246.468543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.468543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.957801 (E_RNA) where: Base-Base interactions energy: -855.403 where: short stacking energy: -378.944 Base-Backbone interact. energy: 0.703 local terms energy: -392.258252 where: bonds (distance) C4'-P energy: -70.775 bonds (distance) P-C4' energy: -78.474 flat angles C4'-P-C4' energy: -78.733 flat angles P-C4'-P energy: -59.602 tors. eta vs tors. theta energy: -104.674 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -1164.133122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.133122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.582024 (E_RNA) where: Base-Base interactions energy: -820.841 where: short stacking energy: -360.298 Base-Backbone interact. energy: -1.066 local terms energy: -342.675790 where: bonds (distance) C4'-P energy: -53.062 bonds (distance) P-C4' energy: -72.538 flat angles C4'-P-C4' energy: -79.032 flat angles P-C4'-P energy: -41.014 tors. eta vs tors. theta energy: -97.030 Dist. restrs. and SS energy: 0.449 (S_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: 364 Temperature: 1.150000 Total energy: -1135.957067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.957067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.441422 (E_RNA) where: Base-Base interactions energy: -792.844 where: short stacking energy: -339.756 Base-Backbone interact. energy: -0.557 local terms energy: -343.040515 where: bonds (distance) C4'-P energy: -74.188 bonds (distance) P-C4' energy: -58.912 flat angles C4'-P-C4' energy: -64.819 flat angles P-C4'-P energy: -58.457 tors. eta vs tors. theta energy: -86.664 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -1152.777052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.777052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.587351 (E_RNA) where: Base-Base interactions energy: -803.955 where: short stacking energy: -321.042 Base-Backbone interact. energy: 0.781 local terms energy: -351.413469 where: bonds (distance) C4'-P energy: -64.446 bonds (distance) P-C4' energy: -71.414 flat angles C4'-P-C4' energy: -82.370 flat angles P-C4'-P energy: -48.190 tors. eta vs tors. theta energy: -84.994 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -1101.173145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.173145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.242396 (E_RNA) where: Base-Base interactions energy: -769.290 where: short stacking energy: -326.441 Base-Backbone interact. energy: 0.362 local terms energy: -333.314207 where: bonds (distance) C4'-P energy: -59.409 bonds (distance) P-C4' energy: -54.851 flat angles C4'-P-C4' energy: -83.669 flat angles P-C4'-P energy: -49.025 tors. eta vs tors. theta energy: -86.361 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -1062.020844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.020844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.707137 (E_RNA) where: Base-Base interactions energy: -743.217 where: short stacking energy: -301.602 Base-Backbone interact. energy: 0.476 local terms energy: -320.965791 where: bonds (distance) C4'-P energy: -52.485 bonds (distance) P-C4' energy: -62.216 flat angles C4'-P-C4' energy: -73.906 flat angles P-C4'-P energy: -44.968 tors. eta vs tors. theta energy: -87.391 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -1001.804416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.804416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.354614 (E_RNA) where: Base-Base interactions energy: -704.832 where: short stacking energy: -286.378 Base-Backbone interact. energy: 0.368 local terms energy: -298.890448 where: bonds (distance) C4'-P energy: -65.182 bonds (distance) P-C4' energy: -57.476 flat angles C4'-P-C4' energy: -69.342 flat angles P-C4'-P energy: -33.829 tors. eta vs tors. theta energy: -73.061 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1425.285326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.285326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.132647 (E_RNA) where: Base-Base interactions energy: -996.962 where: short stacking energy: -426.360 Base-Backbone interact. energy: 0.076 local terms energy: -429.247312 where: bonds (distance) C4'-P energy: -75.818 bonds (distance) P-C4' energy: -81.346 flat angles C4'-P-C4' energy: -91.448 flat angles P-C4'-P energy: -52.442 tors. eta vs tors. theta energy: -128.195 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -1313.152078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.152078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.989614 (E_RNA) where: Base-Base interactions energy: -903.919 where: short stacking energy: -408.969 Base-Backbone interact. energy: -0.387 local terms energy: -410.683500 where: bonds (distance) C4'-P energy: -70.564 bonds (distance) P-C4' energy: -81.758 flat angles C4'-P-C4' energy: -84.926 flat angles P-C4'-P energy: -49.534 tors. eta vs tors. theta energy: -123.901 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -1265.359956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.359956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.043021 (E_RNA) where: Base-Base interactions energy: -862.952 where: short stacking energy: -367.898 Base-Backbone interact. energy: -0.657 local terms energy: -402.433920 where: bonds (distance) C4'-P energy: -65.523 bonds (distance) P-C4' energy: -81.900 flat angles C4'-P-C4' energy: -92.340 flat angles P-C4'-P energy: -56.613 tors. eta vs tors. theta energy: -106.058 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -1281.509170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.509170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.032808 (E_RNA) where: Base-Base interactions energy: -884.557 where: short stacking energy: -389.551 Base-Backbone interact. energy: -0.640 local terms energy: -396.836059 where: bonds (distance) C4'-P energy: -63.190 bonds (distance) P-C4' energy: -67.352 flat angles C4'-P-C4' energy: -93.598 flat angles P-C4'-P energy: -57.321 tors. eta vs tors. theta energy: -115.375 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -1180.861914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.861914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.257531 (E_RNA) where: Base-Base interactions energy: -810.078 where: short stacking energy: -342.948 Base-Backbone interact. energy: -0.714 local terms energy: -370.466241 where: bonds (distance) C4'-P energy: -64.495 bonds (distance) P-C4' energy: -79.848 flat angles C4'-P-C4' energy: -75.640 flat angles P-C4'-P energy: -47.336 tors. eta vs tors. theta energy: -103.147 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -1136.152568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.152568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.965731 (E_RNA) where: Base-Base interactions energy: -793.629 where: short stacking energy: -348.481 Base-Backbone interact. energy: -0.731 local terms energy: -342.605530 where: bonds (distance) C4'-P energy: -61.804 bonds (distance) P-C4' energy: -60.763 flat angles C4'-P-C4' energy: -73.781 flat angles P-C4'-P energy: -54.627 tors. eta vs tors. theta energy: -91.630 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -1183.210924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.210924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.757782 (E_RNA) where: Base-Base interactions energy: -802.559 where: short stacking energy: -345.530 Base-Backbone interact. energy: -0.935 local terms energy: -380.264495 where: bonds (distance) C4'-P energy: -68.508 bonds (distance) P-C4' energy: -79.498 flat angles C4'-P-C4' energy: -78.629 flat angles P-C4'-P energy: -53.129 tors. eta vs tors. theta energy: -100.501 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -1083.354438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.354438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.671375 (E_RNA) where: Base-Base interactions energy: -755.451 where: short stacking energy: -303.544 Base-Backbone interact. energy: -2.186 local terms energy: -327.034668 where: bonds (distance) C4'-P energy: -68.144 bonds (distance) P-C4' energy: -64.813 flat angles C4'-P-C4' energy: -68.384 flat angles P-C4'-P energy: -50.358 tors. eta vs tors. theta energy: -75.336 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -1045.265884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.265884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.585706 (E_RNA) where: Base-Base interactions energy: -718.478 where: short stacking energy: -299.510 Base-Backbone interact. energy: 3.857 local terms energy: -332.964780 where: bonds (distance) C4'-P energy: -75.580 bonds (distance) P-C4' energy: -64.673 flat angles C4'-P-C4' energy: -66.782 flat angles P-C4'-P energy: -43.554 tors. eta vs tors. theta energy: -82.376 Dist. restrs. and SS energy: 2.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -1021.258567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.258567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.198593 (E_RNA) where: Base-Base interactions energy: -718.684 where: short stacking energy: -291.366 Base-Backbone interact. energy: 1.390 local terms energy: -304.904653 where: bonds (distance) C4'-P energy: -45.291 bonds (distance) P-C4' energy: -60.847 flat angles C4'-P-C4' energy: -79.962 flat angles P-C4'-P energy: -47.595 tors. eta vs tors. theta energy: -71.210 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1415.130780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.130780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.720191 (E_RNA) where: Base-Base interactions energy: -973.844 where: short stacking energy: -420.241 Base-Backbone interact. energy: 2.196 local terms energy: -444.071654 where: bonds (distance) C4'-P energy: -86.185 bonds (distance) P-C4' energy: -75.468 flat angles C4'-P-C4' energy: -96.815 flat angles P-C4'-P energy: -58.043 tors. eta vs tors. theta energy: -127.560 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -1333.296752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.296752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.860378 (E_RNA) where: Base-Base interactions energy: -901.435 where: short stacking energy: -417.580 Base-Backbone interact. energy: -2.354 local terms energy: -430.071373 where: bonds (distance) C4'-P energy: -70.482 bonds (distance) P-C4' energy: -81.949 flat angles C4'-P-C4' energy: -86.924 flat angles P-C4'-P energy: -62.534 tors. eta vs tors. theta energy: -128.182 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -1292.227239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.227239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.635242 (E_RNA) where: Base-Base interactions energy: -887.360 where: short stacking energy: -401.396 Base-Backbone interact. energy: 0.766 local terms energy: -407.041767 where: bonds (distance) C4'-P energy: -65.691 bonds (distance) P-C4' energy: -71.729 flat angles C4'-P-C4' energy: -88.151 flat angles P-C4'-P energy: -55.745 tors. eta vs tors. theta energy: -125.725 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -1257.860981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.860981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.560981 (E_RNA) where: Base-Base interactions energy: -877.287 where: short stacking energy: -387.477 Base-Backbone interact. energy: -0.192 local terms energy: -381.081710 where: bonds (distance) C4'-P energy: -70.186 bonds (distance) P-C4' energy: -59.525 flat angles C4'-P-C4' energy: -81.918 flat angles P-C4'-P energy: -59.061 tors. eta vs tors. theta energy: -110.392 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -1187.008673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.008673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.609742 (E_RNA) where: Base-Base interactions energy: -825.348 where: short stacking energy: -350.057 Base-Backbone interact. energy: -0.568 local terms energy: -362.693686 where: bonds (distance) C4'-P energy: -58.365 bonds (distance) P-C4' energy: -70.899 flat angles C4'-P-C4' energy: -76.735 flat angles P-C4'-P energy: -55.586 tors. eta vs tors. theta energy: -101.108 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -1137.500658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.500658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.306097 (E_RNA) where: Base-Base interactions energy: -800.451 where: short stacking energy: -351.753 Base-Backbone interact. energy: -0.431 local terms energy: -338.424089 where: bonds (distance) C4'-P energy: -53.629 bonds (distance) P-C4' energy: -70.593 flat angles C4'-P-C4' energy: -71.938 flat angles P-C4'-P energy: -40.774 tors. eta vs tors. theta energy: -101.491 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -1116.718356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.718356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.547564 (E_RNA) where: Base-Base interactions energy: -782.032 where: short stacking energy: -329.736 Base-Backbone interact. energy: 1.286 local terms energy: -336.801300 where: bonds (distance) C4'-P energy: -61.665 bonds (distance) P-C4' energy: -71.162 flat angles C4'-P-C4' energy: -76.687 flat angles P-C4'-P energy: -39.113 tors. eta vs tors. theta energy: -88.173 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -1091.756047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.756047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.467380 (E_RNA) where: Base-Base interactions energy: -762.517 where: short stacking energy: -323.852 Base-Backbone interact. energy: -1.105 local terms energy: -328.846016 where: bonds (distance) C4'-P energy: -61.255 bonds (distance) P-C4' energy: -63.421 flat angles C4'-P-C4' energy: -66.194 flat angles P-C4'-P energy: -50.892 tors. eta vs tors. theta energy: -87.083 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -1096.153181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.153181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.877542 (E_RNA) where: Base-Base interactions energy: -767.060 where: short stacking energy: -316.491 Base-Backbone interact. energy: -0.904 local terms energy: -329.913787 where: bonds (distance) C4'-P energy: -66.684 bonds (distance) P-C4' energy: -68.648 flat angles C4'-P-C4' energy: -66.639 flat angles P-C4'-P energy: -41.437 tors. eta vs tors. theta energy: -86.507 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -982.392371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.392371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.967548 (E_RNA) where: Base-Base interactions energy: -676.667 where: short stacking energy: -277.863 Base-Backbone interact. energy: -0.493 local terms energy: -306.807232 where: bonds (distance) C4'-P energy: -69.348 bonds (distance) P-C4' energy: -62.888 flat angles C4'-P-C4' energy: -58.152 flat angles P-C4'-P energy: -51.554 tors. eta vs tors. theta energy: -64.865 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1420.742591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.742591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.055215 (E_RNA) where: Base-Base interactions energy: -987.183 where: short stacking energy: -427.123 Base-Backbone interact. energy: -1.074 local terms energy: -432.797807 where: bonds (distance) C4'-P energy: -83.351 bonds (distance) P-C4' energy: -79.571 flat angles C4'-P-C4' energy: -86.321 flat angles P-C4'-P energy: -56.248 tors. eta vs tors. theta energy: -127.306 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -1318.684722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.684722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.651762 (E_RNA) where: Base-Base interactions energy: -888.358 where: short stacking energy: -397.806 Base-Backbone interact. energy: 0.316 local terms energy: -431.610180 where: bonds (distance) C4'-P energy: -86.454 bonds (distance) P-C4' energy: -72.484 flat angles C4'-P-C4' energy: -86.918 flat angles P-C4'-P energy: -59.429 tors. eta vs tors. theta energy: -126.324 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -1314.782631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.782631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.277584 (E_RNA) where: Base-Base interactions energy: -892.309 where: short stacking energy: -403.779 Base-Backbone interact. energy: -0.493 local terms energy: -422.475469 where: bonds (distance) C4'-P energy: -70.419 bonds (distance) P-C4' energy: -77.211 flat angles C4'-P-C4' energy: -91.370 flat angles P-C4'-P energy: -50.741 tors. eta vs tors. theta energy: -132.734 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -1294.916949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.916949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.514849 (E_RNA) where: Base-Base interactions energy: -898.474 where: short stacking energy: -406.928 Base-Backbone interact. energy: -0.353 local terms energy: -396.687936 where: bonds (distance) C4'-P energy: -74.919 bonds (distance) P-C4' energy: -65.074 flat angles C4'-P-C4' energy: -79.949 flat angles P-C4'-P energy: -59.012 tors. eta vs tors. theta energy: -117.734 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -1175.125419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.125419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.940908 (E_RNA) where: Base-Base interactions energy: -823.130 where: short stacking energy: -353.882 Base-Backbone interact. energy: 1.706 local terms energy: -354.516796 where: bonds (distance) C4'-P energy: -60.803 bonds (distance) P-C4' energy: -59.251 flat angles C4'-P-C4' energy: -76.499 flat angles P-C4'-P energy: -53.156 tors. eta vs tors. theta energy: -104.808 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -1161.351367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.351367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.064416 (E_RNA) where: Base-Base interactions energy: -808.847 where: short stacking energy: -352.241 Base-Backbone interact. energy: -0.699 local terms energy: -352.518467 where: bonds (distance) C4'-P energy: -62.954 bonds (distance) P-C4' energy: -68.771 flat angles C4'-P-C4' energy: -66.796 flat angles P-C4'-P energy: -50.937 tors. eta vs tors. theta energy: -103.061 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -1167.314648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.314648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.070212 (E_RNA) where: Base-Base interactions energy: -812.380 where: short stacking energy: -335.210 Base-Backbone interact. energy: 1.874 local terms energy: -357.564534 where: bonds (distance) C4'-P energy: -68.285 bonds (distance) P-C4' energy: -71.602 flat angles C4'-P-C4' energy: -74.516 flat angles P-C4'-P energy: -47.531 tors. eta vs tors. theta energy: -95.630 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -1083.407683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.407683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.331810 (E_RNA) where: Base-Base interactions energy: -778.469 where: short stacking energy: -309.726 Base-Backbone interact. energy: -0.547 local terms energy: -305.316047 where: bonds (distance) C4'-P energy: -60.509 bonds (distance) P-C4' energy: -54.071 flat angles C4'-P-C4' energy: -72.012 flat angles P-C4'-P energy: -35.912 tors. eta vs tors. theta energy: -82.813 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -1038.370165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.370165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.536349 (E_RNA) where: Base-Base interactions energy: -730.775 where: short stacking energy: -303.558 Base-Backbone interact. energy: 1.068 local terms energy: -309.828732 where: bonds (distance) C4'-P energy: -63.148 bonds (distance) P-C4' energy: -63.720 flat angles C4'-P-C4' energy: -67.727 flat angles P-C4'-P energy: -34.847 tors. eta vs tors. theta energy: -80.387 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -989.256291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.256291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.298091 (E_RNA) where: Base-Base interactions energy: -679.248 where: short stacking energy: -276.747 Base-Backbone interact. energy: -1.524 local terms energy: -311.525918 where: bonds (distance) C4'-P energy: -63.737 bonds (distance) P-C4' energy: -53.932 flat angles C4'-P-C4' energy: -79.191 flat angles P-C4'-P energy: -44.959 tors. eta vs tors. theta energy: -69.707 Dist. restrs. and SS energy: 3.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1426.528738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.528738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.393421 (E_RNA) where: Base-Base interactions energy: -997.025 where: short stacking energy: -427.883 Base-Backbone interact. energy: -1.090 local terms energy: -429.277819 where: bonds (distance) C4'-P energy: -75.175 bonds (distance) P-C4' energy: -74.876 flat angles C4'-P-C4' energy: -88.520 flat angles P-C4'-P energy: -62.148 tors. eta vs tors. theta energy: -128.558 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -1334.031670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.031670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.760115 (E_RNA) where: Base-Base interactions energy: -914.053 where: short stacking energy: -426.419 Base-Backbone interact. energy: -1.299 local terms energy: -419.408688 where: bonds (distance) C4'-P energy: -70.759 bonds (distance) P-C4' energy: -77.458 flat angles C4'-P-C4' energy: -85.831 flat angles P-C4'-P energy: -59.501 tors. eta vs tors. theta energy: -125.860 Dist. restrs. and SS energy: 0.728 (S_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: 368 Temperature: 1.000000 Total energy: -1293.697005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.697005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.190862 (E_RNA) where: Base-Base interactions energy: -902.190 where: short stacking energy: -393.061 Base-Backbone interact. energy: -0.963 local terms energy: -391.037460 where: bonds (distance) C4'-P energy: -72.686 bonds (distance) P-C4' energy: -56.335 flat angles C4'-P-C4' energy: -88.071 flat angles P-C4'-P energy: -59.102 tors. eta vs tors. theta energy: -114.842 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -1295.026473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.026473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.574135 (E_RNA) where: Base-Base interactions energy: -882.335 where: short stacking energy: -392.995 Base-Backbone interact. energy: -1.455 local terms energy: -411.783729 where: bonds (distance) C4'-P energy: -71.513 bonds (distance) P-C4' energy: -66.942 flat angles C4'-P-C4' energy: -85.220 flat angles P-C4'-P energy: -67.398 tors. eta vs tors. theta energy: -120.710 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -1202.126261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.126261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.534492 (E_RNA) where: Base-Base interactions energy: -824.213 where: short stacking energy: -352.255 Base-Backbone interact. energy: -0.220 local terms energy: -378.101645 where: bonds (distance) C4'-P energy: -72.754 bonds (distance) P-C4' energy: -63.022 flat angles C4'-P-C4' energy: -83.450 flat angles P-C4'-P energy: -58.548 tors. eta vs tors. theta energy: -100.328 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -1152.967449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.967449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.411061 (E_RNA) where: Base-Base interactions energy: -790.494 where: short stacking energy: -349.577 Base-Backbone interact. energy: 0.221 local terms energy: -363.137368 where: bonds (distance) C4'-P energy: -60.819 bonds (distance) P-C4' energy: -75.806 flat angles C4'-P-C4' energy: -71.570 flat angles P-C4'-P energy: -48.988 tors. eta vs tors. theta energy: -105.955 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -1119.885434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.885434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.280696 (E_RNA) where: Base-Base interactions energy: -765.958 where: short stacking energy: -317.234 Base-Backbone interact. energy: -0.303 local terms energy: -354.019012 where: bonds (distance) C4'-P energy: -63.023 bonds (distance) P-C4' energy: -77.107 flat angles C4'-P-C4' energy: -71.781 flat angles P-C4'-P energy: -53.398 tors. eta vs tors. theta energy: -88.709 Dist. restrs. and SS energy: 0.395 (S_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: 368 Temperature: 1.250000 Total energy: -1081.638889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.638889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.389667 (E_RNA) where: Base-Base interactions energy: -755.941 where: short stacking energy: -315.222 Base-Backbone interact. energy: -0.165 local terms energy: -326.284233 where: bonds (distance) C4'-P energy: -68.706 bonds (distance) P-C4' energy: -63.937 flat angles C4'-P-C4' energy: -65.953 flat angles P-C4'-P energy: -42.370 tors. eta vs tors. theta energy: -85.319 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -1064.938992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.938992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.544949 (E_RNA) where: Base-Base interactions energy: -741.252 where: short stacking energy: -300.760 Base-Backbone interact. energy: -0.823 local terms energy: -324.469331 where: bonds (distance) C4'-P energy: -56.729 bonds (distance) P-C4' energy: -64.260 flat angles C4'-P-C4' energy: -82.317 flat angles P-C4'-P energy: -44.077 tors. eta vs tors. theta energy: -77.087 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -973.458292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.458292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.637640 (E_RNA) where: Base-Base interactions energy: -694.859 where: short stacking energy: -289.668 Base-Backbone interact. energy: 0.631 local terms energy: -284.409054 where: bonds (distance) C4'-P energy: -52.324 bonds (distance) P-C4' energy: -52.885 flat angles C4'-P-C4' energy: -68.844 flat angles P-C4'-P energy: -36.970 tors. eta vs tors. theta energy: -73.385 Dist. restrs. and SS energy: 5.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -1419.580696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.580696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.248567 (E_RNA) where: Base-Base interactions energy: -980.704 where: short stacking energy: -418.764 Base-Backbone interact. energy: -0.129 local terms energy: -439.415617 where: bonds (distance) C4'-P energy: -76.793 bonds (distance) P-C4' energy: -84.989 flat angles C4'-P-C4' energy: -87.273 flat angles P-C4'-P energy: -62.932 tors. eta vs tors. theta energy: -127.429 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -1316.647215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.647215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.230934 (E_RNA) where: Base-Base interactions energy: -899.519 where: short stacking energy: -410.826 Base-Backbone interact. energy: -1.415 local terms energy: -416.296485 where: bonds (distance) C4'-P energy: -76.165 bonds (distance) P-C4' energy: -82.569 flat angles C4'-P-C4' energy: -83.650 flat angles P-C4'-P energy: -57.790 tors. eta vs tors. theta energy: -116.123 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -1283.886658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.886658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.716895 (E_RNA) where: Base-Base interactions energy: -875.402 where: short stacking energy: -391.697 Base-Backbone interact. energy: 0.752 local terms energy: -410.067359 where: bonds (distance) C4'-P energy: -74.532 bonds (distance) P-C4' energy: -79.175 flat angles C4'-P-C4' energy: -74.529 flat angles P-C4'-P energy: -61.643 tors. eta vs tors. theta energy: -120.188 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -1284.412108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.412108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.111530 (E_RNA) where: Base-Base interactions energy: -860.222 where: short stacking energy: -355.130 Base-Backbone interact. energy: -0.823 local terms energy: -424.066534 where: bonds (distance) C4'-P energy: -79.174 bonds (distance) P-C4' energy: -80.698 flat angles C4'-P-C4' energy: -87.305 flat angles P-C4'-P energy: -67.748 tors. eta vs tors. theta energy: -109.142 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -1210.581471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.581471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.421878 (E_RNA) where: Base-Base interactions energy: -826.853 where: short stacking energy: -374.049 Base-Backbone interact. energy: 0.286 local terms energy: -384.855527 where: bonds (distance) C4'-P energy: -66.953 bonds (distance) P-C4' energy: -69.990 flat angles C4'-P-C4' energy: -76.060 flat angles P-C4'-P energy: -58.751 tors. eta vs tors. theta energy: -113.101 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -1167.208671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.208671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.294086 (E_RNA) where: Base-Base interactions energy: -800.462 where: short stacking energy: -328.809 Base-Backbone interact. energy: -0.740 local terms energy: -368.092832 where: bonds (distance) C4'-P energy: -66.083 bonds (distance) P-C4' energy: -73.789 flat angles C4'-P-C4' energy: -77.523 flat angles P-C4'-P energy: -50.880 tors. eta vs tors. theta energy: -99.818 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -1107.084808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.084808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.382916 (E_RNA) where: Base-Base interactions energy: -777.270 where: short stacking energy: -325.209 Base-Backbone interact. energy: -1.585 local terms energy: -329.527208 where: bonds (distance) C4'-P energy: -60.318 bonds (distance) P-C4' energy: -63.868 flat angles C4'-P-C4' energy: -68.860 flat angles P-C4'-P energy: -43.401 tors. eta vs tors. theta energy: -93.081 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -1090.050388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.050388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.450498 (E_RNA) where: Base-Base interactions energy: -754.926 where: short stacking energy: -298.883 Base-Backbone interact. energy: -0.384 local terms energy: -335.139792 where: bonds (distance) C4'-P energy: -53.580 bonds (distance) P-C4' energy: -71.806 flat angles C4'-P-C4' energy: -82.297 flat angles P-C4'-P energy: -40.302 tors. eta vs tors. theta energy: -87.155 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -1033.528865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.528865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.882509 (E_RNA) where: Base-Base interactions energy: -734.409 where: short stacking energy: -302.329 Base-Backbone interact. energy: -1.723 local terms energy: -298.751117 where: bonds (distance) C4'-P energy: -52.633 bonds (distance) P-C4' energy: -56.893 flat angles C4'-P-C4' energy: -68.501 flat angles P-C4'-P energy: -38.334 tors. eta vs tors. theta energy: -82.390 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -977.055818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.055818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.449228 (E_RNA) where: Base-Base interactions energy: -689.472 where: short stacking energy: -290.963 Base-Backbone interact. energy: -0.210 local terms energy: -291.767775 where: bonds (distance) C4'-P energy: -57.799 bonds (distance) P-C4' energy: -47.675 flat angles C4'-P-C4' energy: -68.008 flat angles P-C4'-P energy: -53.215 tors. eta vs tors. theta energy: -65.071 Dist. restrs. and SS energy: 4.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1429.445770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.445770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.241455 (E_RNA) where: Base-Base interactions energy: -999.694 where: short stacking energy: -443.609 Base-Backbone interact. energy: -0.704 local terms energy: -429.842649 where: bonds (distance) C4'-P energy: -70.445 bonds (distance) P-C4' energy: -71.123 flat angles C4'-P-C4' energy: -91.994 flat angles P-C4'-P energy: -59.670 tors. eta vs tors. theta energy: -136.610 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -1309.257746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.257746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.732592 (E_RNA) where: Base-Base interactions energy: -910.793 where: short stacking energy: -413.449 Base-Backbone interact. energy: -0.019 local terms energy: -398.920616 where: bonds (distance) C4'-P energy: -69.471 bonds (distance) P-C4' energy: -74.110 flat angles C4'-P-C4' energy: -82.764 flat angles P-C4'-P energy: -51.993 tors. eta vs tors. theta energy: -120.583 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -1316.353388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.353388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.671698 (E_RNA) where: Base-Base interactions energy: -896.025 where: short stacking energy: -402.660 Base-Backbone interact. energy: -1.194 local terms energy: -419.452343 where: bonds (distance) C4'-P energy: -65.850 bonds (distance) P-C4' energy: -78.522 flat angles C4'-P-C4' energy: -90.488 flat angles P-C4'-P energy: -62.602 tors. eta vs tors. theta energy: -121.990 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -1246.481237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.481237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.879349 (E_RNA) where: Base-Base interactions energy: -854.196 where: short stacking energy: -378.985 Base-Backbone interact. energy: 0.402 local terms energy: -394.085317 where: bonds (distance) C4'-P energy: -67.230 bonds (distance) P-C4' energy: -78.053 flat angles C4'-P-C4' energy: -76.905 flat angles P-C4'-P energy: -60.834 tors. eta vs tors. theta energy: -111.064 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -1212.876570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.876570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.594750 (E_RNA) where: Base-Base interactions energy: -826.694 where: short stacking energy: -372.892 Base-Backbone interact. energy: 0.857 local terms energy: -387.757909 where: bonds (distance) C4'-P energy: -74.795 bonds (distance) P-C4' energy: -68.850 flat angles C4'-P-C4' energy: -83.907 flat angles P-C4'-P energy: -49.175 tors. eta vs tors. theta energy: -111.031 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -1123.916649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.916649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.488434 (E_RNA) where: Base-Base interactions energy: -769.353 where: short stacking energy: -325.072 Base-Backbone interact. energy: -1.896 local terms energy: -353.238946 where: bonds (distance) C4'-P energy: -61.979 bonds (distance) P-C4' energy: -63.420 flat angles C4'-P-C4' energy: -82.308 flat angles P-C4'-P energy: -50.188 tors. eta vs tors. theta energy: -95.344 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -1124.412980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.412980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.457057 (E_RNA) where: Base-Base interactions energy: -763.243 where: short stacking energy: -324.014 Base-Backbone interact. energy: 0.164 local terms energy: -362.378190 where: bonds (distance) C4'-P energy: -74.582 bonds (distance) P-C4' energy: -65.290 flat angles C4'-P-C4' energy: -80.256 flat angles P-C4'-P energy: -54.930 tors. eta vs tors. theta energy: -87.320 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -1086.426224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.426224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.630134 (E_RNA) where: Base-Base interactions energy: -754.332 where: short stacking energy: -301.005 Base-Backbone interact. energy: -1.860 local terms energy: -330.437737 where: bonds (distance) C4'-P energy: -68.875 bonds (distance) P-C4' energy: -60.927 flat angles C4'-P-C4' energy: -70.153 flat angles P-C4'-P energy: -44.577 tors. eta vs tors. theta energy: -85.906 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -1071.137194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.137194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.835491 (E_RNA) where: Base-Base interactions energy: -747.267 where: short stacking energy: -309.456 Base-Backbone interact. energy: -0.775 local terms energy: -323.793760 where: bonds (distance) C4'-P energy: -64.114 bonds (distance) P-C4' energy: -56.695 flat angles C4'-P-C4' energy: -73.550 flat angles P-C4'-P energy: -52.530 tors. eta vs tors. theta energy: -76.904 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -973.929163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.929163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.404011 (E_RNA) where: Base-Base interactions energy: -668.343 where: short stacking energy: -289.523 Base-Backbone interact. energy: -0.878 local terms energy: -306.183091 where: bonds (distance) C4'-P energy: -62.178 bonds (distance) P-C4' energy: -62.872 flat angles C4'-P-C4' energy: -59.805 flat angles P-C4'-P energy: -42.528 tors. eta vs tors. theta energy: -78.801 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1407.841193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.841193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.467562 (E_RNA) where: Base-Base interactions energy: -969.533 where: short stacking energy: -434.438 Base-Backbone interact. energy: -1.977 local terms energy: -436.957724 where: bonds (distance) C4'-P energy: -82.697 bonds (distance) P-C4' energy: -75.965 flat angles C4'-P-C4' energy: -89.561 flat angles P-C4'-P energy: -61.361 tors. eta vs tors. theta energy: -127.373 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -1306.168744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.168744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.857968 (E_RNA) where: Base-Base interactions energy: -903.364 where: short stacking energy: -398.081 Base-Backbone interact. energy: -1.067 local terms energy: -402.427110 where: bonds (distance) C4'-P energy: -65.473 bonds (distance) P-C4' energy: -81.008 flat angles C4'-P-C4' energy: -87.900 flat angles P-C4'-P energy: -55.711 tors. eta vs tors. theta energy: -112.335 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -1290.195183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.195183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.639504 (E_RNA) where: Base-Base interactions energy: -893.152 where: short stacking energy: -387.883 Base-Backbone interact. energy: -0.863 local terms energy: -396.624661 where: bonds (distance) C4'-P energy: -69.714 bonds (distance) P-C4' energy: -77.107 flat angles C4'-P-C4' energy: -76.619 flat angles P-C4'-P energy: -60.484 tors. eta vs tors. theta energy: -112.700 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -1223.554303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.554303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.959983 (E_RNA) where: Base-Base interactions energy: -856.916 where: short stacking energy: -373.833 Base-Backbone interact. energy: -0.169 local terms energy: -366.875494 where: bonds (distance) C4'-P energy: -63.816 bonds (distance) P-C4' energy: -68.056 flat angles C4'-P-C4' energy: -79.657 flat angles P-C4'-P energy: -46.399 tors. eta vs tors. theta energy: -108.948 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -1200.211187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.211187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.464058 (E_RNA) where: Base-Base interactions energy: -818.396 where: short stacking energy: -353.063 Base-Backbone interact. energy: -0.465 local terms energy: -381.602769 where: bonds (distance) C4'-P energy: -70.451 bonds (distance) P-C4' energy: -77.532 flat angles C4'-P-C4' energy: -78.963 flat angles P-C4'-P energy: -54.173 tors. eta vs tors. theta energy: -100.485 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -1155.313808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.313808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.522319 (E_RNA) where: Base-Base interactions energy: -818.496 where: short stacking energy: -345.671 Base-Backbone interact. energy: -0.947 local terms energy: -337.079359 where: bonds (distance) C4'-P energy: -57.488 bonds (distance) P-C4' energy: -61.125 flat angles C4'-P-C4' energy: -72.017 flat angles P-C4'-P energy: -41.872 tors. eta vs tors. theta energy: -104.578 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -1148.353576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.353576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.335700 (E_RNA) where: Base-Base interactions energy: -800.955 where: short stacking energy: -333.784 Base-Backbone interact. energy: -0.673 local terms energy: -347.708331 where: bonds (distance) C4'-P energy: -61.681 bonds (distance) P-C4' energy: -59.669 flat angles C4'-P-C4' energy: -77.428 flat angles P-C4'-P energy: -52.785 tors. eta vs tors. theta energy: -96.145 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -1094.348887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.348887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.787559 (E_RNA) where: Base-Base interactions energy: -764.827 where: short stacking energy: -316.080 Base-Backbone interact. energy: 3.132 local terms energy: -333.093284 where: bonds (distance) C4'-P energy: -58.624 bonds (distance) P-C4' energy: -72.684 flat angles C4'-P-C4' energy: -69.858 flat angles P-C4'-P energy: -49.628 tors. eta vs tors. theta energy: -82.300 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -1066.294073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.294073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.254529 (E_RNA) where: Base-Base interactions energy: -745.614 where: short stacking energy: -316.806 Base-Backbone interact. energy: -0.430 local terms energy: -321.209674 where: bonds (distance) C4'-P energy: -55.527 bonds (distance) P-C4' energy: -57.665 flat angles C4'-P-C4' energy: -83.112 flat angles P-C4'-P energy: -49.724 tors. eta vs tors. theta energy: -75.181 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -981.767648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.767648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.705439 (E_RNA) where: Base-Base interactions energy: -675.376 where: short stacking energy: -275.536 Base-Backbone interact. energy: 0.618 local terms energy: -308.948056 where: bonds (distance) C4'-P energy: -55.684 bonds (distance) P-C4' energy: -60.053 flat angles C4'-P-C4' energy: -69.937 flat angles P-C4'-P energy: -35.962 tors. eta vs tors. theta energy: -87.313 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -1421.495821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.495821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.834663 (E_RNA) where: Base-Base interactions energy: -1010.044 where: short stacking energy: -437.173 Base-Backbone interact. energy: -0.031 local terms energy: -412.759814 where: bonds (distance) C4'-P energy: -66.266 bonds (distance) P-C4' energy: -60.809 flat angles C4'-P-C4' energy: -93.245 flat angles P-C4'-P energy: -61.816 tors. eta vs tors. theta energy: -130.623 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -1310.284095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.284095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.801472 (E_RNA) where: Base-Base interactions energy: -898.585 where: short stacking energy: -398.859 Base-Backbone interact. energy: -0.443 local terms energy: -411.774093 where: bonds (distance) C4'-P energy: -82.850 bonds (distance) P-C4' energy: -72.378 flat angles C4'-P-C4' energy: -85.363 flat angles P-C4'-P energy: -64.823 tors. eta vs tors. theta energy: -106.359 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -1235.848653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.848653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.201320 (E_RNA) where: Base-Base interactions energy: -847.510 where: short stacking energy: -361.951 Base-Backbone interact. energy: -0.029 local terms energy: -388.662426 where: bonds (distance) C4'-P energy: -70.965 bonds (distance) P-C4' energy: -74.817 flat angles C4'-P-C4' energy: -86.887 flat angles P-C4'-P energy: -53.402 tors. eta vs tors. theta energy: -102.591 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -1283.686994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.686994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.246605 (E_RNA) where: Base-Base interactions energy: -888.132 where: short stacking energy: -387.419 Base-Backbone interact. energy: -0.269 local terms energy: -395.845878 where: bonds (distance) C4'-P energy: -75.392 bonds (distance) P-C4' energy: -72.720 flat angles C4'-P-C4' energy: -79.925 flat angles P-C4'-P energy: -59.408 tors. eta vs tors. theta energy: -108.400 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -1166.296400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.296400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.860818 (E_RNA) where: Base-Base interactions energy: -812.767 where: short stacking energy: -338.099 Base-Backbone interact. energy: -1.317 local terms energy: -352.777208 where: bonds (distance) C4'-P energy: -54.290 bonds (distance) P-C4' energy: -72.040 flat angles C4'-P-C4' energy: -74.746 flat angles P-C4'-P energy: -56.402 tors. eta vs tors. theta energy: -95.299 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -1184.763687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.763687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.358178 (E_RNA) where: Base-Base interactions energy: -837.894 where: short stacking energy: -365.518 Base-Backbone interact. energy: -1.150 local terms energy: -346.314402 where: bonds (distance) C4'-P energy: -60.954 bonds (distance) P-C4' energy: -59.644 flat angles C4'-P-C4' energy: -69.391 flat angles P-C4'-P energy: -53.994 tors. eta vs tors. theta energy: -102.331 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -1119.516229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.516229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.770311 (E_RNA) where: Base-Base interactions energy: -782.999 where: short stacking energy: -322.025 Base-Backbone interact. energy: -0.933 local terms energy: -336.837889 where: bonds (distance) C4'-P energy: -60.678 bonds (distance) P-C4' energy: -67.315 flat angles C4'-P-C4' energy: -73.954 flat angles P-C4'-P energy: -51.564 tors. eta vs tors. theta energy: -83.328 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -1071.151295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.151295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.205353 (E_RNA) where: Base-Base interactions energy: -748.073 where: short stacking energy: -324.666 Base-Backbone interact. energy: 4.845 local terms energy: -328.977115 where: bonds (distance) C4'-P energy: -61.291 bonds (distance) P-C4' energy: -63.266 flat angles C4'-P-C4' energy: -75.919 flat angles P-C4'-P energy: -46.050 tors. eta vs tors. theta energy: -82.451 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -1030.318565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.318565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.206043 (E_RNA) where: Base-Base interactions energy: -720.692 where: short stacking energy: -296.514 Base-Backbone interact. energy: 5.221 local terms energy: -315.735036 where: bonds (distance) C4'-P energy: -61.441 bonds (distance) P-C4' energy: -73.154 flat angles C4'-P-C4' energy: -64.240 flat angles P-C4'-P energy: -40.345 tors. eta vs tors. theta energy: -76.556 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -983.179021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.179021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.751658 (E_RNA) where: Base-Base interactions energy: -698.755 where: short stacking energy: -294.591 Base-Backbone interact. energy: 1.802 local terms energy: -290.798849 where: bonds (distance) C4'-P energy: -46.665 bonds (distance) P-C4' energy: -51.241 flat angles C4'-P-C4' energy: -72.244 flat angles P-C4'-P energy: -46.638 tors. eta vs tors. theta energy: -74.010 Dist. restrs. and SS energy: 4.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -1433.736884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.736884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.388625 (E_RNA) where: Base-Base interactions energy: -1002.318 where: short stacking energy: -435.281 Base-Backbone interact. energy: 0.518 local terms energy: -432.588381 where: bonds (distance) C4'-P energy: -72.857 bonds (distance) P-C4' energy: -84.153 flat angles C4'-P-C4' energy: -86.889 flat angles P-C4'-P energy: -56.488 tors. eta vs tors. theta energy: -132.201 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -1288.519981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.519981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.981644 (E_RNA) where: Base-Base interactions energy: -906.156 where: short stacking energy: -401.391 Base-Backbone interact. energy: -2.869 local terms energy: -379.956557 where: bonds (distance) C4'-P energy: -67.422 bonds (distance) P-C4' energy: -69.943 flat angles C4'-P-C4' energy: -77.097 flat angles P-C4'-P energy: -54.521 tors. eta vs tors. theta energy: -110.974 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -1272.775757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.775757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.088064 (E_RNA) where: Base-Base interactions energy: -864.287 where: short stacking energy: -374.789 Base-Backbone interact. energy: -0.716 local terms energy: -408.085993 where: bonds (distance) C4'-P energy: -73.681 bonds (distance) P-C4' energy: -79.514 flat angles C4'-P-C4' energy: -81.478 flat angles P-C4'-P energy: -64.489 tors. eta vs tors. theta energy: -108.924 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -1239.430178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.430178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.244135 (E_RNA) where: Base-Base interactions energy: -872.986 where: short stacking energy: -376.630 Base-Backbone interact. energy: -0.226 local terms energy: -367.032711 where: bonds (distance) C4'-P energy: -70.516 bonds (distance) P-C4' energy: -64.001 flat angles C4'-P-C4' energy: -79.741 flat angles P-C4'-P energy: -54.019 tors. eta vs tors. theta energy: -98.756 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -1133.094477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.094477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.917608 (E_RNA) where: Base-Base interactions energy: -779.989 where: short stacking energy: -335.624 Base-Backbone interact. energy: 1.980 local terms energy: -355.908343 where: bonds (distance) C4'-P energy: -64.833 bonds (distance) P-C4' energy: -67.620 flat angles C4'-P-C4' energy: -80.908 flat angles P-C4'-P energy: -56.589 tors. eta vs tors. theta energy: -85.958 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -1143.268816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.268816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.796160 (E_RNA) where: Base-Base interactions energy: -808.604 where: short stacking energy: -341.721 Base-Backbone interact. energy: -1.991 local terms energy: -334.201473 where: bonds (distance) C4'-P energy: -50.955 bonds (distance) P-C4' energy: -67.886 flat angles C4'-P-C4' energy: -75.466 flat angles P-C4'-P energy: -49.525 tors. eta vs tors. theta energy: -90.370 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -1131.068432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.068432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.438479 (E_RNA) where: Base-Base interactions energy: -774.284 where: short stacking energy: -346.123 Base-Backbone interact. energy: 2.328 local terms energy: -360.482824 where: bonds (distance) C4'-P energy: -70.014 bonds (distance) P-C4' energy: -73.788 flat angles C4'-P-C4' energy: -71.057 flat angles P-C4'-P energy: -48.705 tors. eta vs tors. theta energy: -96.919 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -1051.508848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.508848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.699904 (E_RNA) where: Base-Base interactions energy: -713.358 where: short stacking energy: -289.166 Base-Backbone interact. energy: 0.331 local terms energy: -339.672866 where: bonds (distance) C4'-P energy: -74.324 bonds (distance) P-C4' energy: -61.067 flat angles C4'-P-C4' energy: -80.766 flat angles P-C4'-P energy: -46.380 tors. eta vs tors. theta energy: -77.135 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -1020.922207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.922207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.795510 (E_RNA) where: Base-Base interactions energy: -728.721 where: short stacking energy: -309.887 Base-Backbone interact. energy: 2.017 local terms energy: -296.091729 where: bonds (distance) C4'-P energy: -60.488 bonds (distance) P-C4' energy: -48.382 flat angles C4'-P-C4' energy: -67.941 flat angles P-C4'-P energy: -50.356 tors. eta vs tors. theta energy: -68.925 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -989.132369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.132369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.669038 (E_RNA) where: Base-Base interactions energy: -693.187 where: short stacking energy: -278.842 Base-Backbone interact. energy: -0.192 local terms energy: -297.289711 where: bonds (distance) C4'-P energy: -55.960 bonds (distance) P-C4' energy: -64.479 flat angles C4'-P-C4' energy: -62.532 flat angles P-C4'-P energy: -35.614 tors. eta vs tors. theta energy: -78.704 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1408.109617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.109617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.167914 (E_RNA) where: Base-Base interactions energy: -974.930 where: short stacking energy: -428.827 Base-Backbone interact. energy: -0.068 local terms energy: -434.169740 where: bonds (distance) C4'-P energy: -78.787 bonds (distance) P-C4' energy: -75.142 flat angles C4'-P-C4' energy: -85.448 flat angles P-C4'-P energy: -69.106 tors. eta vs tors. theta energy: -125.687 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -1278.161660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.161660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.294150 (E_RNA) where: Base-Base interactions energy: -867.892 where: short stacking energy: -381.580 Base-Backbone interact. energy: -1.595 local terms energy: -409.807259 where: bonds (distance) C4'-P energy: -75.495 bonds (distance) P-C4' energy: -77.071 flat angles C4'-P-C4' energy: -84.739 flat angles P-C4'-P energy: -56.576 tors. eta vs tors. theta energy: -115.927 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -1285.194634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.194634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.893941 (E_RNA) where: Base-Base interactions energy: -898.345 where: short stacking energy: -393.918 Base-Backbone interact. energy: -1.683 local terms energy: -385.866568 where: bonds (distance) C4'-P energy: -66.149 bonds (distance) P-C4' energy: -68.837 flat angles C4'-P-C4' energy: -80.725 flat angles P-C4'-P energy: -53.395 tors. eta vs tors. theta energy: -116.761 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -1277.587084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.587084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.326974 (E_RNA) where: Base-Base interactions energy: -877.597 where: short stacking energy: -392.651 Base-Backbone interact. energy: -1.379 local terms energy: -400.351850 where: bonds (distance) C4'-P energy: -79.117 bonds (distance) P-C4' energy: -70.630 flat angles C4'-P-C4' energy: -77.745 flat angles P-C4'-P energy: -58.703 tors. eta vs tors. theta energy: -114.157 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -1179.599057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.599057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.212902 (E_RNA) where: Base-Base interactions energy: -821.586 where: short stacking energy: -349.774 Base-Backbone interact. energy: -1.564 local terms energy: -357.062921 where: bonds (distance) C4'-P energy: -63.038 bonds (distance) P-C4' energy: -68.701 flat angles C4'-P-C4' energy: -83.548 flat angles P-C4'-P energy: -44.132 tors. eta vs tors. theta energy: -97.643 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -1132.650738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.650738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.350788 (E_RNA) where: Base-Base interactions energy: -781.867 where: short stacking energy: -320.335 Base-Backbone interact. energy: -1.135 local terms energy: -350.348444 where: bonds (distance) C4'-P energy: -63.746 bonds (distance) P-C4' energy: -69.622 flat angles C4'-P-C4' energy: -75.287 flat angles P-C4'-P energy: -54.951 tors. eta vs tors. theta energy: -86.742 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -1122.308927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.308927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.905500 (E_RNA) where: Base-Base interactions energy: -773.448 where: short stacking energy: -333.230 Base-Backbone interact. energy: 0.608 local terms energy: -350.065566 where: bonds (distance) C4'-P energy: -57.434 bonds (distance) P-C4' energy: -66.537 flat angles C4'-P-C4' energy: -80.911 flat angles P-C4'-P energy: -54.274 tors. eta vs tors. theta energy: -90.909 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -1061.392227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.392227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.739134 (E_RNA) where: Base-Base interactions energy: -729.346 where: short stacking energy: -294.155 Base-Backbone interact. energy: -0.795 local terms energy: -332.597674 where: bonds (distance) C4'-P energy: -66.495 bonds (distance) P-C4' energy: -61.299 flat angles C4'-P-C4' energy: -73.889 flat angles P-C4'-P energy: -53.015 tors. eta vs tors. theta energy: -77.900 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -1076.335510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.335510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.795325 (E_RNA) where: Base-Base interactions energy: -752.869 where: short stacking energy: -320.556 Base-Backbone interact. energy: -1.385 local terms energy: -322.541269 where: bonds (distance) C4'-P energy: -56.274 bonds (distance) P-C4' energy: -62.168 flat angles C4'-P-C4' energy: -79.588 flat angles P-C4'-P energy: -44.605 tors. eta vs tors. theta energy: -79.906 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -976.761941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.761941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.294082 (E_RNA) where: Base-Base interactions energy: -689.279 where: short stacking energy: -302.941 Base-Backbone interact. energy: 0.676 local terms energy: -296.691169 where: bonds (distance) C4'-P energy: -65.348 bonds (distance) P-C4' energy: -49.584 flat angles C4'-P-C4' energy: -68.924 flat angles P-C4'-P energy: -40.832 tors. eta vs tors. theta energy: -72.004 Dist. restrs. and SS energy: 8.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1418.551140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.551140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.798926 (E_RNA) where: Base-Base interactions energy: -999.411 where: short stacking energy: -423.963 Base-Backbone interact. energy: -1.525 local terms energy: -420.862729 where: bonds (distance) C4'-P energy: -80.272 bonds (distance) P-C4' energy: -66.026 flat angles C4'-P-C4' energy: -85.431 flat angles P-C4'-P energy: -57.566 tors. eta vs tors. theta energy: -131.567 Dist. restrs. and SS energy: 3.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -1288.661442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.661442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.392910 (E_RNA) where: Base-Base interactions energy: -894.467 where: short stacking energy: -404.836 Base-Backbone interact. energy: 0.110 local terms energy: -395.035714 where: bonds (distance) C4'-P energy: -74.099 bonds (distance) P-C4' energy: -71.930 flat angles C4'-P-C4' energy: -79.903 flat angles P-C4'-P energy: -64.325 tors. eta vs tors. theta energy: -104.778 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -1251.530728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.530728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.877255 (E_RNA) where: Base-Base interactions energy: -875.520 where: short stacking energy: -378.211 Base-Backbone interact. energy: -1.366 local terms energy: -375.991166 where: bonds (distance) C4'-P energy: -72.738 bonds (distance) P-C4' energy: -67.381 flat angles C4'-P-C4' energy: -75.187 flat angles P-C4'-P energy: -53.010 tors. eta vs tors. theta energy: -107.676 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -1268.687580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.687580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.526547 (E_RNA) where: Base-Base interactions energy: -894.072 where: short stacking energy: -391.359 Base-Backbone interact. energy: -0.664 local terms energy: -374.790268 where: bonds (distance) C4'-P energy: -63.454 bonds (distance) P-C4' energy: -64.612 flat angles C4'-P-C4' energy: -80.674 flat angles P-C4'-P energy: -53.878 tors. eta vs tors. theta energy: -112.173 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -1143.954212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.954212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.555551 (E_RNA) where: Base-Base interactions energy: -798.911 where: short stacking energy: -345.489 Base-Backbone interact. energy: 1.114 local terms energy: -346.758696 where: bonds (distance) C4'-P energy: -62.799 bonds (distance) P-C4' energy: -63.154 flat angles C4'-P-C4' energy: -71.451 flat angles P-C4'-P energy: -56.305 tors. eta vs tors. theta energy: -93.049 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -1163.158535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.158535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.510194 (E_RNA) where: Base-Base interactions energy: -802.212 where: short stacking energy: -341.405 Base-Backbone interact. energy: -0.255 local terms energy: -362.043693 where: bonds (distance) C4'-P energy: -59.798 bonds (distance) P-C4' energy: -74.682 flat angles C4'-P-C4' energy: -70.305 flat angles P-C4'-P energy: -52.175 tors. eta vs tors. theta energy: -105.084 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -1124.130081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.130081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.471673 (E_RNA) where: Base-Base interactions energy: -803.562 where: short stacking energy: -345.920 Base-Backbone interact. energy: 0.358 local terms energy: -321.266993 where: bonds (distance) C4'-P energy: -56.456 bonds (distance) P-C4' energy: -59.755 flat angles C4'-P-C4' energy: -62.978 flat angles P-C4'-P energy: -46.178 tors. eta vs tors. theta energy: -95.899 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -1050.001907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.001907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.137040 (E_RNA) where: Base-Base interactions energy: -750.956 where: short stacking energy: -308.700 Base-Backbone interact. energy: 1.739 local terms energy: -301.920062 where: bonds (distance) C4'-P energy: -43.894 bonds (distance) P-C4' energy: -60.817 flat angles C4'-P-C4' energy: -80.001 flat angles P-C4'-P energy: -45.074 tors. eta vs tors. theta energy: -72.133 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -1068.641123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.641123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.326481 (E_RNA) where: Base-Base interactions energy: -741.795 where: short stacking energy: -309.991 Base-Backbone interact. energy: -0.614 local terms energy: -326.917270 where: bonds (distance) C4'-P energy: -59.683 bonds (distance) P-C4' energy: -59.609 flat angles C4'-P-C4' energy: -68.892 flat angles P-C4'-P energy: -51.801 tors. eta vs tors. theta energy: -86.932 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -998.868343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.868343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.713320 (E_RNA) where: Base-Base interactions energy: -712.500 where: short stacking energy: -301.639 Base-Backbone interact. energy: 0.653 local terms energy: -287.866018 where: bonds (distance) C4'-P energy: -60.008 bonds (distance) P-C4' energy: -48.058 flat angles C4'-P-C4' energy: -66.567 flat angles P-C4'-P energy: -34.735 tors. eta vs tors. theta energy: -78.498 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1400.262582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.262582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.286785 (E_RNA) where: Base-Base interactions energy: -964.896 where: short stacking energy: -417.704 Base-Backbone interact. energy: 0.893 local terms energy: -438.284117 where: bonds (distance) C4'-P energy: -82.418 bonds (distance) P-C4' energy: -81.735 flat angles C4'-P-C4' energy: -83.307 flat angles P-C4'-P energy: -59.735 tors. eta vs tors. theta energy: -131.088 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -1296.490072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.490072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.155847 (E_RNA) where: Base-Base interactions energy: -885.246 where: short stacking energy: -401.322 Base-Backbone interact. energy: -1.017 local terms energy: -410.892471 where: bonds (distance) C4'-P energy: -74.316 bonds (distance) P-C4' energy: -76.260 flat angles C4'-P-C4' energy: -84.475 flat angles P-C4'-P energy: -57.063 tors. eta vs tors. theta energy: -118.779 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -1287.224366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.224366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.997410 (E_RNA) where: Base-Base interactions energy: -887.307 where: short stacking energy: -402.723 Base-Backbone interact. energy: 1.050 local terms energy: -401.740768 where: bonds (distance) C4'-P energy: -72.626 bonds (distance) P-C4' energy: -65.140 flat angles C4'-P-C4' energy: -84.300 flat angles P-C4'-P energy: -56.290 tors. eta vs tors. theta energy: -123.384 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -1263.240768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.240768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.624507 (E_RNA) where: Base-Base interactions energy: -872.876 where: short stacking energy: -389.045 Base-Backbone interact. energy: -1.053 local terms energy: -389.694940 where: bonds (distance) C4'-P energy: -68.568 bonds (distance) P-C4' energy: -64.023 flat angles C4'-P-C4' energy: -79.780 flat angles P-C4'-P energy: -57.213 tors. eta vs tors. theta energy: -120.111 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -1143.958365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.958365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.509481 (E_RNA) where: Base-Base interactions energy: -779.194 where: short stacking energy: -327.380 Base-Backbone interact. energy: -1.071 local terms energy: -364.244584 where: bonds (distance) C4'-P energy: -62.517 bonds (distance) P-C4' energy: -74.529 flat angles C4'-P-C4' energy: -84.568 flat angles P-C4'-P energy: -46.784 tors. eta vs tors. theta energy: -95.847 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -1125.872793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.872793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.546987 (E_RNA) where: Base-Base interactions energy: -755.232 where: short stacking energy: -315.043 Base-Backbone interact. energy: -1.793 local terms energy: -369.522289 where: bonds (distance) C4'-P energy: -68.178 bonds (distance) P-C4' energy: -74.083 flat angles C4'-P-C4' energy: -81.240 flat angles P-C4'-P energy: -49.272 tors. eta vs tors. theta energy: -96.749 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -1120.039386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.039386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.564911 (E_RNA) where: Base-Base interactions energy: -767.219 where: short stacking energy: -330.479 Base-Backbone interact. energy: 0.472 local terms energy: -353.817601 where: bonds (distance) C4'-P energy: -63.907 bonds (distance) P-C4' energy: -71.589 flat angles C4'-P-C4' energy: -78.156 flat angles P-C4'-P energy: -54.709 tors. eta vs tors. theta energy: -85.457 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -1074.209860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.209860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.400268 (E_RNA) where: Base-Base interactions energy: -744.153 where: short stacking energy: -310.728 Base-Backbone interact. energy: -1.398 local terms energy: -329.849311 where: bonds (distance) C4'-P energy: -74.307 bonds (distance) P-C4' energy: -66.252 flat angles C4'-P-C4' energy: -67.212 flat angles P-C4'-P energy: -41.609 tors. eta vs tors. theta energy: -80.470 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -998.865599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.865599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.609601 (E_RNA) where: Base-Base interactions energy: -698.632 where: short stacking energy: -279.470 Base-Backbone interact. energy: -1.615 local terms energy: -299.362276 where: bonds (distance) C4'-P energy: -54.494 bonds (distance) P-C4' energy: -54.656 flat angles C4'-P-C4' energy: -60.958 flat angles P-C4'-P energy: -52.557 tors. eta vs tors. theta energy: -76.697 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -993.837803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.837803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.577255 (E_RNA) where: Base-Base interactions energy: -692.310 where: short stacking energy: -295.451 Base-Backbone interact. energy: 0.286 local terms energy: -302.553208 where: bonds (distance) C4'-P energy: -59.755 bonds (distance) P-C4' energy: -62.892 flat angles C4'-P-C4' energy: -66.296 flat angles P-C4'-P energy: -36.309 tors. eta vs tors. theta energy: -77.301 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1411.757530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.757530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.080709 (E_RNA) where: Base-Base interactions energy: -987.496 where: short stacking energy: -429.985 Base-Backbone interact. energy: 0.122 local terms energy: -425.706660 where: bonds (distance) C4'-P energy: -80.353 bonds (distance) P-C4' energy: -75.950 flat angles C4'-P-C4' energy: -87.127 flat angles P-C4'-P energy: -54.773 tors. eta vs tors. theta energy: -127.505 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -1315.281951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.281951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.745628 (E_RNA) where: Base-Base interactions energy: -883.551 where: short stacking energy: -395.565 Base-Backbone interact. energy: -0.709 local terms energy: -431.485954 where: bonds (distance) C4'-P energy: -77.660 bonds (distance) P-C4' energy: -75.012 flat angles C4'-P-C4' energy: -91.063 flat angles P-C4'-P energy: -68.660 tors. eta vs tors. theta energy: -119.091 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -1288.643823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.643823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.563449 (E_RNA) where: Base-Base interactions energy: -902.556 where: short stacking energy: -402.166 Base-Backbone interact. energy: 0.736 local terms energy: -387.742807 where: bonds (distance) C4'-P energy: -62.002 bonds (distance) P-C4' energy: -73.281 flat angles C4'-P-C4' energy: -79.558 flat angles P-C4'-P energy: -59.092 tors. eta vs tors. theta energy: -113.810 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -1291.290495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.290495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.503109 (E_RNA) where: Base-Base interactions energy: -874.962 where: short stacking energy: -377.300 Base-Backbone interact. energy: -0.733 local terms energy: -415.807562 where: bonds (distance) C4'-P energy: -75.224 bonds (distance) P-C4' energy: -85.290 flat angles C4'-P-C4' energy: -78.896 flat angles P-C4'-P energy: -62.637 tors. eta vs tors. theta energy: -113.761 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -1160.801227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.801227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.632303 (E_RNA) where: Base-Base interactions energy: -789.624 where: short stacking energy: -329.531 Base-Backbone interact. energy: -1.269 local terms energy: -370.739055 where: bonds (distance) C4'-P energy: -68.407 bonds (distance) P-C4' energy: -77.824 flat angles C4'-P-C4' energy: -74.619 flat angles P-C4'-P energy: -56.237 tors. eta vs tors. theta energy: -93.651 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -1130.420822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.420822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.815067 (E_RNA) where: Base-Base interactions energy: -781.725 where: short stacking energy: -331.825 Base-Backbone interact. energy: -1.224 local terms energy: -348.866114 where: bonds (distance) C4'-P energy: -70.034 bonds (distance) P-C4' energy: -70.987 flat angles C4'-P-C4' energy: -72.722 flat angles P-C4'-P energy: -52.445 tors. eta vs tors. theta energy: -82.678 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -1119.954954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.954954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.943918 (E_RNA) where: Base-Base interactions energy: -788.980 where: short stacking energy: -341.511 Base-Backbone interact. energy: -1.018 local terms energy: -330.945888 where: bonds (distance) C4'-P energy: -57.556 bonds (distance) P-C4' energy: -58.689 flat angles C4'-P-C4' energy: -76.619 flat angles P-C4'-P energy: -51.346 tors. eta vs tors. theta energy: -86.736 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -1055.443248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.443248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.980237 (E_RNA) where: Base-Base interactions energy: -729.239 where: short stacking energy: -301.526 Base-Backbone interact. energy: 0.949 local terms energy: -328.689959 where: bonds (distance) C4'-P energy: -51.484 bonds (distance) P-C4' energy: -69.065 flat angles C4'-P-C4' energy: -73.855 flat angles P-C4'-P energy: -41.121 tors. eta vs tors. theta energy: -93.164 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -1042.912325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.912325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.242590 (E_RNA) where: Base-Base interactions energy: -707.938 where: short stacking energy: -294.005 Base-Backbone interact. energy: -0.539 local terms energy: -335.765356 where: bonds (distance) C4'-P energy: -54.368 bonds (distance) P-C4' energy: -68.199 flat angles C4'-P-C4' energy: -82.215 flat angles P-C4'-P energy: -44.570 tors. eta vs tors. theta energy: -86.413 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -974.136627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.136627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.109082 (E_RNA) where: Base-Base interactions energy: -680.890 where: short stacking energy: -281.588 Base-Backbone interact. energy: -1.191 local terms energy: -294.027402 where: bonds (distance) C4'-P energy: -55.712 bonds (distance) P-C4' energy: -59.283 flat angles C4'-P-C4' energy: -65.574 flat angles P-C4'-P energy: -40.737 tors. eta vs tors. theta energy: -72.721 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1426.174389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.174389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.303957 (E_RNA) where: Base-Base interactions energy: -989.950 where: short stacking energy: -434.252 Base-Backbone interact. energy: -1.115 local terms energy: -436.238259 where: bonds (distance) C4'-P energy: -72.180 bonds (distance) P-C4' energy: -80.636 flat angles C4'-P-C4' energy: -91.103 flat angles P-C4'-P energy: -59.509 tors. eta vs tors. theta energy: -132.810 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -1291.857502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.857502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.389654 (E_RNA) where: Base-Base interactions energy: -884.929 where: short stacking energy: -387.407 Base-Backbone interact. energy: -1.535 local terms energy: -406.926180 where: bonds (distance) C4'-P energy: -71.648 bonds (distance) P-C4' energy: -73.186 flat angles C4'-P-C4' energy: -83.404 flat angles P-C4'-P energy: -55.751 tors. eta vs tors. theta energy: -122.937 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -1274.940695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.940695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.976769 (E_RNA) where: Base-Base interactions energy: -870.460 where: short stacking energy: -400.851 Base-Backbone interact. energy: -0.044 local terms energy: -405.472004 where: bonds (distance) C4'-P energy: -70.999 bonds (distance) P-C4' energy: -79.932 flat angles C4'-P-C4' energy: -82.833 flat angles P-C4'-P energy: -55.145 tors. eta vs tors. theta energy: -116.562 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -1238.925291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.925291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.567232 (E_RNA) where: Base-Base interactions energy: -850.314 where: short stacking energy: -373.844 Base-Backbone interact. energy: -0.559 local terms energy: -388.693434 where: bonds (distance) C4'-P energy: -64.957 bonds (distance) P-C4' energy: -71.579 flat angles C4'-P-C4' energy: -79.885 flat angles P-C4'-P energy: -59.369 tors. eta vs tors. theta energy: -112.902 Dist. restrs. and SS energy: 0.642 (S_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: 378 Temperature: 1.100000 Total energy: -1192.358475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.358475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.870481 (E_RNA) where: Base-Base interactions energy: -815.480 where: short stacking energy: -362.688 Base-Backbone interact. energy: -0.863 local terms energy: -376.527564 where: bonds (distance) C4'-P energy: -65.356 bonds (distance) P-C4' energy: -70.899 flat angles C4'-P-C4' energy: -81.486 flat angles P-C4'-P energy: -52.394 tors. eta vs tors. theta energy: -106.393 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -1137.590301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.590301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.751682 (E_RNA) where: Base-Base interactions energy: -785.403 where: short stacking energy: -344.482 Base-Backbone interact. energy: -0.415 local terms energy: -352.934107 where: bonds (distance) C4'-P energy: -69.353 bonds (distance) P-C4' energy: -65.502 flat angles C4'-P-C4' energy: -72.514 flat angles P-C4'-P energy: -43.611 tors. eta vs tors. theta energy: -101.954 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -1146.848119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.848119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.496639 (E_RNA) where: Base-Base interactions energy: -786.019 where: short stacking energy: -347.145 Base-Backbone interact. energy: -0.245 local terms energy: -361.233173 where: bonds (distance) C4'-P energy: -61.496 bonds (distance) P-C4' energy: -58.741 flat angles C4'-P-C4' energy: -86.425 flat angles P-C4'-P energy: -54.063 tors. eta vs tors. theta energy: -100.509 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -1083.107949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.107949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.591312 (E_RNA) where: Base-Base interactions energy: -761.918 where: short stacking energy: -313.508 Base-Backbone interact. energy: -1.024 local terms energy: -320.648545 where: bonds (distance) C4'-P energy: -66.774 bonds (distance) P-C4' energy: -50.841 flat angles C4'-P-C4' energy: -77.680 flat angles P-C4'-P energy: -42.793 tors. eta vs tors. theta energy: -82.560 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -1043.382529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.382529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.596977 (E_RNA) where: Base-Base interactions energy: -736.901 where: short stacking energy: -296.715 Base-Backbone interact. energy: 1.575 local terms energy: -309.271269 where: bonds (distance) C4'-P energy: -62.936 bonds (distance) P-C4' energy: -61.848 flat angles C4'-P-C4' energy: -61.632 flat angles P-C4'-P energy: -35.458 tors. eta vs tors. theta energy: -87.398 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -973.911605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.911605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.517241 (E_RNA) where: Base-Base interactions energy: -688.139 where: short stacking energy: -272.757 Base-Backbone interact. energy: -0.746 local terms energy: -289.632442 where: bonds (distance) C4'-P energy: -49.423 bonds (distance) P-C4' energy: -73.157 flat angles C4'-P-C4' energy: -59.571 flat angles P-C4'-P energy: -38.996 tors. eta vs tors. theta energy: -68.485 Dist. restrs. and SS energy: 4.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -1430.416341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.416341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.576210 (E_RNA) where: Base-Base interactions energy: -984.299 where: short stacking energy: -425.691 Base-Backbone interact. energy: -0.715 local terms energy: -446.562858 where: bonds (distance) C4'-P energy: -76.347 bonds (distance) P-C4' energy: -80.938 flat angles C4'-P-C4' energy: -95.653 flat angles P-C4'-P energy: -58.230 tors. eta vs tors. theta energy: -135.395 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -1318.435271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.435271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.015399 (E_RNA) where: Base-Base interactions energy: -889.728 where: short stacking energy: -397.810 Base-Backbone interact. energy: -5.522 local terms energy: -423.765726 where: bonds (distance) C4'-P energy: -77.869 bonds (distance) P-C4' energy: -81.106 flat angles C4'-P-C4' energy: -83.196 flat angles P-C4'-P energy: -60.110 tors. eta vs tors. theta energy: -121.485 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -1281.361915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.361915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.913117 (E_RNA) where: Base-Base interactions energy: -900.007 where: short stacking energy: -398.850 Base-Backbone interact. energy: -0.422 local terms energy: -381.484226 where: bonds (distance) C4'-P energy: -68.583 bonds (distance) P-C4' energy: -68.444 flat angles C4'-P-C4' energy: -79.411 flat angles P-C4'-P energy: -45.002 tors. eta vs tors. theta energy: -120.044 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -1213.229621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.229621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.941178 (E_RNA) where: Base-Base interactions energy: -830.956 where: short stacking energy: -368.017 Base-Backbone interact. energy: -1.451 local terms energy: -382.534404 where: bonds (distance) C4'-P energy: -62.947 bonds (distance) P-C4' energy: -76.935 flat angles C4'-P-C4' energy: -76.830 flat angles P-C4'-P energy: -54.895 tors. eta vs tors. theta energy: -110.927 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -1231.362243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.362243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.762305 (E_RNA) where: Base-Base interactions energy: -838.278 where: short stacking energy: -365.397 Base-Backbone interact. energy: -0.087 local terms energy: -394.396617 where: bonds (distance) C4'-P energy: -70.417 bonds (distance) P-C4' energy: -75.919 flat angles C4'-P-C4' energy: -75.309 flat angles P-C4'-P energy: -56.214 tors. eta vs tors. theta energy: -116.537 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -1175.188907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.188907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.568807 (E_RNA) where: Base-Base interactions energy: -808.675 where: short stacking energy: -351.729 Base-Backbone interact. energy: -0.941 local terms energy: -365.952280 where: bonds (distance) C4'-P energy: -62.346 bonds (distance) P-C4' energy: -74.741 flat angles C4'-P-C4' energy: -76.745 flat angles P-C4'-P energy: -56.240 tors. eta vs tors. theta energy: -95.880 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -1114.872595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.872595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.833094 (E_RNA) where: Base-Base interactions energy: -788.745 where: short stacking energy: -356.676 Base-Backbone interact. energy: -0.362 local terms energy: -326.726120 where: bonds (distance) C4'-P energy: -47.884 bonds (distance) P-C4' energy: -56.876 flat angles C4'-P-C4' energy: -78.094 flat angles P-C4'-P energy: -48.996 tors. eta vs tors. theta energy: -94.877 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -1098.365444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.365444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.291164 (E_RNA) where: Base-Base interactions energy: -774.498 where: short stacking energy: -331.315 Base-Backbone interact. energy: 0.192 local terms energy: -324.985204 where: bonds (distance) C4'-P energy: -55.853 bonds (distance) P-C4' energy: -62.238 flat angles C4'-P-C4' energy: -60.672 flat angles P-C4'-P energy: -59.358 tors. eta vs tors. theta energy: -86.864 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -1058.157981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.157981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.457866 (E_RNA) where: Base-Base interactions energy: -732.044 where: short stacking energy: -306.808 Base-Backbone interact. energy: -1.215 local terms energy: -326.198808 where: bonds (distance) C4'-P energy: -60.663 bonds (distance) P-C4' energy: -67.705 flat angles C4'-P-C4' energy: -73.655 flat angles P-C4'-P energy: -45.896 tors. eta vs tors. theta energy: -78.280 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -982.053078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.053078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.058444 (E_RNA) where: Base-Base interactions energy: -690.522 where: short stacking energy: -277.681 Base-Backbone interact. energy: 1.242 local terms energy: -293.777768 where: bonds (distance) C4'-P energy: -47.097 bonds (distance) P-C4' energy: -57.524 flat angles C4'-P-C4' energy: -76.173 flat angles P-C4'-P energy: -43.615 tors. eta vs tors. theta energy: -69.368 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1439.951896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.951896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.356660 (E_RNA) where: Base-Base interactions energy: -999.243 where: short stacking energy: -439.679 Base-Backbone interact. energy: -0.106 local terms energy: -443.007707 where: bonds (distance) C4'-P energy: -72.286 bonds (distance) P-C4' energy: -84.668 flat angles C4'-P-C4' energy: -90.250 flat angles P-C4'-P energy: -63.387 tors. eta vs tors. theta energy: -132.418 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -1349.437099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.437099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.803637 (E_RNA) where: Base-Base interactions energy: -932.403 where: short stacking energy: -418.291 Base-Backbone interact. energy: -0.587 local terms energy: -416.813670 where: bonds (distance) C4'-P energy: -73.537 bonds (distance) P-C4' energy: -73.489 flat angles C4'-P-C4' energy: -82.138 flat angles P-C4'-P energy: -62.179 tors. eta vs tors. theta energy: -125.471 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -1287.087284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.087284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.041098 (E_RNA) where: Base-Base interactions energy: -889.951 where: short stacking energy: -405.836 Base-Backbone interact. energy: -0.385 local terms energy: -397.704927 where: bonds (distance) C4'-P energy: -77.645 bonds (distance) P-C4' energy: -64.764 flat angles C4'-P-C4' energy: -82.269 flat angles P-C4'-P energy: -54.214 tors. eta vs tors. theta energy: -118.812 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -1243.550729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.550729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.201584 (E_RNA) where: Base-Base interactions energy: -864.115 where: short stacking energy: -383.354 Base-Backbone interact. energy: -1.623 local terms energy: -378.463459 where: bonds (distance) C4'-P energy: -68.563 bonds (distance) P-C4' energy: -63.406 flat angles C4'-P-C4' energy: -76.474 flat angles P-C4'-P energy: -61.555 tors. eta vs tors. theta energy: -108.465 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -1203.843352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.843352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.372068 (E_RNA) where: Base-Base interactions energy: -811.662 where: short stacking energy: -342.662 Base-Backbone interact. energy: -4.020 local terms energy: -388.690212 where: bonds (distance) C4'-P energy: -76.647 bonds (distance) P-C4' energy: -71.119 flat angles C4'-P-C4' energy: -85.985 flat angles P-C4'-P energy: -47.674 tors. eta vs tors. theta energy: -107.265 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -1177.580945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.580945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.315764 (E_RNA) where: Base-Base interactions energy: -809.123 where: short stacking energy: -347.366 Base-Backbone interact. energy: -2.414 local terms energy: -366.778353 where: bonds (distance) C4'-P energy: -72.709 bonds (distance) P-C4' energy: -63.224 flat angles C4'-P-C4' energy: -86.829 flat angles P-C4'-P energy: -46.335 tors. eta vs tors. theta energy: -97.681 Dist. restrs. and SS energy: 0.735 (S_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: 380 Temperature: 1.200000 Total energy: -1132.118030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.118030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.440315 (E_RNA) where: Base-Base interactions energy: -784.535 where: short stacking energy: -335.180 Base-Backbone interact. energy: -1.393 local terms energy: -346.512593 where: bonds (distance) C4'-P energy: -55.440 bonds (distance) P-C4' energy: -60.714 flat angles C4'-P-C4' energy: -73.563 flat angles P-C4'-P energy: -60.144 tors. eta vs tors. theta energy: -96.652 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -1093.333776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.333776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.047439 (E_RNA) where: Base-Base interactions energy: -765.544 where: short stacking energy: -321.570 Base-Backbone interact. energy: 1.255 local terms energy: -330.759150 where: bonds (distance) C4'-P energy: -57.752 bonds (distance) P-C4' energy: -63.513 flat angles C4'-P-C4' energy: -74.122 flat angles P-C4'-P energy: -41.520 tors. eta vs tors. theta energy: -93.853 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -1060.946309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.946309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.548337 (E_RNA) where: Base-Base interactions energy: -758.204 where: short stacking energy: -306.865 Base-Backbone interact. energy: -1.804 local terms energy: -301.539922 where: bonds (distance) C4'-P energy: -59.802 bonds (distance) P-C4' energy: -50.636 flat angles C4'-P-C4' energy: -66.590 flat angles P-C4'-P energy: -49.209 tors. eta vs tors. theta energy: -75.303 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -986.855027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.855027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.345715 (E_RNA) where: Base-Base interactions energy: -682.943 where: short stacking energy: -294.822 Base-Backbone interact. energy: 0.432 local terms energy: -311.835065 where: bonds (distance) C4'-P energy: -61.407 bonds (distance) P-C4' energy: -60.555 flat angles C4'-P-C4' energy: -72.038 flat angles P-C4'-P energy: -39.175 tors. eta vs tors. theta energy: -78.660 Dist. restrs. and SS energy: 7.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1433.298619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.298619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.541898 (E_RNA) where: Base-Base interactions energy: -993.574 where: short stacking energy: -425.177 Base-Backbone interact. energy: 0.570 local terms energy: -441.537376 where: bonds (distance) C4'-P energy: -77.400 bonds (distance) P-C4' energy: -77.314 flat angles C4'-P-C4' energy: -91.477 flat angles P-C4'-P energy: -64.630 tors. eta vs tors. theta energy: -130.716 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -1342.443438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.443438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.563844 (E_RNA) where: Base-Base interactions energy: -910.820 where: short stacking energy: -429.059 Base-Backbone interact. energy: -1.709 local terms energy: -431.034577 where: bonds (distance) C4'-P energy: -70.412 bonds (distance) P-C4' energy: -74.438 flat angles C4'-P-C4' energy: -91.586 flat angles P-C4'-P energy: -63.383 tors. eta vs tors. theta energy: -131.216 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -1265.075736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.075736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.849111 (E_RNA) where: Base-Base interactions energy: -873.684 where: short stacking energy: -392.079 Base-Backbone interact. energy: -0.256 local terms energy: -392.909114 where: bonds (distance) C4'-P energy: -73.639 bonds (distance) P-C4' energy: -65.853 flat angles C4'-P-C4' energy: -85.425 flat angles P-C4'-P energy: -55.205 tors. eta vs tors. theta energy: -112.787 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -1224.606045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.606045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.474542 (E_RNA) where: Base-Base interactions energy: -846.994 where: short stacking energy: -359.475 Base-Backbone interact. energy: -1.872 local terms energy: -376.608162 where: bonds (distance) C4'-P energy: -72.653 bonds (distance) P-C4' energy: -70.212 flat angles C4'-P-C4' energy: -77.846 flat angles P-C4'-P energy: -56.629 tors. eta vs tors. theta energy: -99.268 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -1219.685969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.685969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.181789 (E_RNA) where: Base-Base interactions energy: -842.314 where: short stacking energy: -374.170 Base-Backbone interact. energy: -0.457 local terms energy: -377.410311 where: bonds (distance) C4'-P energy: -71.523 bonds (distance) P-C4' energy: -67.145 flat angles C4'-P-C4' energy: -77.928 flat angles P-C4'-P energy: -51.663 tors. eta vs tors. theta energy: -109.151 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -1183.478887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.478887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.706362 (E_RNA) where: Base-Base interactions energy: -824.503 where: short stacking energy: -359.241 Base-Backbone interact. energy: -1.663 local terms energy: -358.540039 where: bonds (distance) C4'-P energy: -65.589 bonds (distance) P-C4' energy: -68.579 flat angles C4'-P-C4' energy: -76.088 flat angles P-C4'-P energy: -46.078 tors. eta vs tors. theta energy: -102.205 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -1086.685985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.685985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.505860 (E_RNA) where: Base-Base interactions energy: -764.979 where: short stacking energy: -311.728 Base-Backbone interact. energy: -1.791 local terms energy: -320.735812 where: bonds (distance) C4'-P energy: -64.511 bonds (distance) P-C4' energy: -66.389 flat angles C4'-P-C4' energy: -73.119 flat angles P-C4'-P energy: -38.776 tors. eta vs tors. theta energy: -77.940 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -1064.695648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.695648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.329777 (E_RNA) where: Base-Base interactions energy: -727.973 where: short stacking energy: -306.510 Base-Backbone interact. energy: -0.564 local terms energy: -336.792819 where: bonds (distance) C4'-P energy: -58.773 bonds (distance) P-C4' energy: -74.426 flat angles C4'-P-C4' energy: -67.016 flat angles P-C4'-P energy: -52.083 tors. eta vs tors. theta energy: -84.494 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -1042.360170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.360170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.680335 (E_RNA) where: Base-Base interactions energy: -729.361 where: short stacking energy: -304.454 Base-Backbone interact. energy: -1.719 local terms energy: -312.600813 where: bonds (distance) C4'-P energy: -69.747 bonds (distance) P-C4' energy: -62.716 flat angles C4'-P-C4' energy: -71.678 flat angles P-C4'-P energy: -32.959 tors. eta vs tors. theta energy: -75.501 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -986.536763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.536763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.782809 (E_RNA) where: Base-Base interactions energy: -670.618 where: short stacking energy: -265.260 Base-Backbone interact. energy: -1.519 local terms energy: -316.645978 where: bonds (distance) C4'-P energy: -65.733 bonds (distance) P-C4' energy: -59.101 flat angles C4'-P-C4' energy: -78.225 flat angles P-C4'-P energy: -43.145 tors. eta vs tors. theta energy: -70.442 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1426.896171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.896171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.910192 (E_RNA) where: Base-Base interactions energy: -991.030 where: short stacking energy: -443.731 Base-Backbone interact. energy: -1.480 local terms energy: -435.399964 where: bonds (distance) C4'-P energy: -68.945 bonds (distance) P-C4' energy: -76.550 flat angles C4'-P-C4' energy: -88.437 flat angles P-C4'-P energy: -64.121 tors. eta vs tors. theta energy: -137.347 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -1323.035928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.035928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.368679 (E_RNA) where: Base-Base interactions energy: -924.576 where: short stacking energy: -408.971 Base-Backbone interact. energy: -0.570 local terms energy: -398.222748 where: bonds (distance) C4'-P energy: -70.848 bonds (distance) P-C4' energy: -77.362 flat angles C4'-P-C4' energy: -79.001 flat angles P-C4'-P energy: -51.782 tors. eta vs tors. theta energy: -119.230 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -1263.265303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.265303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.505516 (E_RNA) where: Base-Base interactions energy: -866.547 where: short stacking energy: -379.318 Base-Backbone interact. energy: -2.101 local terms energy: -395.857399 where: bonds (distance) C4'-P energy: -67.341 bonds (distance) P-C4' energy: -71.223 flat angles C4'-P-C4' energy: -92.735 flat angles P-C4'-P energy: -53.640 tors. eta vs tors. theta energy: -110.919 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -1239.587534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.587534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.498931 (E_RNA) where: Base-Base interactions energy: -841.387 where: short stacking energy: -367.059 Base-Backbone interact. energy: -1.041 local terms energy: -398.070499 where: bonds (distance) C4'-P energy: -80.861 bonds (distance) P-C4' energy: -55.349 flat angles C4'-P-C4' energy: -91.571 flat angles P-C4'-P energy: -60.194 tors. eta vs tors. theta energy: -110.095 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -1185.403893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.403893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.728629 (E_RNA) where: Base-Base interactions energy: -830.301 where: short stacking energy: -359.707 Base-Backbone interact. energy: -0.703 local terms energy: -354.725407 where: bonds (distance) C4'-P energy: -63.127 bonds (distance) P-C4' energy: -70.022 flat angles C4'-P-C4' energy: -71.041 flat angles P-C4'-P energy: -47.690 tors. eta vs tors. theta energy: -102.844 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -1133.271614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.271614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.928779 (E_RNA) where: Base-Base interactions energy: -810.860 where: short stacking energy: -349.256 Base-Backbone interact. energy: 3.860 local terms energy: -326.928561 where: bonds (distance) C4'-P energy: -59.012 bonds (distance) P-C4' energy: -64.718 flat angles C4'-P-C4' energy: -72.177 flat angles P-C4'-P energy: -40.130 tors. eta vs tors. theta energy: -90.891 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -1108.971056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.971056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.788038 (E_RNA) where: Base-Base interactions energy: -775.134 where: short stacking energy: -325.249 Base-Backbone interact. energy: 3.111 local terms energy: -337.765377 where: bonds (distance) C4'-P energy: -71.118 bonds (distance) P-C4' energy: -67.468 flat angles C4'-P-C4' energy: -68.008 flat angles P-C4'-P energy: -45.349 tors. eta vs tors. theta energy: -85.822 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -1093.833750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.833750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.199170 (E_RNA) where: Base-Base interactions energy: -773.323 where: short stacking energy: -318.044 Base-Backbone interact. energy: -0.709 local terms energy: -321.166635 where: bonds (distance) C4'-P energy: -59.872 bonds (distance) P-C4' energy: -52.162 flat angles C4'-P-C4' energy: -70.731 flat angles P-C4'-P energy: -50.729 tors. eta vs tors. theta energy: -87.673 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -1068.985150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.985150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.698388 (E_RNA) where: Base-Base interactions energy: -763.708 where: short stacking energy: -318.122 Base-Backbone interact. energy: 1.989 local terms energy: -308.979277 where: bonds (distance) C4'-P energy: -63.463 bonds (distance) P-C4' energy: -63.245 flat angles C4'-P-C4' energy: -52.165 flat angles P-C4'-P energy: -43.841 tors. eta vs tors. theta energy: -86.265 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -1021.277817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.277817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.581678 (E_RNA) where: Base-Base interactions energy: -707.543 where: short stacking energy: -291.516 Base-Backbone interact. energy: 0.173 local terms energy: -315.212345 where: bonds (distance) C4'-P energy: -51.707 bonds (distance) P-C4' energy: -62.236 flat angles C4'-P-C4' energy: -73.563 flat angles P-C4'-P energy: -42.869 tors. eta vs tors. theta energy: -84.839 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1409.004373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.004373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.651009 (E_RNA) where: Base-Base interactions energy: -982.540 where: short stacking energy: -428.228 Base-Backbone interact. energy: -0.866 local terms energy: -427.244660 where: bonds (distance) C4'-P energy: -67.916 bonds (distance) P-C4' energy: -77.416 flat angles C4'-P-C4' energy: -88.572 flat angles P-C4'-P energy: -66.518 tors. eta vs tors. theta energy: -126.823 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -1352.391374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.391374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.023550 (E_RNA) where: Base-Base interactions energy: -932.718 where: short stacking energy: -435.851 Base-Backbone interact. energy: 3.059 local terms energy: -423.364513 where: bonds (distance) C4'-P energy: -78.734 bonds (distance) P-C4' energy: -65.657 flat angles C4'-P-C4' energy: -93.279 flat angles P-C4'-P energy: -60.764 tors. eta vs tors. theta energy: -124.930 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -1249.719592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.719592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.927737 (E_RNA) where: Base-Base interactions energy: -872.832 where: short stacking energy: -393.551 Base-Backbone interact. energy: -0.501 local terms energy: -377.594068 where: bonds (distance) C4'-P energy: -58.110 bonds (distance) P-C4' energy: -75.778 flat angles C4'-P-C4' energy: -79.868 flat angles P-C4'-P energy: -51.946 tors. eta vs tors. theta energy: -111.893 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -1223.792147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.792147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.211636 (E_RNA) where: Base-Base interactions energy: -847.389 where: short stacking energy: -376.947 Base-Backbone interact. energy: -0.609 local terms energy: -377.213315 where: bonds (distance) C4'-P energy: -64.090 bonds (distance) P-C4' energy: -71.318 flat angles C4'-P-C4' energy: -83.570 flat angles P-C4'-P energy: -46.593 tors. eta vs tors. theta energy: -111.644 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -1181.125368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.125368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.954995 (E_RNA) where: Base-Base interactions energy: -815.987 where: short stacking energy: -365.561 Base-Backbone interact. energy: 1.418 local terms energy: -367.386777 where: bonds (distance) C4'-P energy: -66.503 bonds (distance) P-C4' energy: -72.771 flat angles C4'-P-C4' energy: -76.597 flat angles P-C4'-P energy: -49.453 tors. eta vs tors. theta energy: -102.063 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -1154.906547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.906547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.473002 (E_RNA) where: Base-Base interactions energy: -804.595 where: short stacking energy: -350.512 Base-Backbone interact. energy: -0.691 local terms energy: -350.187547 where: bonds (distance) C4'-P energy: -65.769 bonds (distance) P-C4' energy: -59.842 flat angles C4'-P-C4' energy: -75.646 flat angles P-C4'-P energy: -48.705 tors. eta vs tors. theta energy: -100.226 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -1096.979961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.979961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.597125 (E_RNA) where: Base-Base interactions energy: -779.184 where: short stacking energy: -322.798 Base-Backbone interact. energy: -0.712 local terms energy: -317.701956 where: bonds (distance) C4'-P energy: -61.844 bonds (distance) P-C4' energy: -52.174 flat angles C4'-P-C4' energy: -77.895 flat angles P-C4'-P energy: -45.854 tors. eta vs tors. theta energy: -79.934 Dist. restrs. and SS energy: 0.617 (S_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: 383 Temperature: 1.250000 Total energy: -1083.665643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.665643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.462134 (E_RNA) where: Base-Base interactions energy: -741.842 where: short stacking energy: -303.771 Base-Backbone interact. energy: -0.720 local terms energy: -341.900742 where: bonds (distance) C4'-P energy: -70.142 bonds (distance) P-C4' energy: -40.751 flat angles C4'-P-C4' energy: -83.421 flat angles P-C4'-P energy: -55.668 tors. eta vs tors. theta energy: -91.918 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -1056.444695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.444695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.870356 (E_RNA) where: Base-Base interactions energy: -756.098 where: short stacking energy: -310.341 Base-Backbone interact. energy: -0.495 local terms energy: -300.277819 where: bonds (distance) C4'-P energy: -59.036 bonds (distance) P-C4' energy: -58.014 flat angles C4'-P-C4' energy: -63.951 flat angles P-C4'-P energy: -38.947 tors. eta vs tors. theta energy: -80.331 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -992.531427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.531427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.247520 (E_RNA) where: Base-Base interactions energy: -698.392 where: short stacking energy: -269.708 Base-Backbone interact. energy: -1.082 local terms energy: -294.774153 where: bonds (distance) C4'-P energy: -54.262 bonds (distance) P-C4' energy: -67.828 flat angles C4'-P-C4' energy: -59.934 flat angles P-C4'-P energy: -38.621 tors. eta vs tors. theta energy: -74.130 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1348.394030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.394030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.942282 (E_RNA) where: Base-Base interactions energy: -928.285 where: short stacking energy: -422.684 Base-Backbone interact. energy: -0.737 local terms energy: -419.920765 where: bonds (distance) C4'-P energy: -70.960 bonds (distance) P-C4' energy: -72.325 flat angles C4'-P-C4' energy: -84.409 flat angles P-C4'-P energy: -67.820 tors. eta vs tors. theta energy: -124.406 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -1369.441799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.441799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.774410 (E_RNA) where: Base-Base interactions energy: -960.314 where: short stacking energy: -422.013 Base-Backbone interact. energy: -0.335 local terms energy: -410.124989 where: bonds (distance) C4'-P energy: -74.170 bonds (distance) P-C4' energy: -73.918 flat angles C4'-P-C4' energy: -80.759 flat angles P-C4'-P energy: -59.977 tors. eta vs tors. theta energy: -121.301 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -1295.932508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.932508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.140794 (E_RNA) where: Base-Base interactions energy: -885.235 where: short stacking energy: -378.125 Base-Backbone interact. energy: -1.418 local terms energy: -409.488430 where: bonds (distance) C4'-P energy: -68.337 bonds (distance) P-C4' energy: -74.525 flat angles C4'-P-C4' energy: -85.587 flat angles P-C4'-P energy: -64.673 tors. eta vs tors. theta energy: -116.365 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -1223.034747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.034747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.665194 (E_RNA) where: Base-Base interactions energy: -846.118 where: short stacking energy: -373.707 Base-Backbone interact. energy: -1.303 local terms energy: -376.244112 where: bonds (distance) C4'-P energy: -71.632 bonds (distance) P-C4' energy: -69.532 flat angles C4'-P-C4' energy: -70.757 flat angles P-C4'-P energy: -51.057 tors. eta vs tors. theta energy: -113.266 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -1173.306750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.306750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.896120 (E_RNA) where: Base-Base interactions energy: -788.122 where: short stacking energy: -340.754 Base-Backbone interact. energy: -2.477 local terms energy: -383.297764 where: bonds (distance) C4'-P energy: -65.857 bonds (distance) P-C4' energy: -73.828 flat angles C4'-P-C4' energy: -76.073 flat angles P-C4'-P energy: -60.351 tors. eta vs tors. theta energy: -107.189 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -1120.027720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.027720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.334496 (E_RNA) where: Base-Base interactions energy: -773.912 where: short stacking energy: -325.605 Base-Backbone interact. energy: -0.576 local terms energy: -345.846274 where: bonds (distance) C4'-P energy: -73.774 bonds (distance) P-C4' energy: -66.076 flat angles C4'-P-C4' energy: -68.622 flat angles P-C4'-P energy: -54.266 tors. eta vs tors. theta energy: -83.108 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -1061.222783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.222783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.750195 (E_RNA) where: Base-Base interactions energy: -717.913 where: short stacking energy: -305.741 Base-Backbone interact. energy: 0.724 local terms energy: -345.561135 where: bonds (distance) C4'-P energy: -56.443 bonds (distance) P-C4' energy: -68.023 flat angles C4'-P-C4' energy: -81.058 flat angles P-C4'-P energy: -58.263 tors. eta vs tors. theta energy: -81.774 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -1052.203451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.203451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.012590 (E_RNA) where: Base-Base interactions energy: -738.138 where: short stacking energy: -300.850 Base-Backbone interact. energy: -0.061 local terms energy: -314.813754 where: bonds (distance) C4'-P energy: -52.984 bonds (distance) P-C4' energy: -66.884 flat angles C4'-P-C4' energy: -67.552 flat angles P-C4'-P energy: -42.230 tors. eta vs tors. theta energy: -85.164 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -1046.053349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.053349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.027753 (E_RNA) where: Base-Base interactions energy: -728.631 where: short stacking energy: -303.823 Base-Backbone interact. energy: 1.269 local terms energy: -320.665937 where: bonds (distance) C4'-P energy: -48.270 bonds (distance) P-C4' energy: -61.109 flat angles C4'-P-C4' energy: -84.226 flat angles P-C4'-P energy: -47.588 tors. eta vs tors. theta energy: -79.474 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -1018.066150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.066150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.292856 (E_RNA) where: Base-Base interactions energy: -726.713 where: short stacking energy: -274.237 Base-Backbone interact. energy: 2.328 local terms energy: -294.908227 where: bonds (distance) C4'-P energy: -56.176 bonds (distance) P-C4' energy: -52.079 flat angles C4'-P-C4' energy: -64.687 flat angles P-C4'-P energy: -49.316 tors. eta vs tors. theta energy: -72.650 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1380.174505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.174505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.630766 (E_RNA) where: Base-Base interactions energy: -963.243 where: short stacking energy: -441.065 Base-Backbone interact. energy: 0.637 local terms energy: -418.025286 where: bonds (distance) C4'-P energy: -65.955 bonds (distance) P-C4' energy: -75.154 flat angles C4'-P-C4' energy: -87.975 flat angles P-C4'-P energy: -58.018 tors. eta vs tors. theta energy: -130.923 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -1346.238108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.238108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.202441 (E_RNA) where: Base-Base interactions energy: -927.511 where: short stacking energy: -396.338 Base-Backbone interact. energy: -1.396 local terms energy: -418.295263 where: bonds (distance) C4'-P energy: -78.889 bonds (distance) P-C4' energy: -82.569 flat angles C4'-P-C4' energy: -83.200 flat angles P-C4'-P energy: -56.621 tors. eta vs tors. theta energy: -117.016 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -1260.645288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.645288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.960457 (E_RNA) where: Base-Base interactions energy: -864.323 where: short stacking energy: -380.340 Base-Backbone interact. energy: -0.757 local terms energy: -395.880952 where: bonds (distance) C4'-P energy: -68.068 bonds (distance) P-C4' energy: -74.191 flat angles C4'-P-C4' energy: -86.294 flat angles P-C4'-P energy: -55.685 tors. eta vs tors. theta energy: -111.643 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -1216.320372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.320372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.075409 (E_RNA) where: Base-Base interactions energy: -833.687 where: short stacking energy: -369.823 Base-Backbone interact. energy: 0.101 local terms energy: -383.489502 where: bonds (distance) C4'-P energy: -68.036 bonds (distance) P-C4' energy: -75.086 flat angles C4'-P-C4' energy: -74.411 flat angles P-C4'-P energy: -65.717 tors. eta vs tors. theta energy: -100.239 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -1198.113721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.113721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.745741 (E_RNA) where: Base-Base interactions energy: -839.698 where: short stacking energy: -347.239 Base-Backbone interact. energy: -1.101 local terms energy: -357.946836 where: bonds (distance) C4'-P energy: -65.207 bonds (distance) P-C4' energy: -68.640 flat angles C4'-P-C4' energy: -75.033 flat angles P-C4'-P energy: -52.064 tors. eta vs tors. theta energy: -97.003 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -1156.742789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.742789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.902179 (E_RNA) where: Base-Base interactions energy: -796.245 where: short stacking energy: -354.631 Base-Backbone interact. energy: 0.598 local terms energy: -362.255820 where: bonds (distance) C4'-P energy: -62.206 bonds (distance) P-C4' energy: -78.820 flat angles C4'-P-C4' energy: -69.422 flat angles P-C4'-P energy: -50.871 tors. eta vs tors. theta energy: -100.936 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -1090.714541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.714541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.542529 (E_RNA) where: Base-Base interactions energy: -751.769 where: short stacking energy: -321.403 Base-Backbone interact. energy: -0.454 local terms energy: -339.319457 where: bonds (distance) C4'-P energy: -71.596 bonds (distance) P-C4' energy: -63.877 flat angles C4'-P-C4' energy: -80.307 flat angles P-C4'-P energy: -44.087 tors. eta vs tors. theta energy: -79.452 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -1112.736750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.736750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.796564 (E_RNA) where: Base-Base interactions energy: -773.145 where: short stacking energy: -334.065 Base-Backbone interact. energy: 6.272 local terms energy: -346.923453 where: bonds (distance) C4'-P energy: -49.600 bonds (distance) P-C4' energy: -72.052 flat angles C4'-P-C4' energy: -79.060 flat angles P-C4'-P energy: -48.276 tors. eta vs tors. theta energy: -97.935 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -1039.791870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.791870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.932044 (E_RNA) where: Base-Base interactions energy: -731.599 where: short stacking energy: -298.749 Base-Backbone interact. energy: -1.927 local terms energy: -307.406232 where: bonds (distance) C4'-P energy: -68.052 bonds (distance) P-C4' energy: -63.303 flat angles C4'-P-C4' energy: -63.211 flat angles P-C4'-P energy: -38.203 tors. eta vs tors. theta energy: -74.638 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -1084.192791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.192791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.634141 (E_RNA) where: Base-Base interactions energy: -765.839 where: short stacking energy: -325.897 Base-Backbone interact. energy: -1.204 local terms energy: -317.590921 where: bonds (distance) C4'-P energy: -64.776 bonds (distance) P-C4' energy: -50.020 flat angles C4'-P-C4' energy: -70.410 flat angles P-C4'-P energy: -44.218 tors. eta vs tors. theta energy: -88.167 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -1409.659844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.659844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.105505 (E_RNA) where: Base-Base interactions energy: -968.427 where: short stacking energy: -431.594 Base-Backbone interact. energy: 0.331 local terms energy: -442.009337 where: bonds (distance) C4'-P energy: -83.682 bonds (distance) P-C4' energy: -74.633 flat angles C4'-P-C4' energy: -88.553 flat angles P-C4'-P energy: -63.496 tors. eta vs tors. theta energy: -131.645 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -1344.049678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.049678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.036099 (E_RNA) where: Base-Base interactions energy: -917.110 where: short stacking energy: -418.286 Base-Backbone interact. energy: -1.355 local terms energy: -426.570801 where: bonds (distance) C4'-P energy: -65.060 bonds (distance) P-C4' energy: -77.623 flat angles C4'-P-C4' energy: -95.386 flat angles P-C4'-P energy: -58.206 tors. eta vs tors. theta energy: -130.295 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -1224.837525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.837525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.649043 (E_RNA) where: Base-Base interactions energy: -833.929 where: short stacking energy: -352.320 Base-Backbone interact. energy: 1.276 local terms energy: -392.995861 where: bonds (distance) C4'-P energy: -69.016 bonds (distance) P-C4' energy: -74.887 flat angles C4'-P-C4' energy: -83.357 flat angles P-C4'-P energy: -60.391 tors. eta vs tors. theta energy: -105.345 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -1221.064212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.064212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.684888 (E_RNA) where: Base-Base interactions energy: -818.493 where: short stacking energy: -359.469 Base-Backbone interact. energy: -1.758 local terms energy: -402.433361 where: bonds (distance) C4'-P energy: -78.813 bonds (distance) P-C4' energy: -79.908 flat angles C4'-P-C4' energy: -81.555 flat angles P-C4'-P energy: -55.061 tors. eta vs tors. theta energy: -107.096 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -1204.443649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.443649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.053192 (E_RNA) where: Base-Base interactions energy: -841.186 where: short stacking energy: -352.889 Base-Backbone interact. energy: -0.057 local terms energy: -363.809791 where: bonds (distance) C4'-P energy: -61.909 bonds (distance) P-C4' energy: -69.018 flat angles C4'-P-C4' energy: -71.126 flat angles P-C4'-P energy: -59.309 tors. eta vs tors. theta energy: -102.448 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -1139.097711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.097711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.384502 (E_RNA) where: Base-Base interactions energy: -787.294 where: short stacking energy: -341.905 Base-Backbone interact. energy: -0.461 local terms energy: -351.630019 where: bonds (distance) C4'-P energy: -60.360 bonds (distance) P-C4' energy: -68.999 flat angles C4'-P-C4' energy: -71.027 flat angles P-C4'-P energy: -58.725 tors. eta vs tors. theta energy: -92.519 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -1094.868213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.868213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.488646 (E_RNA) where: Base-Base interactions energy: -754.539 where: short stacking energy: -302.313 Base-Backbone interact. energy: -0.736 local terms energy: -340.213168 where: bonds (distance) C4'-P energy: -72.649 bonds (distance) P-C4' energy: -67.735 flat angles C4'-P-C4' energy: -73.845 flat angles P-C4'-P energy: -48.374 tors. eta vs tors. theta energy: -77.610 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -1087.900805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.900805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.184206 (E_RNA) where: Base-Base interactions energy: -762.181 where: short stacking energy: -315.750 Base-Backbone interact. energy: -0.032 local terms energy: -326.971490 where: bonds (distance) C4'-P energy: -60.796 bonds (distance) P-C4' energy: -62.257 flat angles C4'-P-C4' energy: -73.711 flat angles P-C4'-P energy: -50.083 tors. eta vs tors. theta energy: -80.124 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -1045.231567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.231567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.339410 (E_RNA) where: Base-Base interactions energy: -719.249 where: short stacking energy: -286.210 Base-Backbone interact. energy: -2.819 local terms energy: -324.271743 where: bonds (distance) C4'-P energy: -65.417 bonds (distance) P-C4' energy: -50.274 flat angles C4'-P-C4' energy: -74.148 flat angles P-C4'-P energy: -59.099 tors. eta vs tors. theta energy: -75.333 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -1008.012752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.012752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.301883 (E_RNA) where: Base-Base interactions energy: -692.181 where: short stacking energy: -278.838 Base-Backbone interact. energy: -1.581 local terms energy: -315.539550 where: bonds (distance) C4'-P energy: -69.052 bonds (distance) P-C4' energy: -54.746 flat angles C4'-P-C4' energy: -70.063 flat angles P-C4'-P energy: -48.891 tors. eta vs tors. theta energy: -72.787 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1385.223303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.223303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.436448 (E_RNA) where: Base-Base interactions energy: -959.494 where: short stacking energy: -420.532 Base-Backbone interact. energy: -0.822 local terms energy: -425.120350 where: bonds (distance) C4'-P energy: -76.534 bonds (distance) P-C4' energy: -71.028 flat angles C4'-P-C4' energy: -83.355 flat angles P-C4'-P energy: -61.198 tors. eta vs tors. theta energy: -133.005 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -1374.429808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.429808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.875949 (E_RNA) where: Base-Base interactions energy: -955.759 where: short stacking energy: -443.012 Base-Backbone interact. energy: 0.397 local terms energy: -419.514054 where: bonds (distance) C4'-P energy: -65.621 bonds (distance) P-C4' energy: -74.109 flat angles C4'-P-C4' energy: -90.400 flat angles P-C4'-P energy: -61.362 tors. eta vs tors. theta energy: -128.023 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -1250.619658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.619658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.124892 (E_RNA) where: Base-Base interactions energy: -852.550 where: short stacking energy: -372.433 Base-Backbone interact. energy: 1.104 local terms energy: -399.678412 where: bonds (distance) C4'-P energy: -70.541 bonds (distance) P-C4' energy: -71.380 flat angles C4'-P-C4' energy: -89.445 flat angles P-C4'-P energy: -58.098 tors. eta vs tors. theta energy: -110.214 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -1222.574845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.574845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.853368 (E_RNA) where: Base-Base interactions energy: -848.615 where: short stacking energy: -378.859 Base-Backbone interact. energy: -0.327 local terms energy: -374.911589 where: bonds (distance) C4'-P energy: -73.057 bonds (distance) P-C4' energy: -67.467 flat angles C4'-P-C4' energy: -76.281 flat angles P-C4'-P energy: -52.286 tors. eta vs tors. theta energy: -105.821 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -1188.816149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.816149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.910887 (E_RNA) where: Base-Base interactions energy: -822.274 where: short stacking energy: -340.430 Base-Backbone interact. energy: -0.571 local terms energy: -367.065451 where: bonds (distance) C4'-P energy: -67.983 bonds (distance) P-C4' energy: -68.747 flat angles C4'-P-C4' energy: -69.837 flat angles P-C4'-P energy: -60.004 tors. eta vs tors. theta energy: -100.494 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -1144.835167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.835167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.618079 (E_RNA) where: Base-Base interactions energy: -790.979 where: short stacking energy: -329.947 Base-Backbone interact. energy: 0.098 local terms energy: -354.736803 where: bonds (distance) C4'-P energy: -68.596 bonds (distance) P-C4' energy: -61.475 flat angles C4'-P-C4' energy: -69.297 flat angles P-C4'-P energy: -50.084 tors. eta vs tors. theta energy: -105.284 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -1114.726726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.726726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.593531 (E_RNA) where: Base-Base interactions energy: -776.482 where: short stacking energy: -342.422 Base-Backbone interact. energy: -0.546 local terms energy: -338.565489 where: bonds (distance) C4'-P energy: -51.158 bonds (distance) P-C4' energy: -61.735 flat angles C4'-P-C4' energy: -73.102 flat angles P-C4'-P energy: -54.596 tors. eta vs tors. theta energy: -97.974 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -1091.864471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.864471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.113269 (E_RNA) where: Base-Base interactions energy: -758.594 where: short stacking energy: -321.407 Base-Backbone interact. energy: -0.989 local terms energy: -333.530064 where: bonds (distance) C4'-P energy: -56.637 bonds (distance) P-C4' energy: -68.526 flat angles C4'-P-C4' energy: -69.677 flat angles P-C4'-P energy: -47.724 tors. eta vs tors. theta energy: -90.966 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -1066.441028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.441028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.788386 (E_RNA) where: Base-Base interactions energy: -758.292 where: short stacking energy: -299.373 Base-Backbone interact. energy: -0.749 local terms energy: -307.746930 where: bonds (distance) C4'-P energy: -53.119 bonds (distance) P-C4' energy: -70.528 flat angles C4'-P-C4' energy: -63.911 flat angles P-C4'-P energy: -37.370 tors. eta vs tors. theta energy: -82.819 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -1024.701810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.701810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.901838 (E_RNA) where: Base-Base interactions energy: -711.753 where: short stacking energy: -284.796 Base-Backbone interact. energy: -0.738 local terms energy: -314.410775 where: bonds (distance) C4'-P energy: -45.217 bonds (distance) P-C4' energy: -63.750 flat angles C4'-P-C4' energy: -75.971 flat angles P-C4'-P energy: -45.138 tors. eta vs tors. theta energy: -84.335 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1398.021320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.021320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.322249 (E_RNA) where: Base-Base interactions energy: -961.006 where: short stacking energy: -430.830 Base-Backbone interact. energy: 0.091 local terms energy: -438.407442 where: bonds (distance) C4'-P energy: -80.804 bonds (distance) P-C4' energy: -81.174 flat angles C4'-P-C4' energy: -88.138 flat angles P-C4'-P energy: -60.817 tors. eta vs tors. theta energy: -127.475 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -1364.214019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.214019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.601107 (E_RNA) where: Base-Base interactions energy: -930.933 where: short stacking energy: -426.942 Base-Backbone interact. energy: -1.429 local terms energy: -432.238856 where: bonds (distance) C4'-P energy: -78.806 bonds (distance) P-C4' energy: -66.933 flat angles C4'-P-C4' energy: -90.967 flat angles P-C4'-P energy: -63.574 tors. eta vs tors. theta energy: -131.959 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -1285.224102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.224102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.982887 (E_RNA) where: Base-Base interactions energy: -876.924 where: short stacking energy: -389.197 Base-Backbone interact. energy: 0.383 local terms energy: -409.441067 where: bonds (distance) C4'-P energy: -66.748 bonds (distance) P-C4' energy: -78.795 flat angles C4'-P-C4' energy: -90.785 flat angles P-C4'-P energy: -56.166 tors. eta vs tors. theta energy: -116.947 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -1225.238505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.238505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.616743 (E_RNA) where: Base-Base interactions energy: -846.592 where: short stacking energy: -362.347 Base-Backbone interact. energy: -1.648 local terms energy: -377.376672 where: bonds (distance) C4'-P energy: -60.996 bonds (distance) P-C4' energy: -66.765 flat angles C4'-P-C4' energy: -76.717 flat angles P-C4'-P energy: -59.170 tors. eta vs tors. theta energy: -113.729 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -1193.640822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.640822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.576542 (E_RNA) where: Base-Base interactions energy: -808.629 where: short stacking energy: -350.969 Base-Backbone interact. energy: 1.228 local terms energy: -387.175122 where: bonds (distance) C4'-P energy: -58.591 bonds (distance) P-C4' energy: -86.864 flat angles C4'-P-C4' energy: -83.056 flat angles P-C4'-P energy: -62.578 tors. eta vs tors. theta energy: -96.087 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -1155.383260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.383260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.015669 (E_RNA) where: Base-Base interactions energy: -793.116 where: short stacking energy: -329.619 Base-Backbone interact. energy: -0.375 local terms energy: -362.524200 where: bonds (distance) C4'-P energy: -65.491 bonds (distance) P-C4' energy: -69.845 flat angles C4'-P-C4' energy: -78.548 flat angles P-C4'-P energy: -53.087 tors. eta vs tors. theta energy: -95.553 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -1177.803530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.803530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.913558 (E_RNA) where: Base-Base interactions energy: -819.229 where: short stacking energy: -340.637 Base-Backbone interact. energy: -0.534 local terms energy: -359.151027 where: bonds (distance) C4'-P energy: -65.751 bonds (distance) P-C4' energy: -58.551 flat angles C4'-P-C4' energy: -83.015 flat angles P-C4'-P energy: -56.494 tors. eta vs tors. theta energy: -95.340 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -1071.624276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.624276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.647388 (E_RNA) where: Base-Base interactions energy: -740.461 where: short stacking energy: -304.505 Base-Backbone interact. energy: -1.273 local terms energy: -330.913162 where: bonds (distance) C4'-P energy: -73.462 bonds (distance) P-C4' energy: -47.594 flat angles C4'-P-C4' energy: -74.750 flat angles P-C4'-P energy: -49.963 tors. eta vs tors. theta energy: -85.144 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -1044.724767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.724767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.568013 (E_RNA) where: Base-Base interactions energy: -741.449 where: short stacking energy: -293.165 Base-Backbone interact. energy: -1.775 local terms energy: -302.344141 where: bonds (distance) C4'-P energy: -42.124 bonds (distance) P-C4' energy: -61.921 flat angles C4'-P-C4' energy: -78.289 flat angles P-C4'-P energy: -40.152 tors. eta vs tors. theta energy: -79.858 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -1020.079430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.079430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.637942 (E_RNA) where: Base-Base interactions energy: -706.541 where: short stacking energy: -284.821 Base-Backbone interact. energy: -0.707 local terms energy: -313.390404 where: bonds (distance) C4'-P energy: -70.520 bonds (distance) P-C4' energy: -51.014 flat angles C4'-P-C4' energy: -78.194 flat angles P-C4'-P energy: -37.457 tors. eta vs tors. theta energy: -76.205 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -1396.034449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.034449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.651397 (E_RNA) where: Base-Base interactions energy: -951.202 where: short stacking energy: -420.692 Base-Backbone interact. energy: -0.345 local terms energy: -446.104251 where: bonds (distance) C4'-P energy: -80.975 bonds (distance) P-C4' energy: -81.674 flat angles C4'-P-C4' energy: -93.147 flat angles P-C4'-P energy: -66.534 tors. eta vs tors. theta energy: -123.773 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -1306.974609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.974609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.826669 (E_RNA) where: Base-Base interactions energy: -905.187 where: short stacking energy: -407.490 Base-Backbone interact. energy: -1.069 local terms energy: -401.570858 where: bonds (distance) C4'-P energy: -67.826 bonds (distance) P-C4' energy: -71.722 flat angles C4'-P-C4' energy: -88.790 flat angles P-C4'-P energy: -58.377 tors. eta vs tors. theta energy: -114.856 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -1320.495768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.495768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.078037 (E_RNA) where: Base-Base interactions energy: -924.932 where: short stacking energy: -390.637 Base-Backbone interact. energy: -1.395 local terms energy: -394.750435 where: bonds (distance) C4'-P energy: -65.335 bonds (distance) P-C4' energy: -61.363 flat angles C4'-P-C4' energy: -89.354 flat angles P-C4'-P energy: -62.804 tors. eta vs tors. theta energy: -115.895 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -1244.130597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.130597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.535627 (E_RNA) where: Base-Base interactions energy: -853.120 where: short stacking energy: -384.908 Base-Backbone interact. energy: -1.339 local terms energy: -390.076273 where: bonds (distance) C4'-P energy: -71.525 bonds (distance) P-C4' energy: -70.603 flat angles C4'-P-C4' energy: -82.566 flat angles P-C4'-P energy: -53.940 tors. eta vs tors. theta energy: -111.442 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -1182.782186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.782186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.884026 (E_RNA) where: Base-Base interactions energy: -826.823 where: short stacking energy: -341.231 Base-Backbone interact. energy: -0.331 local terms energy: -356.730202 where: bonds (distance) C4'-P energy: -60.562 bonds (distance) P-C4' energy: -75.656 flat angles C4'-P-C4' energy: -81.293 flat angles P-C4'-P energy: -47.476 tors. eta vs tors. theta energy: -91.743 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -1174.768202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.768202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.674594 (E_RNA) where: Base-Base interactions energy: -823.299 where: short stacking energy: -343.852 Base-Backbone interact. energy: -1.744 local terms energy: -350.631169 where: bonds (distance) C4'-P energy: -64.123 bonds (distance) P-C4' energy: -62.974 flat angles C4'-P-C4' energy: -76.353 flat angles P-C4'-P energy: -52.102 tors. eta vs tors. theta energy: -95.079 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -1112.055948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.055948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.190150 (E_RNA) where: Base-Base interactions energy: -776.121 where: short stacking energy: -328.272 Base-Backbone interact. energy: -0.283 local terms energy: -336.786095 where: bonds (distance) C4'-P energy: -62.980 bonds (distance) P-C4' energy: -68.987 flat angles C4'-P-C4' energy: -66.255 flat angles P-C4'-P energy: -49.386 tors. eta vs tors. theta energy: -89.178 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -1078.937155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.937155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.317461 (E_RNA) where: Base-Base interactions energy: -766.893 where: short stacking energy: -314.994 Base-Backbone interact. energy: -0.602 local terms energy: -311.822307 where: bonds (distance) C4'-P energy: -54.390 bonds (distance) P-C4' energy: -50.504 flat angles C4'-P-C4' energy: -79.730 flat angles P-C4'-P energy: -45.329 tors. eta vs tors. theta energy: -81.870 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -1049.574837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.574837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.470436 (E_RNA) where: Base-Base interactions energy: -733.577 where: short stacking energy: -293.055 Base-Backbone interact. energy: -0.833 local terms energy: -316.060088 where: bonds (distance) C4'-P energy: -71.280 bonds (distance) P-C4' energy: -51.797 flat angles C4'-P-C4' energy: -52.790 flat angles P-C4'-P energy: -55.204 tors. eta vs tors. theta energy: -84.989 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -1033.782456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.782456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.411862 (E_RNA) where: Base-Base interactions energy: -714.818 where: short stacking energy: -298.557 Base-Backbone interact. energy: -0.326 local terms energy: -320.267804 where: bonds (distance) C4'-P energy: -65.389 bonds (distance) P-C4' energy: -55.120 flat angles C4'-P-C4' energy: -63.525 flat angles P-C4'-P energy: -49.899 tors. eta vs tors. theta energy: -86.335 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -1333.714724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.714724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.023273 (E_RNA) where: Base-Base interactions energy: -908.480 where: short stacking energy: -413.712 Base-Backbone interact. energy: -1.152 local terms energy: -424.391576 where: bonds (distance) C4'-P energy: -78.874 bonds (distance) P-C4' energy: -76.092 flat angles C4'-P-C4' energy: -82.969 flat angles P-C4'-P energy: -60.702 tors. eta vs tors. theta energy: -125.755 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -1380.466313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.466313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.787880 (E_RNA) where: Base-Base interactions energy: -946.403 where: short stacking energy: -419.029 Base-Backbone interact. energy: -1.569 local terms energy: -434.815740 where: bonds (distance) C4'-P energy: -78.919 bonds (distance) P-C4' energy: -77.731 flat angles C4'-P-C4' energy: -93.332 flat angles P-C4'-P energy: -57.242 tors. eta vs tors. theta energy: -127.591 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -1335.080900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.080900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.689366 (E_RNA) where: Base-Base interactions energy: -925.625 where: short stacking energy: -415.258 Base-Backbone interact. energy: -0.398 local terms energy: -409.666706 where: bonds (distance) C4'-P energy: -63.346 bonds (distance) P-C4' energy: -73.153 flat angles C4'-P-C4' energy: -86.633 flat angles P-C4'-P energy: -55.859 tors. eta vs tors. theta energy: -130.676 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -1240.411830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.411830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.123615 (E_RNA) where: Base-Base interactions energy: -842.295 where: short stacking energy: -370.570 Base-Backbone interact. energy: -0.714 local terms energy: -398.114615 where: bonds (distance) C4'-P energy: -76.171 bonds (distance) P-C4' energy: -67.831 flat angles C4'-P-C4' energy: -81.309 flat angles P-C4'-P energy: -62.378 tors. eta vs tors. theta energy: -110.426 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -1201.364605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.364605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.401296 (E_RNA) where: Base-Base interactions energy: -828.552 where: short stacking energy: -341.343 Base-Backbone interact. energy: -1.436 local terms energy: -372.413771 where: bonds (distance) C4'-P energy: -70.130 bonds (distance) P-C4' energy: -68.512 flat angles C4'-P-C4' energy: -84.212 flat angles P-C4'-P energy: -49.952 tors. eta vs tors. theta energy: -99.608 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -1133.682387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.682387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.589235 (E_RNA) where: Base-Base interactions energy: -789.116 where: short stacking energy: -326.855 Base-Backbone interact. energy: -2.784 local terms energy: -342.688953 where: bonds (distance) C4'-P energy: -48.838 bonds (distance) P-C4' energy: -69.446 flat angles C4'-P-C4' energy: -79.342 flat angles P-C4'-P energy: -54.832 tors. eta vs tors. theta energy: -90.231 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -1108.628929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.628929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.434363 (E_RNA) where: Base-Base interactions energy: -771.062 where: short stacking energy: -346.090 Base-Backbone interact. energy: 1.961 local terms energy: -340.333880 where: bonds (distance) C4'-P energy: -52.604 bonds (distance) P-C4' energy: -68.472 flat angles C4'-P-C4' energy: -74.037 flat angles P-C4'-P energy: -55.105 tors. eta vs tors. theta energy: -90.116 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -1106.927767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.927767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.771399 (E_RNA) where: Base-Base interactions energy: -759.669 where: short stacking energy: -313.629 Base-Backbone interact. energy: -0.242 local terms energy: -348.860571 where: bonds (distance) C4'-P energy: -64.737 bonds (distance) P-C4' energy: -66.746 flat angles C4'-P-C4' energy: -74.283 flat angles P-C4'-P energy: -53.663 tors. eta vs tors. theta energy: -89.431 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -1057.284329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.284329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.081778 (E_RNA) where: Base-Base interactions energy: -722.890 where: short stacking energy: -300.027 Base-Backbone interact. energy: -0.520 local terms energy: -334.671797 where: bonds (distance) C4'-P energy: -53.604 bonds (distance) P-C4' energy: -64.486 flat angles C4'-P-C4' energy: -75.409 flat angles P-C4'-P energy: -53.827 tors. eta vs tors. theta energy: -87.346 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -1017.048330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.048330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.898428 (E_RNA) where: Base-Base interactions energy: -713.947 where: short stacking energy: -281.273 Base-Backbone interact. energy: -0.858 local terms energy: -303.093625 where: bonds (distance) C4'-P energy: -63.080 bonds (distance) P-C4' energy: -56.977 flat angles C4'-P-C4' energy: -70.079 flat angles P-C4'-P energy: -33.334 tors. eta vs tors. theta energy: -79.624 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -1310.902143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.902143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.261909 (E_RNA) where: Base-Base interactions energy: -884.886 where: short stacking energy: -406.832 Base-Backbone interact. energy: -0.838 local terms energy: -425.537909 where: bonds (distance) C4'-P energy: -87.621 bonds (distance) P-C4' energy: -82.338 flat angles C4'-P-C4' energy: -84.477 flat angles P-C4'-P energy: -56.064 tors. eta vs tors. theta energy: -115.038 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -1366.133720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.133720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.343451 (E_RNA) where: Base-Base interactions energy: -951.930 where: short stacking energy: -416.778 Base-Backbone interact. energy: -1.002 local terms energy: -414.412115 where: bonds (distance) C4'-P energy: -73.065 bonds (distance) P-C4' energy: -75.672 flat angles C4'-P-C4' energy: -87.744 flat angles P-C4'-P energy: -51.469 tors. eta vs tors. theta energy: -126.462 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -1338.905912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.905912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.336343 (E_RNA) where: Base-Base interactions energy: -925.393 where: short stacking energy: -401.512 Base-Backbone interact. energy: -1.497 local terms energy: -412.446985 where: bonds (distance) C4'-P energy: -64.203 bonds (distance) P-C4' energy: -78.293 flat angles C4'-P-C4' energy: -85.379 flat angles P-C4'-P energy: -56.051 tors. eta vs tors. theta energy: -128.521 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -1228.554544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.554544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.056346 (E_RNA) where: Base-Base interactions energy: -859.598 where: short stacking energy: -358.757 Base-Backbone interact. energy: 1.819 local terms energy: -371.277383 where: bonds (distance) C4'-P energy: -57.634 bonds (distance) P-C4' energy: -70.479 flat angles C4'-P-C4' energy: -88.455 flat angles P-C4'-P energy: -54.985 tors. eta vs tors. theta energy: -99.724 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -1202.644038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.644038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.376645 (E_RNA) where: Base-Base interactions energy: -820.861 where: short stacking energy: -341.813 Base-Backbone interact. energy: -1.030 local terms energy: -381.485794 where: bonds (distance) C4'-P energy: -72.965 bonds (distance) P-C4' energy: -65.134 flat angles C4'-P-C4' energy: -87.534 flat angles P-C4'-P energy: -56.203 tors. eta vs tors. theta energy: -99.650 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -1165.034228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.034228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.783775 (E_RNA) where: Base-Base interactions energy: -817.285 where: short stacking energy: -352.346 Base-Backbone interact. energy: -1.121 local terms energy: -347.377776 where: bonds (distance) C4'-P energy: -51.511 bonds (distance) P-C4' energy: -61.301 flat angles C4'-P-C4' energy: -82.515 flat angles P-C4'-P energy: -49.590 tors. eta vs tors. theta energy: -102.461 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -1106.975114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.975114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.509302 (E_RNA) where: Base-Base interactions energy: -749.550 where: short stacking energy: -307.817 Base-Backbone interact. energy: 1.120 local terms energy: -359.078930 where: bonds (distance) C4'-P energy: -68.943 bonds (distance) P-C4' energy: -60.563 flat angles C4'-P-C4' energy: -80.101 flat angles P-C4'-P energy: -61.221 tors. eta vs tors. theta energy: -88.250 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -1095.551029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.551029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.028855 (E_RNA) where: Base-Base interactions energy: -766.315 where: short stacking energy: -309.820 Base-Backbone interact. energy: 1.074 local terms energy: -330.787670 where: bonds (distance) C4'-P energy: -68.609 bonds (distance) P-C4' energy: -56.206 flat angles C4'-P-C4' energy: -74.961 flat angles P-C4'-P energy: -46.176 tors. eta vs tors. theta energy: -84.837 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -1073.777212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.777212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.220483 (E_RNA) where: Base-Base interactions energy: -756.953 where: short stacking energy: -299.050 Base-Backbone interact. energy: -0.277 local terms energy: -316.990054 where: bonds (distance) C4'-P energy: -60.645 bonds (distance) P-C4' energy: -59.953 flat angles C4'-P-C4' energy: -66.161 flat angles P-C4'-P energy: -50.155 tors. eta vs tors. theta energy: -80.077 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -1031.988029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.988029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.325913 (E_RNA) where: Base-Base interactions energy: -729.812 where: short stacking energy: -281.532 Base-Backbone interact. energy: -0.575 local terms energy: -302.938778 where: bonds (distance) C4'-P energy: -59.350 bonds (distance) P-C4' energy: -58.682 flat angles C4'-P-C4' energy: -67.414 flat angles P-C4'-P energy: -39.782 tors. eta vs tors. theta energy: -77.711 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -1365.928595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.928595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.598386 (E_RNA) where: Base-Base interactions energy: -934.386 where: short stacking energy: -413.739 Base-Backbone interact. energy: -0.521 local terms energy: -431.691245 where: bonds (distance) C4'-P energy: -80.638 bonds (distance) P-C4' energy: -82.236 flat angles C4'-P-C4' energy: -86.427 flat angles P-C4'-P energy: -56.711 tors. eta vs tors. theta energy: -125.679 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -1301.431911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.431911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.982055 (E_RNA) where: Base-Base interactions energy: -886.941 where: short stacking energy: -412.884 Base-Backbone interact. energy: -0.728 local terms energy: -414.312318 where: bonds (distance) C4'-P energy: -75.382 bonds (distance) P-C4' energy: -73.549 flat angles C4'-P-C4' energy: -87.947 flat angles P-C4'-P energy: -55.788 tors. eta vs tors. theta energy: -121.646 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -1354.253885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.253885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.567689 (E_RNA) where: Base-Base interactions energy: -932.848 where: short stacking energy: -411.130 Base-Backbone interact. energy: -2.463 local terms energy: -419.256540 where: bonds (distance) C4'-P energy: -79.549 bonds (distance) P-C4' energy: -72.319 flat angles C4'-P-C4' energy: -80.098 flat angles P-C4'-P energy: -58.437 tors. eta vs tors. theta energy: -128.852 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -1251.881923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.881923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.461681 (E_RNA) where: Base-Base interactions energy: -852.420 where: short stacking energy: -364.400 Base-Backbone interact. energy: -0.902 local terms energy: -399.139698 where: bonds (distance) C4'-P energy: -66.327 bonds (distance) P-C4' energy: -71.622 flat angles C4'-P-C4' energy: -90.716 flat angles P-C4'-P energy: -64.241 tors. eta vs tors. theta energy: -106.234 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -1223.228317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.228317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.325763 (E_RNA) where: Base-Base interactions energy: -845.139 where: short stacking energy: -387.519 Base-Backbone interact. energy: -0.468 local terms energy: -378.719105 where: bonds (distance) C4'-P energy: -71.529 bonds (distance) P-C4' energy: -63.620 flat angles C4'-P-C4' energy: -88.053 flat angles P-C4'-P energy: -54.916 tors. eta vs tors. theta energy: -100.602 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -1166.152789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.152789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.894933 (E_RNA) where: Base-Base interactions energy: -823.998 where: short stacking energy: -344.514 Base-Backbone interact. energy: -1.039 local terms energy: -341.857854 where: bonds (distance) C4'-P energy: -70.551 bonds (distance) P-C4' energy: -52.020 flat angles C4'-P-C4' energy: -77.977 flat angles P-C4'-P energy: -47.247 tors. eta vs tors. theta energy: -94.063 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -1112.385030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.385030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.754683 (E_RNA) where: Base-Base interactions energy: -773.760 where: short stacking energy: -329.206 Base-Backbone interact. energy: 0.763 local terms energy: -340.757449 where: bonds (distance) C4'-P energy: -65.671 bonds (distance) P-C4' energy: -63.386 flat angles C4'-P-C4' energy: -73.762 flat angles P-C4'-P energy: -46.508 tors. eta vs tors. theta energy: -91.431 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -1089.730229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.730229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.389906 (E_RNA) where: Base-Base interactions energy: -736.782 where: short stacking energy: -294.225 Base-Backbone interact. energy: -1.502 local terms energy: -353.105038 where: bonds (distance) C4'-P energy: -58.496 bonds (distance) P-C4' energy: -82.076 flat angles C4'-P-C4' energy: -75.806 flat angles P-C4'-P energy: -50.898 tors. eta vs tors. theta energy: -85.829 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -1077.427842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.427842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.660746 (E_RNA) where: Base-Base interactions energy: -770.814 where: short stacking energy: -327.889 Base-Backbone interact. energy: -2.342 local terms energy: -305.505623 where: bonds (distance) C4'-P energy: -52.151 bonds (distance) P-C4' energy: -67.086 flat angles C4'-P-C4' energy: -64.542 flat angles P-C4'-P energy: -41.964 tors. eta vs tors. theta energy: -79.762 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -1010.907967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.907967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.828261 (E_RNA) where: Base-Base interactions energy: -744.898 where: short stacking energy: -297.263 Base-Backbone interact. energy: -1.273 local terms energy: -265.657355 where: bonds (distance) C4'-P energy: -55.498 bonds (distance) P-C4' energy: -40.823 flat angles C4'-P-C4' energy: -54.243 flat angles P-C4'-P energy: -41.570 tors. eta vs tors. theta energy: -73.524 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -1376.815054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.815054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.114293 (E_RNA) where: Base-Base interactions energy: -941.188 where: short stacking energy: -416.894 Base-Backbone interact. energy: 0.383 local terms energy: -436.309482 where: bonds (distance) C4'-P energy: -87.729 bonds (distance) P-C4' energy: -67.114 flat angles C4'-P-C4' energy: -90.108 flat angles P-C4'-P energy: -64.588 tors. eta vs tors. theta energy: -126.770 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -1377.532284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.532284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.272722 (E_RNA) where: Base-Base interactions energy: -952.438 where: short stacking energy: -410.832 Base-Backbone interact. energy: -1.009 local terms energy: -425.826331 where: bonds (distance) C4'-P energy: -79.911 bonds (distance) P-C4' energy: -72.191 flat angles C4'-P-C4' energy: -84.127 flat angles P-C4'-P energy: -56.800 tors. eta vs tors. theta energy: -132.798 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -1279.982866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.982866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.438277 (E_RNA) where: Base-Base interactions energy: -864.829 where: short stacking energy: -397.685 Base-Backbone interact. energy: 3.166 local terms energy: -418.775737 where: bonds (distance) C4'-P energy: -65.250 bonds (distance) P-C4' energy: -81.686 flat angles C4'-P-C4' energy: -83.961 flat angles P-C4'-P energy: -67.046 tors. eta vs tors. theta energy: -120.832 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -1255.257185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.257185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.474473 (E_RNA) where: Base-Base interactions energy: -858.511 where: short stacking energy: -383.675 Base-Backbone interact. energy: 0.126 local terms energy: -398.089940 where: bonds (distance) C4'-P energy: -77.222 bonds (distance) P-C4' energy: -77.339 flat angles C4'-P-C4' energy: -72.550 flat angles P-C4'-P energy: -55.168 tors. eta vs tors. theta energy: -115.810 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -1193.599430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.599430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.716438 (E_RNA) where: Base-Base interactions energy: -815.472 where: short stacking energy: -344.912 Base-Backbone interact. energy: -1.394 local terms energy: -377.850339 where: bonds (distance) C4'-P energy: -78.591 bonds (distance) P-C4' energy: -68.064 flat angles C4'-P-C4' energy: -80.992 flat angles P-C4'-P energy: -54.274 tors. eta vs tors. theta energy: -95.930 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -1187.588350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.588350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.617991 (E_RNA) where: Base-Base interactions energy: -823.084 where: short stacking energy: -349.301 Base-Backbone interact. energy: -0.449 local terms energy: -365.084771 where: bonds (distance) C4'-P energy: -56.493 bonds (distance) P-C4' energy: -67.539 flat angles C4'-P-C4' energy: -81.772 flat angles P-C4'-P energy: -44.754 tors. eta vs tors. theta energy: -114.526 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -1088.559770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.559770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.913854 (E_RNA) where: Base-Base interactions energy: -744.313 where: short stacking energy: -299.695 Base-Backbone interact. energy: -0.777 local terms energy: -344.823846 where: bonds (distance) C4'-P energy: -69.579 bonds (distance) P-C4' energy: -72.896 flat angles C4'-P-C4' energy: -70.732 flat angles P-C4'-P energy: -47.008 tors. eta vs tors. theta energy: -84.610 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -1087.246713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.246713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.395136 (E_RNA) where: Base-Base interactions energy: -742.965 where: short stacking energy: -297.446 Base-Backbone interact. energy: 0.017 local terms energy: -345.447074 where: bonds (distance) C4'-P energy: -69.610 bonds (distance) P-C4' energy: -70.049 flat angles C4'-P-C4' energy: -82.483 flat angles P-C4'-P energy: -48.466 tors. eta vs tors. theta energy: -74.840 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -1055.662919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.662919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.114272 (E_RNA) where: Base-Base interactions energy: -746.658 where: short stacking energy: -307.209 Base-Backbone interact. energy: -0.399 local terms energy: -309.057562 where: bonds (distance) C4'-P energy: -65.600 bonds (distance) P-C4' energy: -63.423 flat angles C4'-P-C4' energy: -62.819 flat angles P-C4'-P energy: -41.008 tors. eta vs tors. theta energy: -76.207 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -1016.591548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.591548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.068693 (E_RNA) where: Base-Base interactions energy: -714.647 where: short stacking energy: -290.045 Base-Backbone interact. energy: -1.900 local terms energy: -301.521560 where: bonds (distance) C4'-P energy: -53.712 bonds (distance) P-C4' energy: -68.672 flat angles C4'-P-C4' energy: -62.011 flat angles P-C4'-P energy: -38.850 tors. eta vs tors. theta energy: -78.276 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -1414.637948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.637948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.332980 (E_RNA) where: Base-Base interactions energy: -980.388 where: short stacking energy: -439.250 Base-Backbone interact. energy: -0.770 local terms energy: -434.174193 where: bonds (distance) C4'-P energy: -71.155 bonds (distance) P-C4' energy: -85.175 flat angles C4'-P-C4' energy: -87.308 flat angles P-C4'-P energy: -59.362 tors. eta vs tors. theta energy: -131.174 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -1349.632604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.632604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.081158 (E_RNA) where: Base-Base interactions energy: -943.880 where: short stacking energy: -423.865 Base-Backbone interact. energy: -0.642 local terms energy: -405.559354 where: bonds (distance) C4'-P energy: -56.057 bonds (distance) P-C4' energy: -77.524 flat angles C4'-P-C4' energy: -82.646 flat angles P-C4'-P energy: -62.620 tors. eta vs tors. theta energy: -126.713 Dist. restrs. and SS energy: 0.449 (S_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: 394 Temperature: 1.000000 Total energy: -1250.307056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.307056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.890465 (E_RNA) where: Base-Base interactions energy: -851.521 where: short stacking energy: -360.612 Base-Backbone interact. energy: -1.466 local terms energy: -397.903571 where: bonds (distance) C4'-P energy: -80.300 bonds (distance) P-C4' energy: -73.015 flat angles C4'-P-C4' energy: -79.234 flat angles P-C4'-P energy: -60.502 tors. eta vs tors. theta energy: -104.852 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -1248.967003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.967003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.745167 (E_RNA) where: Base-Base interactions energy: -859.242 where: short stacking energy: -379.912 Base-Backbone interact. energy: -0.730 local terms energy: -389.773620 where: bonds (distance) C4'-P energy: -72.647 bonds (distance) P-C4' energy: -68.688 flat angles C4'-P-C4' energy: -80.907 flat angles P-C4'-P energy: -58.624 tors. eta vs tors. theta energy: -108.908 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -1203.612346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.612346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.523711 (E_RNA) where: Base-Base interactions energy: -826.671 where: short stacking energy: -351.360 Base-Backbone interact. energy: -1.065 local terms energy: -376.787011 where: bonds (distance) C4'-P energy: -67.356 bonds (distance) P-C4' energy: -68.507 flat angles C4'-P-C4' energy: -82.423 flat angles P-C4'-P energy: -58.571 tors. eta vs tors. theta energy: -99.930 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -1198.179233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.179233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.088069 (E_RNA) where: Base-Base interactions energy: -822.177 where: short stacking energy: -352.673 Base-Backbone interact. energy: -0.849 local terms energy: -376.061890 where: bonds (distance) C4'-P energy: -69.164 bonds (distance) P-C4' energy: -64.911 flat angles C4'-P-C4' energy: -80.413 flat angles P-C4'-P energy: -56.145 tors. eta vs tors. theta energy: -105.429 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -1120.771987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.771987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.715220 (E_RNA) where: Base-Base interactions energy: -769.844 where: short stacking energy: -333.504 Base-Backbone interact. energy: 1.661 local terms energy: -353.533189 where: bonds (distance) C4'-P energy: -70.631 bonds (distance) P-C4' energy: -66.966 flat angles C4'-P-C4' energy: -73.300 flat angles P-C4'-P energy: -48.206 tors. eta vs tors. theta energy: -94.431 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -1096.545875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.545875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.252053 (E_RNA) where: Base-Base interactions energy: -767.007 where: short stacking energy: -314.747 Base-Backbone interact. energy: -0.994 local terms energy: -329.251112 where: bonds (distance) C4'-P energy: -46.746 bonds (distance) P-C4' energy: -58.802 flat angles C4'-P-C4' energy: -79.439 flat angles P-C4'-P energy: -61.403 tors. eta vs tors. theta energy: -82.861 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -1055.534302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.534302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.767027 (E_RNA) where: Base-Base interactions energy: -739.331 where: short stacking energy: -296.871 Base-Backbone interact. energy: -0.288 local terms energy: -317.147770 where: bonds (distance) C4'-P energy: -55.918 bonds (distance) P-C4' energy: -59.836 flat angles C4'-P-C4' energy: -66.939 flat angles P-C4'-P energy: -49.393 tors. eta vs tors. theta energy: -85.062 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -997.845886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.845886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.865949 (E_RNA) where: Base-Base interactions energy: -702.245 where: short stacking energy: -295.692 Base-Backbone interact. energy: -0.746 local terms energy: -295.874719 where: bonds (distance) C4'-P energy: -45.547 bonds (distance) P-C4' energy: -66.765 flat angles C4'-P-C4' energy: -60.060 flat angles P-C4'-P energy: -52.519 tors. eta vs tors. theta energy: -70.983 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -1421.740141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.740141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.315496 (E_RNA) where: Base-Base interactions energy: -983.542 where: short stacking energy: -437.011 Base-Backbone interact. energy: -0.071 local terms energy: -438.702193 where: bonds (distance) C4'-P energy: -78.302 bonds (distance) P-C4' energy: -77.772 flat angles C4'-P-C4' energy: -86.227 flat angles P-C4'-P energy: -58.744 tors. eta vs tors. theta energy: -137.657 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -1337.147959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.147959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.889019 (E_RNA) where: Base-Base interactions energy: -893.085 where: short stacking energy: -403.614 Base-Backbone interact. energy: -0.911 local terms energy: -443.893366 where: bonds (distance) C4'-P energy: -86.378 bonds (distance) P-C4' energy: -83.847 flat angles C4'-P-C4' energy: -89.844 flat angles P-C4'-P energy: -65.282 tors. eta vs tors. theta energy: -118.542 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -1292.096450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.096450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.286076 (E_RNA) where: Base-Base interactions energy: -892.810 where: short stacking energy: -387.671 Base-Backbone interact. energy: -1.336 local terms energy: -398.140057 where: bonds (distance) C4'-P energy: -66.011 bonds (distance) P-C4' energy: -76.527 flat angles C4'-P-C4' energy: -79.695 flat angles P-C4'-P energy: -65.184 tors. eta vs tors. theta energy: -110.723 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -1248.272650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.272650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.967939 (E_RNA) where: Base-Base interactions energy: -842.575 where: short stacking energy: -364.875 Base-Backbone interact. energy: -0.542 local terms energy: -405.850807 where: bonds (distance) C4'-P energy: -82.769 bonds (distance) P-C4' energy: -68.512 flat angles C4'-P-C4' energy: -88.500 flat angles P-C4'-P energy: -50.801 tors. eta vs tors. theta energy: -115.270 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -1188.113743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.113743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.439906 (E_RNA) where: Base-Base interactions energy: -805.644 where: short stacking energy: -347.290 Base-Backbone interact. energy: -0.242 local terms energy: -382.554485 where: bonds (distance) C4'-P energy: -74.112 bonds (distance) P-C4' energy: -73.301 flat angles C4'-P-C4' energy: -81.932 flat angles P-C4'-P energy: -51.122 tors. eta vs tors. theta energy: -102.086 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -1120.556136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.556136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.234409 (E_RNA) where: Base-Base interactions energy: -752.531 where: short stacking energy: -328.151 Base-Backbone interact. energy: -0.815 local terms energy: -367.888480 where: bonds (distance) C4'-P energy: -60.113 bonds (distance) P-C4' energy: -72.908 flat angles C4'-P-C4' energy: -82.350 flat angles P-C4'-P energy: -57.754 tors. eta vs tors. theta energy: -94.763 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -1133.377234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.377234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.962234 (E_RNA) where: Base-Base interactions energy: -784.849 where: short stacking energy: -348.306 Base-Backbone interact. energy: -1.197 local terms energy: -347.916683 where: bonds (distance) C4'-P energy: -65.964 bonds (distance) P-C4' energy: -57.680 flat angles C4'-P-C4' energy: -83.784 flat angles P-C4'-P energy: -41.574 tors. eta vs tors. theta energy: -98.915 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -1068.710192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.710192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.359797 (E_RNA) where: Base-Base interactions energy: -733.442 where: short stacking energy: -315.226 Base-Backbone interact. energy: -1.131 local terms energy: -335.786326 where: bonds (distance) C4'-P energy: -58.777 bonds (distance) P-C4' energy: -60.497 flat angles C4'-P-C4' energy: -72.715 flat angles P-C4'-P energy: -56.865 tors. eta vs tors. theta energy: -86.931 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -1064.046852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.046852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.091576 (E_RNA) where: Base-Base interactions energy: -740.505 where: short stacking energy: -308.098 Base-Backbone interact. energy: -2.578 local terms energy: -322.008268 where: bonds (distance) C4'-P energy: -60.077 bonds (distance) P-C4' energy: -65.090 flat angles C4'-P-C4' energy: -70.444 flat angles P-C4'-P energy: -34.389 tors. eta vs tors. theta energy: -92.007 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -1043.687052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.687052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.280253 (E_RNA) where: Base-Base interactions energy: -736.240 where: short stacking energy: -297.228 Base-Backbone interact. energy: 2.283 local terms energy: -310.322703 where: bonds (distance) C4'-P energy: -46.074 bonds (distance) P-C4' energy: -64.389 flat angles C4'-P-C4' energy: -71.773 flat angles P-C4'-P energy: -43.058 tors. eta vs tors. theta energy: -85.029 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1414.980638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.980638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.560028 (E_RNA) where: Base-Base interactions energy: -971.720 where: short stacking energy: -434.650 Base-Backbone interact. energy: 0.970 local terms energy: -444.810153 where: bonds (distance) C4'-P energy: -75.971 bonds (distance) P-C4' energy: -79.350 flat angles C4'-P-C4' energy: -95.116 flat angles P-C4'-P energy: -62.098 tors. eta vs tors. theta energy: -132.276 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -1336.967585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.967585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.425300 (E_RNA) where: Base-Base interactions energy: -915.704 where: short stacking energy: -401.876 Base-Backbone interact. energy: -1.796 local terms energy: -420.925440 where: bonds (distance) C4'-P energy: -73.138 bonds (distance) P-C4' energy: -76.779 flat angles C4'-P-C4' energy: -87.181 flat angles P-C4'-P energy: -66.843 tors. eta vs tors. theta energy: -116.984 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -1272.767226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.767226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.441161 (E_RNA) where: Base-Base interactions energy: -871.732 where: short stacking energy: -353.437 Base-Backbone interact. energy: -2.098 local terms energy: -399.611216 where: bonds (distance) C4'-P energy: -79.553 bonds (distance) P-C4' energy: -74.064 flat angles C4'-P-C4' energy: -88.387 flat angles P-C4'-P energy: -53.031 tors. eta vs tors. theta energy: -104.576 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -1232.622027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.622027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.363763 (E_RNA) where: Base-Base interactions energy: -844.635 where: short stacking energy: -364.284 Base-Backbone interact. energy: -1.016 local terms energy: -387.713305 where: bonds (distance) C4'-P energy: -70.586 bonds (distance) P-C4' energy: -77.830 flat angles C4'-P-C4' energy: -80.732 flat angles P-C4'-P energy: -54.311 tors. eta vs tors. theta energy: -104.255 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -1202.329494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.329494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.472501 (E_RNA) where: Base-Base interactions energy: -827.775 where: short stacking energy: -347.194 Base-Backbone interact. energy: -0.847 local terms energy: -374.850777 where: bonds (distance) C4'-P energy: -68.284 bonds (distance) P-C4' energy: -68.074 flat angles C4'-P-C4' energy: -84.470 flat angles P-C4'-P energy: -47.969 tors. eta vs tors. theta energy: -106.054 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -1170.531374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.531374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.185553 (E_RNA) where: Base-Base interactions energy: -814.296 where: short stacking energy: -360.475 Base-Backbone interact. energy: -1.128 local terms energy: -355.761552 where: bonds (distance) C4'-P energy: -56.168 bonds (distance) P-C4' energy: -53.959 flat angles C4'-P-C4' energy: -84.164 flat angles P-C4'-P energy: -59.624 tors. eta vs tors. theta energy: -101.846 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -1122.843785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.843785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.758746 (E_RNA) where: Base-Base interactions energy: -789.034 where: short stacking energy: -330.501 Base-Backbone interact. energy: -1.771 local terms energy: -332.954001 where: bonds (distance) C4'-P energy: -57.256 bonds (distance) P-C4' energy: -62.658 flat angles C4'-P-C4' energy: -77.807 flat angles P-C4'-P energy: -44.008 tors. eta vs tors. theta energy: -91.226 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -1095.258883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.258883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.450149 (E_RNA) where: Base-Base interactions energy: -751.051 where: short stacking energy: -309.670 Base-Backbone interact. energy: -1.955 local terms energy: -343.444350 where: bonds (distance) C4'-P energy: -66.208 bonds (distance) P-C4' energy: -70.583 flat angles C4'-P-C4' energy: -74.123 flat angles P-C4'-P energy: -40.742 tors. eta vs tors. theta energy: -91.788 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -1059.917129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.917129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.825174 (E_RNA) where: Base-Base interactions energy: -737.101 where: short stacking energy: -290.344 Base-Backbone interact. energy: -1.537 local terms energy: -322.187966 where: bonds (distance) C4'-P energy: -67.435 bonds (distance) P-C4' energy: -59.926 flat angles C4'-P-C4' energy: -64.933 flat angles P-C4'-P energy: -46.715 tors. eta vs tors. theta energy: -83.179 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -1056.133335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.133335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.184834 (E_RNA) where: Base-Base interactions energy: -755.138 where: short stacking energy: -288.173 Base-Backbone interact. energy: -0.750 local terms energy: -301.297238 where: bonds (distance) C4'-P energy: -61.990 bonds (distance) P-C4' energy: -66.223 flat angles C4'-P-C4' energy: -53.132 flat angles P-C4'-P energy: -40.977 tors. eta vs tors. theta energy: -78.975 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -1437.884017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.884017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.044827 (E_RNA) where: Base-Base interactions energy: -980.384 where: short stacking energy: -432.903 Base-Backbone interact. energy: -0.959 local terms energy: -456.702637 where: bonds (distance) C4'-P energy: -85.485 bonds (distance) P-C4' energy: -74.067 flat angles C4'-P-C4' energy: -87.366 flat angles P-C4'-P energy: -71.109 tors. eta vs tors. theta energy: -138.676 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -1331.388224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.388224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.929483 (E_RNA) where: Base-Base interactions energy: -904.356 where: short stacking energy: -405.541 Base-Backbone interact. energy: -1.047 local terms energy: -426.527258 where: bonds (distance) C4'-P energy: -78.686 bonds (distance) P-C4' energy: -75.739 flat angles C4'-P-C4' energy: -89.985 flat angles P-C4'-P energy: -61.673 tors. eta vs tors. theta energy: -120.444 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -1268.008860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.008860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.130625 (E_RNA) where: Base-Base interactions energy: -855.539 where: short stacking energy: -391.249 Base-Backbone interact. energy: -0.329 local terms energy: -413.262139 where: bonds (distance) C4'-P energy: -80.797 bonds (distance) P-C4' energy: -63.196 flat angles C4'-P-C4' energy: -90.678 flat angles P-C4'-P energy: -61.911 tors. eta vs tors. theta energy: -116.681 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -1228.396355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.396355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.669213 (E_RNA) where: Base-Base interactions energy: -842.738 where: short stacking energy: -375.465 Base-Backbone interact. energy: -0.920 local terms energy: -386.011411 where: bonds (distance) C4'-P energy: -74.956 bonds (distance) P-C4' energy: -63.699 flat angles C4'-P-C4' energy: -83.686 flat angles P-C4'-P energy: -55.290 tors. eta vs tors. theta energy: -108.382 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -1201.199682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.199682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.171067 (E_RNA) where: Base-Base interactions energy: -830.700 where: short stacking energy: -343.651 Base-Backbone interact. energy: -0.927 local terms energy: -370.544102 where: bonds (distance) C4'-P energy: -69.101 bonds (distance) P-C4' energy: -64.006 flat angles C4'-P-C4' energy: -73.992 flat angles P-C4'-P energy: -57.725 tors. eta vs tors. theta energy: -105.720 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -1172.642455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.642455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.013533 (E_RNA) where: Base-Base interactions energy: -808.459 where: short stacking energy: -349.062 Base-Backbone interact. energy: -0.797 local terms energy: -363.757702 where: bonds (distance) C4'-P energy: -60.127 bonds (distance) P-C4' energy: -64.720 flat angles C4'-P-C4' energy: -76.781 flat angles P-C4'-P energy: -62.628 tors. eta vs tors. theta energy: -99.502 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -1136.174051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.174051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.124168 (E_RNA) where: Base-Base interactions energy: -782.538 where: short stacking energy: -337.761 Base-Backbone interact. energy: -0.938 local terms energy: -354.648555 where: bonds (distance) C4'-P energy: -48.859 bonds (distance) P-C4' energy: -67.719 flat angles C4'-P-C4' energy: -73.249 flat angles P-C4'-P energy: -61.717 tors. eta vs tors. theta energy: -103.104 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -1086.893539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.893539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.881676 (E_RNA) where: Base-Base interactions energy: -757.449 where: short stacking energy: -308.577 Base-Backbone interact. energy: -0.538 local terms energy: -329.894576 where: bonds (distance) C4'-P energy: -57.692 bonds (distance) P-C4' energy: -61.849 flat angles C4'-P-C4' energy: -73.836 flat angles P-C4'-P energy: -52.825 tors. eta vs tors. theta energy: -83.692 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -1067.521065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.521065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.450469 (E_RNA) where: Base-Base interactions energy: -739.765 where: short stacking energy: -283.632 Base-Backbone interact. energy: -1.035 local terms energy: -327.650582 where: bonds (distance) C4'-P energy: -69.264 bonds (distance) P-C4' energy: -67.944 flat angles C4'-P-C4' energy: -74.265 flat angles P-C4'-P energy: -37.167 tors. eta vs tors. theta energy: -79.010 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -1043.602957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.602957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.996616 (E_RNA) where: Base-Base interactions energy: -730.554 where: short stacking energy: -306.058 Base-Backbone interact. energy: 1.435 local terms energy: -315.877267 where: bonds (distance) C4'-P energy: -62.860 bonds (distance) P-C4' energy: -53.905 flat angles C4'-P-C4' energy: -77.080 flat angles P-C4'-P energy: -44.569 tors. eta vs tors. theta energy: -77.462 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1431.328442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.328442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.784676 (E_RNA) where: Base-Base interactions energy: -994.126 where: short stacking energy: -439.469 Base-Backbone interact. energy: 0.398 local terms energy: -438.057103 where: bonds (distance) C4'-P energy: -74.593 bonds (distance) P-C4' energy: -68.845 flat angles C4'-P-C4' energy: -95.698 flat angles P-C4'-P energy: -65.172 tors. eta vs tors. theta energy: -133.748 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -1367.177901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.177901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.326766 (E_RNA) where: Base-Base interactions energy: -940.406 where: short stacking energy: -423.777 Base-Backbone interact. energy: -0.753 local terms energy: -426.168360 where: bonds (distance) C4'-P energy: -68.088 bonds (distance) P-C4' energy: -77.283 flat angles C4'-P-C4' energy: -86.374 flat angles P-C4'-P energy: -63.840 tors. eta vs tors. theta energy: -130.584 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -1271.387516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.387516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.835809 (E_RNA) where: Base-Base interactions energy: -867.834 where: short stacking energy: -403.251 Base-Backbone interact. energy: -1.624 local terms energy: -402.377715 where: bonds (distance) C4'-P energy: -65.044 bonds (distance) P-C4' energy: -74.110 flat angles C4'-P-C4' energy: -85.966 flat angles P-C4'-P energy: -60.854 tors. eta vs tors. theta energy: -116.405 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -1265.545989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.545989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.149902 (E_RNA) where: Base-Base interactions energy: -878.978 where: short stacking energy: -404.196 Base-Backbone interact. energy: -1.444 local terms energy: -385.728139 where: bonds (distance) C4'-P energy: -75.274 bonds (distance) P-C4' energy: -58.063 flat angles C4'-P-C4' energy: -80.500 flat angles P-C4'-P energy: -56.312 tors. eta vs tors. theta energy: -115.579 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -1206.226742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.226742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.983823 (E_RNA) where: Base-Base interactions energy: -831.304 where: short stacking energy: -350.269 Base-Backbone interact. energy: -0.508 local terms energy: -375.171158 where: bonds (distance) C4'-P energy: -65.706 bonds (distance) P-C4' energy: -75.882 flat angles C4'-P-C4' energy: -80.874 flat angles P-C4'-P energy: -55.864 tors. eta vs tors. theta energy: -96.844 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -1163.027083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.027083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.086864 (E_RNA) where: Base-Base interactions energy: -798.342 where: short stacking energy: -339.590 Base-Backbone interact. energy: -1.034 local terms energy: -364.710795 where: bonds (distance) C4'-P energy: -57.120 bonds (distance) P-C4' energy: -77.636 flat angles C4'-P-C4' energy: -77.018 flat angles P-C4'-P energy: -55.360 tors. eta vs tors. theta energy: -97.577 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -1116.824055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.824055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.502061 (E_RNA) where: Base-Base interactions energy: -767.269 where: short stacking energy: -342.814 Base-Backbone interact. energy: -0.914 local terms energy: -349.319005 where: bonds (distance) C4'-P energy: -62.787 bonds (distance) P-C4' energy: -71.116 flat angles C4'-P-C4' energy: -77.440 flat angles P-C4'-P energy: -50.307 tors. eta vs tors. theta energy: -87.669 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -1088.792503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.792503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.224057 (E_RNA) where: Base-Base interactions energy: -767.956 where: short stacking energy: -320.813 Base-Backbone interact. energy: -1.960 local terms energy: -320.307863 where: bonds (distance) C4'-P energy: -62.547 bonds (distance) P-C4' energy: -60.056 flat angles C4'-P-C4' energy: -65.366 flat angles P-C4'-P energy: -44.857 tors. eta vs tors. theta energy: -87.482 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -1064.079352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.079352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.972191 (E_RNA) where: Base-Base interactions energy: -737.694 where: short stacking energy: -318.087 Base-Backbone interact. energy: -0.765 local terms energy: -327.512975 where: bonds (distance) C4'-P energy: -61.793 bonds (distance) P-C4' energy: -49.423 flat angles C4'-P-C4' energy: -73.297 flat angles P-C4'-P energy: -46.403 tors. eta vs tors. theta energy: -96.597 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -1043.885919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.885919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.166145 (E_RNA) where: Base-Base interactions energy: -745.048 where: short stacking energy: -323.945 Base-Backbone interact. energy: -0.784 local terms energy: -299.334210 where: bonds (distance) C4'-P energy: -49.020 bonds (distance) P-C4' energy: -65.272 flat angles C4'-P-C4' energy: -66.762 flat angles P-C4'-P energy: -37.183 tors. eta vs tors. theta energy: -81.098 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1431.766326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.766326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.248720 (E_RNA) where: Base-Base interactions energy: -991.878 where: short stacking energy: -447.737 Base-Backbone interact. energy: -0.215 local terms energy: -440.155971 where: bonds (distance) C4'-P energy: -78.060 bonds (distance) P-C4' energy: -74.115 flat angles C4'-P-C4' energy: -83.714 flat angles P-C4'-P energy: -67.215 tors. eta vs tors. theta energy: -137.051 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -1358.217360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.217360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.147462 (E_RNA) where: Base-Base interactions energy: -930.341 where: short stacking energy: -421.775 Base-Backbone interact. energy: -0.467 local terms energy: -428.339295 where: bonds (distance) C4'-P energy: -69.886 bonds (distance) P-C4' energy: -76.747 flat angles C4'-P-C4' energy: -86.529 flat angles P-C4'-P energy: -66.369 tors. eta vs tors. theta energy: -128.808 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -1288.826466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.826466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.875150 (E_RNA) where: Base-Base interactions energy: -881.377 where: short stacking energy: -405.264 Base-Backbone interact. energy: -0.844 local terms energy: -407.654598 where: bonds (distance) C4'-P energy: -72.290 bonds (distance) P-C4' energy: -65.279 flat angles C4'-P-C4' energy: -80.216 flat angles P-C4'-P energy: -63.957 tors. eta vs tors. theta energy: -125.912 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -1259.879347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.879347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.414045 (E_RNA) where: Base-Base interactions energy: -866.703 where: short stacking energy: -379.517 Base-Backbone interact. energy: -2.339 local terms energy: -391.371886 where: bonds (distance) C4'-P energy: -65.315 bonds (distance) P-C4' energy: -70.142 flat angles C4'-P-C4' energy: -86.877 flat angles P-C4'-P energy: -58.861 tors. eta vs tors. theta energy: -110.177 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -1200.301108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.301108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.028456 (E_RNA) where: Base-Base interactions energy: -835.716 where: short stacking energy: -343.273 Base-Backbone interact. energy: 1.255 local terms energy: -366.567304 where: bonds (distance) C4'-P energy: -63.498 bonds (distance) P-C4' energy: -72.177 flat angles C4'-P-C4' energy: -77.756 flat angles P-C4'-P energy: -57.572 tors. eta vs tors. theta energy: -95.565 Dist. restrs. and SS energy: 0.727 (S_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: 399 Temperature: 1.150000 Total energy: -1175.756334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.756334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.509399 (E_RNA) where: Base-Base interactions energy: -819.998 where: short stacking energy: -347.430 Base-Backbone interact. energy: -0.793 local terms energy: -355.718021 where: bonds (distance) C4'-P energy: -65.453 bonds (distance) P-C4' energy: -61.383 flat angles C4'-P-C4' energy: -78.252 flat angles P-C4'-P energy: -44.164 tors. eta vs tors. theta energy: -106.466 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -1103.242875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.242875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.072829 (E_RNA) where: Base-Base interactions energy: -759.822 where: short stacking energy: -324.870 Base-Backbone interact. energy: -1.620 local terms energy: -342.630387 where: bonds (distance) C4'-P energy: -69.325 bonds (distance) P-C4' energy: -56.620 flat angles C4'-P-C4' energy: -74.368 flat angles P-C4'-P energy: -46.130 tors. eta vs tors. theta energy: -96.187 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -1062.978685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.978685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.598487 (E_RNA) where: Base-Base interactions energy: -729.235 where: short stacking energy: -315.132 Base-Backbone interact. energy: -3.237 local terms energy: -332.126224 where: bonds (distance) C4'-P energy: -63.280 bonds (distance) P-C4' energy: -57.576 flat angles C4'-P-C4' energy: -72.570 flat angles P-C4'-P energy: -49.616 tors. eta vs tors. theta energy: -89.083 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -1038.322183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.322183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.229185 (E_RNA) where: Base-Base interactions energy: -724.721 where: short stacking energy: -300.029 Base-Backbone interact. energy: -2.070 local terms energy: -312.438433 where: bonds (distance) C4'-P energy: -58.076 bonds (distance) P-C4' energy: -61.809 flat angles C4'-P-C4' energy: -61.823 flat angles P-C4'-P energy: -48.612 tors. eta vs tors. theta energy: -82.119 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -984.995221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.995221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.999709 (E_RNA) where: Base-Base interactions energy: -685.946 where: short stacking energy: -266.207 Base-Backbone interact. energy: -0.900 local terms energy: -299.153220 where: bonds (distance) C4'-P energy: -58.844 bonds (distance) P-C4' energy: -63.087 flat angles C4'-P-C4' energy: -74.241 flat angles P-C4'-P energy: -32.538 tors. eta vs tors. theta energy: -70.443 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1412.856392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.856392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.850334 (E_RNA) where: Base-Base interactions energy: -966.576 where: short stacking energy: -434.133 Base-Backbone interact. energy: -1.299 local terms energy: -445.975463 where: bonds (distance) C4'-P energy: -80.590 bonds (distance) P-C4' energy: -78.311 flat angles C4'-P-C4' energy: -87.072 flat angles P-C4'-P energy: -64.788 tors. eta vs tors. theta energy: -135.215 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -1343.440795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.440795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.947407 (E_RNA) where: Base-Base interactions energy: -931.498 where: short stacking energy: -412.054 Base-Backbone interact. energy: -0.447 local terms energy: -412.002930 where: bonds (distance) C4'-P energy: -73.376 bonds (distance) P-C4' energy: -80.954 flat angles C4'-P-C4' energy: -84.178 flat angles P-C4'-P energy: -48.165 tors. eta vs tors. theta energy: -125.331 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -1309.066500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.066500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.647386 (E_RNA) where: Base-Base interactions energy: -894.688 where: short stacking energy: -392.548 Base-Backbone interact. energy: -0.035 local terms energy: -414.924253 where: bonds (distance) C4'-P energy: -68.650 bonds (distance) P-C4' energy: -77.895 flat angles C4'-P-C4' energy: -91.412 flat angles P-C4'-P energy: -59.734 tors. eta vs tors. theta energy: -117.233 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -1234.117235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.117235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.842500 (E_RNA) where: Base-Base interactions energy: -846.731 where: short stacking energy: -355.195 Base-Backbone interact. energy: -1.735 local terms energy: -386.376768 where: bonds (distance) C4'-P energy: -75.599 bonds (distance) P-C4' energy: -75.165 flat angles C4'-P-C4' energy: -77.183 flat angles P-C4'-P energy: -53.267 tors. eta vs tors. theta energy: -105.163 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -1220.757157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.757157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.202274 (E_RNA) where: Base-Base interactions energy: -839.408 where: short stacking energy: -361.852 Base-Backbone interact. energy: -0.698 local terms energy: -381.095774 where: bonds (distance) C4'-P energy: -72.659 bonds (distance) P-C4' energy: -78.977 flat angles C4'-P-C4' energy: -76.403 flat angles P-C4'-P energy: -51.389 tors. eta vs tors. theta energy: -101.668 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -1161.193776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.193776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.973615 (E_RNA) where: Base-Base interactions energy: -795.436 where: short stacking energy: -331.152 Base-Backbone interact. energy: -0.831 local terms energy: -365.706117 where: bonds (distance) C4'-P energy: -47.027 bonds (distance) P-C4' energy: -79.928 flat angles C4'-P-C4' energy: -82.629 flat angles P-C4'-P energy: -56.175 tors. eta vs tors. theta energy: -99.948 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -1091.769686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.769686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.695299 (E_RNA) where: Base-Base interactions energy: -767.779 where: short stacking energy: -333.786 Base-Backbone interact. energy: -0.659 local terms energy: -324.256968 where: bonds (distance) C4'-P energy: -54.857 bonds (distance) P-C4' energy: -46.830 flat angles C4'-P-C4' energy: -86.010 flat angles P-C4'-P energy: -45.343 tors. eta vs tors. theta energy: -91.217 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -1088.284669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.284669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.007567 (E_RNA) where: Base-Base interactions energy: -771.700 where: short stacking energy: -322.441 Base-Backbone interact. energy: -0.769 local terms energy: -316.538515 where: bonds (distance) C4'-P energy: -67.367 bonds (distance) P-C4' energy: -67.173 flat angles C4'-P-C4' energy: -64.107 flat angles P-C4'-P energy: -33.951 tors. eta vs tors. theta energy: -83.941 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -1054.288938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.288938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.078637 (E_RNA) where: Base-Base interactions energy: -737.991 where: short stacking energy: -311.867 Base-Backbone interact. energy: 1.630 local terms energy: -318.717595 where: bonds (distance) C4'-P energy: -61.188 bonds (distance) P-C4' energy: -73.903 flat angles C4'-P-C4' energy: -66.595 flat angles P-C4'-P energy: -42.430 tors. eta vs tors. theta energy: -74.601 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -971.228574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.228574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.244956 (E_RNA) where: Base-Base interactions energy: -664.683 where: short stacking energy: -260.208 Base-Backbone interact. energy: -1.090 local terms energy: -306.471982 where: bonds (distance) C4'-P energy: -67.720 bonds (distance) P-C4' energy: -69.474 flat angles C4'-P-C4' energy: -59.689 flat angles P-C4'-P energy: -41.226 tors. eta vs tors. theta energy: -68.362 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -1423.014145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.014145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.940018 (E_RNA) where: Base-Base interactions energy: -974.359 where: short stacking energy: -438.272 Base-Backbone interact. energy: -0.328 local terms energy: -449.252935 where: bonds (distance) C4'-P energy: -72.013 bonds (distance) P-C4' energy: -82.152 flat angles C4'-P-C4' energy: -90.775 flat angles P-C4'-P energy: -63.037 tors. eta vs tors. theta energy: -141.277 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -1359.370546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.370546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.378175 (E_RNA) where: Base-Base interactions energy: -940.108 where: short stacking energy: -439.913 Base-Backbone interact. energy: -0.790 local terms energy: -419.479364 where: bonds (distance) C4'-P energy: -72.551 bonds (distance) P-C4' energy: -71.375 flat angles C4'-P-C4' energy: -89.984 flat angles P-C4'-P energy: -56.405 tors. eta vs tors. theta energy: -129.164 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -1294.923965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.923965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.454018 (E_RNA) where: Base-Base interactions energy: -888.932 where: short stacking energy: -394.957 Base-Backbone interact. energy: -2.131 local terms energy: -404.391366 where: bonds (distance) C4'-P energy: -68.326 bonds (distance) P-C4' energy: -84.197 flat angles C4'-P-C4' energy: -77.613 flat angles P-C4'-P energy: -55.378 tors. eta vs tors. theta energy: -118.877 Dist. restrs. and SS energy: 0.530 (S_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: 401 Temperature: 1.050000 Total energy: -1210.234440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.234440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.582148 (E_RNA) where: Base-Base interactions energy: -830.653 where: short stacking energy: -371.681 Base-Backbone interact. energy: -1.338 local terms energy: -379.591466 where: bonds (distance) C4'-P energy: -66.723 bonds (distance) P-C4' energy: -68.958 flat angles C4'-P-C4' energy: -76.973 flat angles P-C4'-P energy: -58.414 tors. eta vs tors. theta energy: -108.524 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -1190.996268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.996268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.359516 (E_RNA) where: Base-Base interactions energy: -808.980 where: short stacking energy: -339.333 Base-Backbone interact. energy: -0.681 local terms energy: -381.698206 where: bonds (distance) C4'-P energy: -71.212 bonds (distance) P-C4' energy: -81.348 flat angles C4'-P-C4' energy: -82.482 flat angles P-C4'-P energy: -51.243 tors. eta vs tors. theta energy: -95.413 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -1118.032721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.032721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.733436 (E_RNA) where: Base-Base interactions energy: -772.738 where: short stacking energy: -336.466 Base-Backbone interact. energy: 0.392 local terms energy: -346.387086 where: bonds (distance) C4'-P energy: -61.016 bonds (distance) P-C4' energy: -77.696 flat angles C4'-P-C4' energy: -76.700 flat angles P-C4'-P energy: -37.619 tors. eta vs tors. theta energy: -93.356 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -1155.744537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.744537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.542563 (E_RNA) where: Base-Base interactions energy: -784.816 where: short stacking energy: -331.863 Base-Backbone interact. energy: 0.464 local terms energy: -372.190236 where: bonds (distance) C4'-P energy: -72.199 bonds (distance) P-C4' energy: -77.020 flat angles C4'-P-C4' energy: -77.889 flat angles P-C4'-P energy: -54.041 tors. eta vs tors. theta energy: -91.042 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -1082.379249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.379249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.103210 (E_RNA) where: Base-Base interactions energy: -753.142 where: short stacking energy: -305.178 Base-Backbone interact. energy: -0.519 local terms energy: -329.442209 where: bonds (distance) C4'-P energy: -68.100 bonds (distance) P-C4' energy: -68.117 flat angles C4'-P-C4' energy: -66.433 flat angles P-C4'-P energy: -45.599 tors. eta vs tors. theta energy: -81.193 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -1038.884542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.884542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.921369 (E_RNA) where: Base-Base interactions energy: -743.900 where: short stacking energy: -301.504 Base-Backbone interact. energy: 2.273 local terms energy: -298.294666 where: bonds (distance) C4'-P energy: -55.861 bonds (distance) P-C4' energy: -67.619 flat angles C4'-P-C4' energy: -73.326 flat angles P-C4'-P energy: -29.993 tors. eta vs tors. theta energy: -71.496 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -998.493074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.493074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.472634 (E_RNA) where: Base-Base interactions energy: -707.130 where: short stacking energy: -291.943 Base-Backbone interact. energy: -1.452 local terms energy: -292.890551 where: bonds (distance) C4'-P energy: -53.464 bonds (distance) P-C4' energy: -66.958 flat angles C4'-P-C4' energy: -53.736 flat angles P-C4'-P energy: -32.169 tors. eta vs tors. theta energy: -86.564 Dist. restrs. and SS energy: 2.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1395.408709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.408709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.765544 (E_RNA) where: Base-Base interactions energy: -955.833 where: short stacking energy: -424.838 Base-Backbone interact. energy: 0.286 local terms energy: -440.218267 where: bonds (distance) C4'-P energy: -73.191 bonds (distance) P-C4' energy: -77.820 flat angles C4'-P-C4' energy: -94.170 flat angles P-C4'-P energy: -66.861 tors. eta vs tors. theta energy: -128.176 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -1343.040232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.040232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.292996 (E_RNA) where: Base-Base interactions energy: -928.945 where: short stacking energy: -405.870 Base-Backbone interact. energy: -1.095 local terms energy: -414.252899 where: bonds (distance) C4'-P energy: -79.198 bonds (distance) P-C4' energy: -71.145 flat angles C4'-P-C4' energy: -89.720 flat angles P-C4'-P energy: -55.020 tors. eta vs tors. theta energy: -119.171 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -1246.922115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.922115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.780112 (E_RNA) where: Base-Base interactions energy: -867.214 where: short stacking energy: -376.201 Base-Backbone interact. energy: -1.476 local terms energy: -379.090040 where: bonds (distance) C4'-P energy: -67.257 bonds (distance) P-C4' energy: -77.151 flat angles C4'-P-C4' energy: -85.555 flat angles P-C4'-P energy: -49.669 tors. eta vs tors. theta energy: -99.458 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -1219.110564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.110564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.575562 (E_RNA) where: Base-Base interactions energy: -848.543 where: short stacking energy: -370.336 Base-Backbone interact. energy: -2.336 local terms energy: -368.696983 where: bonds (distance) C4'-P energy: -71.423 bonds (distance) P-C4' energy: -51.197 flat angles C4'-P-C4' energy: -84.916 flat angles P-C4'-P energy: -52.842 tors. eta vs tors. theta energy: -108.319 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -1183.138388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.138388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.598364 (E_RNA) where: Base-Base interactions energy: -824.288 where: short stacking energy: -358.004 Base-Backbone interact. energy: -1.523 local terms energy: -357.787064 where: bonds (distance) C4'-P energy: -63.815 bonds (distance) P-C4' energy: -80.126 flat angles C4'-P-C4' energy: -67.046 flat angles P-C4'-P energy: -51.678 tors. eta vs tors. theta energy: -95.122 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -1117.793321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.793321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.539392 (E_RNA) where: Base-Base interactions energy: -788.700 where: short stacking energy: -340.254 Base-Backbone interact. energy: 1.401 local terms energy: -331.241011 where: bonds (distance) C4'-P energy: -59.629 bonds (distance) P-C4' energy: -55.682 flat angles C4'-P-C4' energy: -71.913 flat angles P-C4'-P energy: -48.192 tors. eta vs tors. theta energy: -95.824 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -1142.359326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.359326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.799626 (E_RNA) where: Base-Base interactions energy: -789.391 where: short stacking energy: -351.116 Base-Backbone interact. energy: -1.047 local terms energy: -353.361939 where: bonds (distance) C4'-P energy: -69.369 bonds (distance) P-C4' energy: -55.571 flat angles C4'-P-C4' energy: -70.398 flat angles P-C4'-P energy: -48.092 tors. eta vs tors. theta energy: -109.931 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -1061.217235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.217235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.168927 (E_RNA) where: Base-Base interactions energy: -737.152 where: short stacking energy: -296.354 Base-Backbone interact. energy: -1.774 local terms energy: -323.242688 where: bonds (distance) C4'-P energy: -63.294 bonds (distance) P-C4' energy: -70.974 flat angles C4'-P-C4' energy: -66.107 flat angles P-C4'-P energy: -46.089 tors. eta vs tors. theta energy: -76.780 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -1055.944264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.944264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.090580 (E_RNA) where: Base-Base interactions energy: -732.420 where: short stacking energy: -311.897 Base-Backbone interact. energy: -1.616 local terms energy: -323.054213 where: bonds (distance) C4'-P energy: -50.418 bonds (distance) P-C4' energy: -56.395 flat angles C4'-P-C4' energy: -76.086 flat angles P-C4'-P energy: -56.747 tors. eta vs tors. theta energy: -83.409 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -1016.187874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.187874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.338431 (E_RNA) where: Base-Base interactions energy: -689.124 where: short stacking energy: -280.563 Base-Backbone interact. energy: 1.500 local terms energy: -329.714806 where: bonds (distance) C4'-P energy: -56.631 bonds (distance) P-C4' energy: -71.647 flat angles C4'-P-C4' energy: -79.594 flat angles P-C4'-P energy: -45.207 tors. eta vs tors. theta energy: -76.636 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1408.788744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.788744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.340609 (E_RNA) where: Base-Base interactions energy: -979.511 where: short stacking energy: -425.052 Base-Backbone interact. energy: -2.410 local terms energy: -427.419612 where: bonds (distance) C4'-P energy: -75.813 bonds (distance) P-C4' energy: -73.648 flat angles C4'-P-C4' energy: -93.085 flat angles P-C4'-P energy: -60.079 tors. eta vs tors. theta energy: -124.795 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -1352.425310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.425310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.716176 (E_RNA) where: Base-Base interactions energy: -933.699 where: short stacking energy: -420.591 Base-Backbone interact. energy: -0.881 local terms energy: -420.136688 where: bonds (distance) C4'-P energy: -77.298 bonds (distance) P-C4' energy: -73.279 flat angles C4'-P-C4' energy: -81.491 flat angles P-C4'-P energy: -65.226 tors. eta vs tors. theta energy: -122.842 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -1267.238410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.238410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.081073 (E_RNA) where: Base-Base interactions energy: -874.556 where: short stacking energy: -403.010 Base-Backbone interact. energy: -0.127 local terms energy: -394.397328 where: bonds (distance) C4'-P energy: -79.760 bonds (distance) P-C4' energy: -65.227 flat angles C4'-P-C4' energy: -77.273 flat angles P-C4'-P energy: -57.514 tors. eta vs tors. theta energy: -114.623 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -1239.067582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.067582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.992560 (E_RNA) where: Base-Base interactions energy: -869.157 where: short stacking energy: -372.296 Base-Backbone interact. energy: -1.024 local terms energy: -370.810996 where: bonds (distance) C4'-P energy: -70.207 bonds (distance) P-C4' energy: -61.987 flat angles C4'-P-C4' energy: -82.408 flat angles P-C4'-P energy: -47.920 tors. eta vs tors. theta energy: -108.289 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -1190.100210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.100210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.375733 (E_RNA) where: Base-Base interactions energy: -807.624 where: short stacking energy: -347.984 Base-Backbone interact. energy: -0.529 local terms energy: -383.222517 where: bonds (distance) C4'-P energy: -75.383 bonds (distance) P-C4' energy: -73.229 flat angles C4'-P-C4' energy: -77.973 flat angles P-C4'-P energy: -60.784 tors. eta vs tors. theta energy: -95.854 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -1164.417319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.417319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.699802 (E_RNA) where: Base-Base interactions energy: -806.044 where: short stacking energy: -339.565 Base-Backbone interact. energy: -2.495 local terms energy: -356.160530 where: bonds (distance) C4'-P energy: -59.821 bonds (distance) P-C4' energy: -60.315 flat angles C4'-P-C4' energy: -85.551 flat angles P-C4'-P energy: -58.806 tors. eta vs tors. theta energy: -91.667 Dist. restrs. and SS energy: 0.282 (S_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: 403 Temperature: 1.200000 Total energy: -1119.432459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.432459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.737489 (E_RNA) where: Base-Base interactions energy: -778.732 where: short stacking energy: -330.440 Base-Backbone interact. energy: -1.606 local terms energy: -340.399910 where: bonds (distance) C4'-P energy: -64.215 bonds (distance) P-C4' energy: -60.087 flat angles C4'-P-C4' energy: -68.708 flat angles P-C4'-P energy: -57.020 tors. eta vs tors. theta energy: -90.370 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -1097.289860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.289860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.980921 (E_RNA) where: Base-Base interactions energy: -780.662 where: short stacking energy: -312.941 Base-Backbone interact. energy: 0.414 local terms energy: -317.732828 where: bonds (distance) C4'-P energy: -65.646 bonds (distance) P-C4' energy: -65.385 flat angles C4'-P-C4' energy: -62.696 flat angles P-C4'-P energy: -42.494 tors. eta vs tors. theta energy: -81.512 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -995.845809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.845809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.617772 (E_RNA) where: Base-Base interactions energy: -683.845 where: short stacking energy: -282.048 Base-Backbone interact. energy: -0.390 local terms energy: -314.382927 where: bonds (distance) C4'-P energy: -58.243 bonds (distance) P-C4' energy: -73.577 flat angles C4'-P-C4' energy: -76.449 flat angles P-C4'-P energy: -44.390 tors. eta vs tors. theta energy: -61.724 Dist. restrs. and SS energy: 2.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -1041.753870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.753870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.571470 (E_RNA) where: Base-Base interactions energy: -713.024 where: short stacking energy: -293.378 Base-Backbone interact. energy: 1.853 local terms energy: -331.400432 where: bonds (distance) C4'-P energy: -56.406 bonds (distance) P-C4' energy: -66.700 flat angles C4'-P-C4' energy: -74.339 flat angles P-C4'-P energy: -54.297 tors. eta vs tors. theta energy: -79.658 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1417.878151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.878151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.995964 (E_RNA) where: Base-Base interactions energy: -979.976 where: short stacking energy: -423.742 Base-Backbone interact. energy: 0.868 local terms energy: -438.887710 where: bonds (distance) C4'-P energy: -81.125 bonds (distance) P-C4' energy: -73.374 flat angles C4'-P-C4' energy: -90.524 flat angles P-C4'-P energy: -61.685 tors. eta vs tors. theta energy: -132.179 Dist. restrs. and SS energy: 0.118 (S_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: 404 Temperature: 0.950000 Total energy: -1334.147367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.147367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.937364 (E_RNA) where: Base-Base interactions energy: -915.445 where: short stacking energy: -406.070 Base-Backbone interact. energy: -0.222 local terms energy: -420.270412 where: bonds (distance) C4'-P energy: -73.884 bonds (distance) P-C4' energy: -66.139 flat angles C4'-P-C4' energy: -92.382 flat angles P-C4'-P energy: -63.426 tors. eta vs tors. theta energy: -124.439 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -1296.104218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.104218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.911528 (E_RNA) where: Base-Base interactions energy: -896.859 where: short stacking energy: -405.908 Base-Backbone interact. energy: -0.246 local terms energy: -399.806775 where: bonds (distance) C4'-P energy: -73.007 bonds (distance) P-C4' energy: -71.058 flat angles C4'-P-C4' energy: -73.043 flat angles P-C4'-P energy: -62.567 tors. eta vs tors. theta energy: -120.133 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -1241.162565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.162565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.417516 (E_RNA) where: Base-Base interactions energy: -858.587 where: short stacking energy: -375.320 Base-Backbone interact. energy: -1.410 local terms energy: -382.421137 where: bonds (distance) C4'-P energy: -61.551 bonds (distance) P-C4' energy: -77.353 flat angles C4'-P-C4' energy: -79.305 flat angles P-C4'-P energy: -55.973 tors. eta vs tors. theta energy: -108.239 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -1176.918948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.918948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.016608 (E_RNA) where: Base-Base interactions energy: -815.119 where: short stacking energy: -352.121 Base-Backbone interact. energy: 0.270 local terms energy: -363.166942 where: bonds (distance) C4'-P energy: -66.337 bonds (distance) P-C4' energy: -70.344 flat angles C4'-P-C4' energy: -75.975 flat angles P-C4'-P energy: -53.704 tors. eta vs tors. theta energy: -96.807 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -1154.805672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.805672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.545387 (E_RNA) where: Base-Base interactions energy: -786.274 where: short stacking energy: -343.868 Base-Backbone interact. energy: -0.602 local terms energy: -368.669163 where: bonds (distance) C4'-P energy: -61.107 bonds (distance) P-C4' energy: -72.924 flat angles C4'-P-C4' energy: -77.606 flat angles P-C4'-P energy: -53.444 tors. eta vs tors. theta energy: -103.588 Dist. restrs. and SS energy: 0.740 (S_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: 404 Temperature: 1.200000 Total energy: -1113.956608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.956608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.345294 (E_RNA) where: Base-Base interactions energy: -775.761 where: short stacking energy: -327.661 Base-Backbone interact. energy: -2.024 local terms energy: -337.560804 where: bonds (distance) C4'-P energy: -53.695 bonds (distance) P-C4' energy: -70.214 flat angles C4'-P-C4' energy: -74.229 flat angles P-C4'-P energy: -54.579 tors. eta vs tors. theta energy: -84.845 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -1104.133900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.133900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.070050 (E_RNA) where: Base-Base interactions energy: -752.797 where: short stacking energy: -319.582 Base-Backbone interact. energy: 0.134 local terms energy: -352.407716 where: bonds (distance) C4'-P energy: -64.784 bonds (distance) P-C4' energy: -65.475 flat angles C4'-P-C4' energy: -82.465 flat angles P-C4'-P energy: -51.398 tors. eta vs tors. theta energy: -88.286 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -1088.708031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.708031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.447242 (E_RNA) where: Base-Base interactions energy: -756.858 where: short stacking energy: -340.204 Base-Backbone interact. energy: 2.088 local terms energy: -335.676953 where: bonds (distance) C4'-P energy: -58.005 bonds (distance) P-C4' energy: -67.282 flat angles C4'-P-C4' energy: -67.705 flat angles P-C4'-P energy: -46.101 tors. eta vs tors. theta energy: -96.582 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -956.651585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.651585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.228556 (E_RNA) where: Base-Base interactions energy: -674.765 where: short stacking energy: -270.169 Base-Backbone interact. energy: -0.648 local terms energy: -283.815220 where: bonds (distance) C4'-P energy: -53.305 bonds (distance) P-C4' energy: -62.332 flat angles C4'-P-C4' energy: -58.670 flat angles P-C4'-P energy: -46.320 tors. eta vs tors. theta energy: -63.187 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1407.839155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.839155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.481105 (E_RNA) where: Base-Base interactions energy: -984.224 where: short stacking energy: -441.940 Base-Backbone interact. energy: -1.203 local terms energy: -423.053972 where: bonds (distance) C4'-P energy: -73.966 bonds (distance) P-C4' energy: -67.133 flat angles C4'-P-C4' energy: -84.493 flat angles P-C4'-P energy: -62.216 tors. eta vs tors. theta energy: -135.246 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -1353.809967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.809967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.334475 (E_RNA) where: Base-Base interactions energy: -938.795 where: short stacking energy: -422.514 Base-Backbone interact. energy: -0.635 local terms energy: -415.904496 where: bonds (distance) C4'-P energy: -64.790 bonds (distance) P-C4' energy: -70.416 flat angles C4'-P-C4' energy: -93.912 flat angles P-C4'-P energy: -58.727 tors. eta vs tors. theta energy: -128.059 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -1268.931833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.931833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.847468 (E_RNA) where: Base-Base interactions energy: -862.170 where: short stacking energy: -377.938 Base-Backbone interact. energy: -0.965 local terms energy: -406.712922 where: bonds (distance) C4'-P energy: -79.649 bonds (distance) P-C4' energy: -77.602 flat angles C4'-P-C4' energy: -84.472 flat angles P-C4'-P energy: -55.567 tors. eta vs tors. theta energy: -109.423 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -1271.569944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.569944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.333368 (E_RNA) where: Base-Base interactions energy: -868.300 where: short stacking energy: -375.145 Base-Backbone interact. energy: -0.936 local terms energy: -403.097489 where: bonds (distance) C4'-P energy: -72.840 bonds (distance) P-C4' energy: -77.002 flat angles C4'-P-C4' energy: -80.695 flat angles P-C4'-P energy: -60.647 tors. eta vs tors. theta energy: -111.914 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -1168.916014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.916014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.638474 (E_RNA) where: Base-Base interactions energy: -825.182 where: short stacking energy: -353.290 Base-Backbone interact. energy: -2.000 local terms energy: -342.456135 where: bonds (distance) C4'-P energy: -68.046 bonds (distance) P-C4' energy: -67.306 flat angles C4'-P-C4' energy: -69.529 flat angles P-C4'-P energy: -44.745 tors. eta vs tors. theta energy: -92.831 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -1131.345724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.345724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.379377 (E_RNA) where: Base-Base interactions energy: -791.887 where: short stacking energy: -340.962 Base-Backbone interact. energy: -0.587 local terms energy: -339.905063 where: bonds (distance) C4'-P energy: -64.365 bonds (distance) P-C4' energy: -67.606 flat angles C4'-P-C4' energy: -71.830 flat angles P-C4'-P energy: -51.863 tors. eta vs tors. theta energy: -84.241 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -1106.274497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.274497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.221324 (E_RNA) where: Base-Base interactions energy: -767.005 where: short stacking energy: -333.314 Base-Backbone interact. energy: 1.245 local terms energy: -341.461439 where: bonds (distance) C4'-P energy: -52.560 bonds (distance) P-C4' energy: -69.755 flat angles C4'-P-C4' energy: -71.964 flat angles P-C4'-P energy: -56.671 tors. eta vs tors. theta energy: -90.512 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -1103.757906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.757906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.362815 (E_RNA) where: Base-Base interactions energy: -774.654 where: short stacking energy: -325.115 Base-Backbone interact. energy: -1.673 local terms energy: -328.035288 where: bonds (distance) C4'-P energy: -45.712 bonds (distance) P-C4' energy: -64.833 flat angles C4'-P-C4' energy: -75.769 flat angles P-C4'-P energy: -48.123 tors. eta vs tors. theta energy: -93.598 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -1060.242083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.242083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.922361 (E_RNA) where: Base-Base interactions energy: -738.406 where: short stacking energy: -290.409 Base-Backbone interact. energy: -1.624 local terms energy: -321.891846 where: bonds (distance) C4'-P energy: -64.371 bonds (distance) P-C4' energy: -65.123 flat angles C4'-P-C4' energy: -62.262 flat angles P-C4'-P energy: -47.261 tors. eta vs tors. theta energy: -82.875 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -962.913954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.913954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.433657 (E_RNA) where: Base-Base interactions energy: -683.250 where: short stacking energy: -278.716 Base-Backbone interact. energy: -0.908 local terms energy: -287.275768 where: bonds (distance) C4'-P energy: -48.732 bonds (distance) P-C4' energy: -50.943 flat angles C4'-P-C4' energy: -69.806 flat angles P-C4'-P energy: -51.589 tors. eta vs tors. theta energy: -66.205 Dist. restrs. and SS energy: 8.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -1392.680206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.680206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.296180 (E_RNA) where: Base-Base interactions energy: -970.788 where: short stacking energy: -434.885 Base-Backbone interact. energy: -1.751 local terms energy: -420.757791 where: bonds (distance) C4'-P energy: -69.609 bonds (distance) P-C4' energy: -76.276 flat angles C4'-P-C4' energy: -88.737 flat angles P-C4'-P energy: -54.539 tors. eta vs tors. theta energy: -131.595 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -1343.951750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.951750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.443015 (E_RNA) where: Base-Base interactions energy: -936.496 where: short stacking energy: -410.292 Base-Backbone interact. energy: -0.687 local terms energy: -407.260050 where: bonds (distance) C4'-P energy: -74.901 bonds (distance) P-C4' energy: -69.967 flat angles C4'-P-C4' energy: -82.605 flat angles P-C4'-P energy: -56.096 tors. eta vs tors. theta energy: -123.692 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -1263.128781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.128781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.661408 (E_RNA) where: Base-Base interactions energy: -869.164 where: short stacking energy: -378.512 Base-Backbone interact. energy: 2.115 local terms energy: -396.612343 where: bonds (distance) C4'-P energy: -71.350 bonds (distance) P-C4' energy: -81.703 flat angles C4'-P-C4' energy: -75.419 flat angles P-C4'-P energy: -58.377 tors. eta vs tors. theta energy: -109.763 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -1247.449513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.449513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.163990 (E_RNA) where: Base-Base interactions energy: -869.229 where: short stacking energy: -386.292 Base-Backbone interact. energy: -0.700 local terms energy: -379.235185 where: bonds (distance) C4'-P energy: -73.379 bonds (distance) P-C4' energy: -61.738 flat angles C4'-P-C4' energy: -78.110 flat angles P-C4'-P energy: -56.640 tors. eta vs tors. theta energy: -109.368 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -1162.526744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.526744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.347244 (E_RNA) where: Base-Base interactions energy: -793.435 where: short stacking energy: -334.859 Base-Backbone interact. energy: -1.361 local terms energy: -368.551381 where: bonds (distance) C4'-P energy: -76.761 bonds (distance) P-C4' energy: -64.775 flat angles C4'-P-C4' energy: -73.497 flat angles P-C4'-P energy: -59.807 tors. eta vs tors. theta energy: -93.711 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -1141.927203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.927203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.724115 (E_RNA) where: Base-Base interactions energy: -772.893 where: short stacking energy: -320.466 Base-Backbone interact. energy: -0.478 local terms energy: -369.353498 where: bonds (distance) C4'-P energy: -73.693 bonds (distance) P-C4' energy: -71.562 flat angles C4'-P-C4' energy: -72.689 flat angles P-C4'-P energy: -58.778 tors. eta vs tors. theta energy: -92.632 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -1104.373500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.373500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.162208 (E_RNA) where: Base-Base interactions energy: -759.295 where: short stacking energy: -328.809 Base-Backbone interact. energy: 1.050 local terms energy: -346.917334 where: bonds (distance) C4'-P energy: -65.213 bonds (distance) P-C4' energy: -58.730 flat angles C4'-P-C4' energy: -81.452 flat angles P-C4'-P energy: -46.368 tors. eta vs tors. theta energy: -95.155 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -1096.213876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.213876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.669197 (E_RNA) where: Base-Base interactions energy: -773.505 where: short stacking energy: -318.855 Base-Backbone interact. energy: -0.646 local terms energy: -322.518709 where: bonds (distance) C4'-P energy: -58.620 bonds (distance) P-C4' energy: -59.692 flat angles C4'-P-C4' energy: -73.155 flat angles P-C4'-P energy: -42.936 tors. eta vs tors. theta energy: -88.115 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -1060.604642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.604642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.294642 (E_RNA) where: Base-Base interactions energy: -737.171 where: short stacking energy: -315.103 Base-Backbone interact. energy: -0.940 local terms energy: -323.183907 where: bonds (distance) C4'-P energy: -58.406 bonds (distance) P-C4' energy: -73.151 flat angles C4'-P-C4' energy: -72.493 flat angles P-C4'-P energy: -41.335 tors. eta vs tors. theta energy: -77.800 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -962.019466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.019466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.195326 (E_RNA) where: Base-Base interactions energy: -660.979 where: short stacking energy: -264.156 Base-Backbone interact. energy: -0.525 local terms energy: -304.690696 where: bonds (distance) C4'-P energy: -64.073 bonds (distance) P-C4' energy: -61.662 flat angles C4'-P-C4' energy: -65.007 flat angles P-C4'-P energy: -45.105 tors. eta vs tors. theta energy: -68.843 Dist. restrs. and SS energy: 4.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -1406.447184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.447184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.126414 (E_RNA) where: Base-Base interactions energy: -969.124 where: short stacking energy: -431.400 Base-Backbone interact. energy: -1.561 local terms energy: -436.441057 where: bonds (distance) C4'-P energy: -73.439 bonds (distance) P-C4' energy: -83.261 flat angles C4'-P-C4' energy: -84.360 flat angles P-C4'-P energy: -63.209 tors. eta vs tors. theta energy: -132.173 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -1348.267012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.267012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.947698 (E_RNA) where: Base-Base interactions energy: -935.215 where: short stacking energy: -416.343 Base-Backbone interact. energy: -1.157 local terms energy: -412.575297 where: bonds (distance) C4'-P energy: -67.554 bonds (distance) P-C4' energy: -81.259 flat angles C4'-P-C4' energy: -85.583 flat angles P-C4'-P energy: -55.110 tors. eta vs tors. theta energy: -123.069 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -1281.410343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.410343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.025540 (E_RNA) where: Base-Base interactions energy: -884.003 where: short stacking energy: -383.404 Base-Backbone interact. energy: -0.987 local terms energy: -397.035956 where: bonds (distance) C4'-P energy: -61.561 bonds (distance) P-C4' energy: -74.021 flat angles C4'-P-C4' energy: -83.977 flat angles P-C4'-P energy: -61.787 tors. eta vs tors. theta energy: -115.690 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -1238.946562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.946562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.817803 (E_RNA) where: Base-Base interactions energy: -866.004 where: short stacking energy: -381.315 Base-Backbone interact. energy: -1.008 local terms energy: -372.806403 where: bonds (distance) C4'-P energy: -59.492 bonds (distance) P-C4' energy: -69.222 flat angles C4'-P-C4' energy: -82.460 flat angles P-C4'-P energy: -52.782 tors. eta vs tors. theta energy: -108.851 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -1173.811369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.811369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.373521 (E_RNA) where: Base-Base interactions energy: -813.130 where: short stacking energy: -358.717 Base-Backbone interact. energy: -1.061 local terms energy: -360.183022 where: bonds (distance) C4'-P energy: -75.001 bonds (distance) P-C4' energy: -68.536 flat angles C4'-P-C4' energy: -80.375 flat angles P-C4'-P energy: -42.068 tors. eta vs tors. theta energy: -94.202 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -1140.127990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.127990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.911730 (E_RNA) where: Base-Base interactions energy: -789.156 where: short stacking energy: -324.780 Base-Backbone interact. energy: -0.487 local terms energy: -351.268912 where: bonds (distance) C4'-P energy: -65.271 bonds (distance) P-C4' energy: -68.864 flat angles C4'-P-C4' energy: -72.306 flat angles P-C4'-P energy: -52.870 tors. eta vs tors. theta energy: -91.957 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -1112.571536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.571536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.936415 (E_RNA) where: Base-Base interactions energy: -765.507 where: short stacking energy: -309.272 Base-Backbone interact. energy: -1.017 local terms energy: -347.412817 where: bonds (distance) C4'-P energy: -62.296 bonds (distance) P-C4' energy: -72.861 flat angles C4'-P-C4' energy: -72.555 flat angles P-C4'-P energy: -56.059 tors. eta vs tors. theta energy: -83.642 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -1105.281049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.281049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.158507 (E_RNA) where: Base-Base interactions energy: -771.375 where: short stacking energy: -319.819 Base-Backbone interact. energy: 3.805 local terms energy: -338.588945 where: bonds (distance) C4'-P energy: -57.421 bonds (distance) P-C4' energy: -66.328 flat angles C4'-P-C4' energy: -69.843 flat angles P-C4'-P energy: -51.263 tors. eta vs tors. theta energy: -93.734 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -1069.906800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.906800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.495305 (E_RNA) where: Base-Base interactions energy: -745.694 where: short stacking energy: -300.682 Base-Backbone interact. energy: -0.344 local terms energy: -325.457494 where: bonds (distance) C4'-P energy: -62.197 bonds (distance) P-C4' energy: -70.690 flat angles C4'-P-C4' energy: -68.660 flat angles P-C4'-P energy: -40.432 tors. eta vs tors. theta energy: -83.479 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -970.755137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.755137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.747360 (E_RNA) where: Base-Base interactions energy: -672.597 where: short stacking energy: -276.073 Base-Backbone interact. energy: -0.727 local terms energy: -299.422897 where: bonds (distance) C4'-P energy: -70.080 bonds (distance) P-C4' energy: -39.957 flat angles C4'-P-C4' energy: -69.093 flat angles P-C4'-P energy: -51.959 tors. eta vs tors. theta energy: -68.335 Dist. restrs. and SS energy: 1.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -1393.960373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.960373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.319134 (E_RNA) where: Base-Base interactions energy: -971.247 where: short stacking energy: -405.743 Base-Backbone interact. energy: -0.817 local terms energy: -422.255124 where: bonds (distance) C4'-P energy: -69.842 bonds (distance) P-C4' energy: -78.645 flat angles C4'-P-C4' energy: -86.826 flat angles P-C4'-P energy: -59.815 tors. eta vs tors. theta energy: -127.128 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -1325.519926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.519926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.746800 (E_RNA) where: Base-Base interactions energy: -915.230 where: short stacking energy: -405.255 Base-Backbone interact. energy: -0.370 local terms energy: -410.147239 where: bonds (distance) C4'-P energy: -76.251 bonds (distance) P-C4' energy: -71.895 flat angles C4'-P-C4' energy: -85.463 flat angles P-C4'-P energy: -60.251 tors. eta vs tors. theta energy: -116.287 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -1295.682341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.682341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.809993 (E_RNA) where: Base-Base interactions energy: -885.498 where: short stacking energy: -423.183 Base-Backbone interact. energy: 1.129 local terms energy: -412.441509 where: bonds (distance) C4'-P energy: -63.775 bonds (distance) P-C4' energy: -71.377 flat angles C4'-P-C4' energy: -91.745 flat angles P-C4'-P energy: -59.265 tors. eta vs tors. theta energy: -126.279 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -1254.734789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.734789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.188917 (E_RNA) where: Base-Base interactions energy: -868.324 where: short stacking energy: -377.260 Base-Backbone interact. energy: -0.969 local terms energy: -385.895682 where: bonds (distance) C4'-P energy: -73.876 bonds (distance) P-C4' energy: -75.847 flat angles C4'-P-C4' energy: -82.613 flat angles P-C4'-P energy: -45.629 tors. eta vs tors. theta energy: -107.931 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -1199.648744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.648744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.430095 (E_RNA) where: Base-Base interactions energy: -822.641 where: short stacking energy: -361.469 Base-Backbone interact. energy: -0.961 local terms energy: -376.828686 where: bonds (distance) C4'-P energy: -58.312 bonds (distance) P-C4' energy: -84.155 flat angles C4'-P-C4' energy: -78.286 flat angles P-C4'-P energy: -53.044 tors. eta vs tors. theta energy: -103.031 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -1153.040169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.040169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.196174 (E_RNA) where: Base-Base interactions energy: -823.872 where: short stacking energy: -346.735 Base-Backbone interact. energy: -0.869 local terms energy: -328.455319 where: bonds (distance) C4'-P energy: -54.564 bonds (distance) P-C4' energy: -65.854 flat angles C4'-P-C4' energy: -70.243 flat angles P-C4'-P energy: -53.392 tors. eta vs tors. theta energy: -84.402 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -1123.204358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.204358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.163506 (E_RNA) where: Base-Base interactions energy: -790.028 where: short stacking energy: -349.459 Base-Backbone interact. energy: 0.052 local terms energy: -334.186838 where: bonds (distance) C4'-P energy: -60.411 bonds (distance) P-C4' energy: -72.223 flat angles C4'-P-C4' energy: -69.324 flat angles P-C4'-P energy: -42.384 tors. eta vs tors. theta energy: -89.846 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -1067.809939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.809939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.412659 (E_RNA) where: Base-Base interactions energy: -739.972 where: short stacking energy: -312.982 Base-Backbone interact. energy: -0.636 local terms energy: -327.804854 where: bonds (distance) C4'-P energy: -66.649 bonds (distance) P-C4' energy: -63.975 flat angles C4'-P-C4' energy: -73.895 flat angles P-C4'-P energy: -43.870 tors. eta vs tors. theta energy: -79.414 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -1055.031528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.031528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.717810 (E_RNA) where: Base-Base interactions energy: -736.314 where: short stacking energy: -297.147 Base-Backbone interact. energy: -0.534 local terms energy: -318.869431 where: bonds (distance) C4'-P energy: -60.140 bonds (distance) P-C4' energy: -68.210 flat angles C4'-P-C4' energy: -65.233 flat angles P-C4'-P energy: -48.431 tors. eta vs tors. theta energy: -76.856 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -969.437425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.437425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.022984 (E_RNA) where: Base-Base interactions energy: -683.087 where: short stacking energy: -293.504 Base-Backbone interact. energy: 8.658 local terms energy: -299.593921 where: bonds (distance) C4'-P energy: -52.653 bonds (distance) P-C4' energy: -58.699 flat angles C4'-P-C4' energy: -79.116 flat angles P-C4'-P energy: -34.266 tors. eta vs tors. theta energy: -74.860 Dist. restrs. and SS energy: 4.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1419.568964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.568964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.882795 (E_RNA) where: Base-Base interactions energy: -969.978 where: short stacking energy: -436.491 Base-Backbone interact. energy: -0.631 local terms energy: -449.273646 where: bonds (distance) C4'-P energy: -81.468 bonds (distance) P-C4' energy: -84.733 flat angles C4'-P-C4' energy: -87.286 flat angles P-C4'-P energy: -64.423 tors. eta vs tors. theta energy: -131.363 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -1314.560515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.560515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.221122 (E_RNA) where: Base-Base interactions energy: -909.117 where: short stacking energy: -397.465 Base-Backbone interact. energy: -1.431 local terms energy: -404.672998 where: bonds (distance) C4'-P energy: -59.893 bonds (distance) P-C4' energy: -78.021 flat angles C4'-P-C4' energy: -91.246 flat angles P-C4'-P energy: -65.672 tors. eta vs tors. theta energy: -109.840 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -1296.458193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.458193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.951434 (E_RNA) where: Base-Base interactions energy: -892.457 where: short stacking energy: -397.673 Base-Backbone interact. energy: -0.130 local terms energy: -404.364769 where: bonds (distance) C4'-P energy: -73.272 bonds (distance) P-C4' energy: -63.152 flat angles C4'-P-C4' energy: -86.675 flat angles P-C4'-P energy: -63.686 tors. eta vs tors. theta energy: -117.580 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -1275.606903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.606903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.043817 (E_RNA) where: Base-Base interactions energy: -875.940 where: short stacking energy: -380.655 Base-Backbone interact. energy: -0.775 local terms energy: -399.328772 where: bonds (distance) C4'-P energy: -67.959 bonds (distance) P-C4' energy: -82.285 flat angles C4'-P-C4' energy: -77.813 flat angles P-C4'-P energy: -61.258 tors. eta vs tors. theta energy: -110.015 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -1177.085257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.085257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.017711 (E_RNA) where: Base-Base interactions energy: -815.179 where: short stacking energy: -347.506 Base-Backbone interact. energy: -0.909 local terms energy: -361.929657 where: bonds (distance) C4'-P energy: -69.218 bonds (distance) P-C4' energy: -63.978 flat angles C4'-P-C4' energy: -68.201 flat angles P-C4'-P energy: -59.183 tors. eta vs tors. theta energy: -101.350 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -1152.856962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.856962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.709838 (E_RNA) where: Base-Base interactions energy: -786.055 where: short stacking energy: -334.387 Base-Backbone interact. energy: -1.314 local terms energy: -367.340685 where: bonds (distance) C4'-P energy: -67.192 bonds (distance) P-C4' energy: -68.126 flat angles C4'-P-C4' energy: -83.759 flat angles P-C4'-P energy: -50.507 tors. eta vs tors. theta energy: -97.756 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -1095.341264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.341264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.032924 (E_RNA) where: Base-Base interactions energy: -736.403 where: short stacking energy: -304.323 Base-Backbone interact. energy: -0.569 local terms energy: -359.061149 where: bonds (distance) C4'-P energy: -58.895 bonds (distance) P-C4' energy: -76.000 flat angles C4'-P-C4' energy: -84.826 flat angles P-C4'-P energy: -53.527 tors. eta vs tors. theta energy: -85.813 Dist. restrs. and SS energy: 0.692 (S_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: 409 Temperature: 1.250000 Total energy: -1068.813715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.813715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.788608 (E_RNA) where: Base-Base interactions energy: -729.664 where: short stacking energy: -310.990 Base-Backbone interact. energy: -0.364 local terms energy: -339.760657 where: bonds (distance) C4'-P energy: -64.469 bonds (distance) P-C4' energy: -74.677 flat angles C4'-P-C4' energy: -70.684 flat angles P-C4'-P energy: -47.704 tors. eta vs tors. theta energy: -82.226 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -1036.901697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.901697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.965787 (E_RNA) where: Base-Base interactions energy: -717.905 where: short stacking energy: -295.562 Base-Backbone interact. energy: -0.348 local terms energy: -319.712334 where: bonds (distance) C4'-P energy: -44.403 bonds (distance) P-C4' energy: -68.653 flat angles C4'-P-C4' energy: -71.735 flat angles P-C4'-P energy: -45.180 tors. eta vs tors. theta energy: -89.742 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -958.502779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.502779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.639045 (E_RNA) where: Base-Base interactions energy: -668.625 where: short stacking energy: -261.516 Base-Backbone interact. energy: -0.703 local terms energy: -295.311291 where: bonds (distance) C4'-P energy: -51.637 bonds (distance) P-C4' energy: -58.166 flat angles C4'-P-C4' energy: -72.776 flat angles P-C4'-P energy: -41.276 tors. eta vs tors. theta energy: -71.455 Dist. restrs. and SS energy: 6.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -1442.104722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.104722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.934872 (E_RNA) where: Base-Base interactions energy: -1007.331 where: short stacking energy: -454.996 Base-Backbone interact. energy: 0.095 local terms energy: -435.699579 where: bonds (distance) C4'-P energy: -69.673 bonds (distance) P-C4' energy: -73.919 flat angles C4'-P-C4' energy: -92.018 flat angles P-C4'-P energy: -64.945 tors. eta vs tors. theta energy: -135.144 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -1318.742129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.742129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.909349 (E_RNA) where: Base-Base interactions energy: -907.840 where: short stacking energy: -390.956 Base-Backbone interact. energy: -0.541 local terms energy: -411.527679 where: bonds (distance) C4'-P energy: -67.694 bonds (distance) P-C4' energy: -79.445 flat angles C4'-P-C4' energy: -87.627 flat angles P-C4'-P energy: -62.963 tors. eta vs tors. theta energy: -113.799 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -1287.296320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.296320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.140882 (E_RNA) where: Base-Base interactions energy: -881.636 where: short stacking energy: -392.316 Base-Backbone interact. energy: -0.753 local terms energy: -405.751344 where: bonds (distance) C4'-P energy: -69.568 bonds (distance) P-C4' energy: -70.528 flat angles C4'-P-C4' energy: -89.802 flat angles P-C4'-P energy: -53.426 tors. eta vs tors. theta energy: -122.428 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -1253.984303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.984303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.151341 (E_RNA) where: Base-Base interactions energy: -862.078 where: short stacking energy: -381.903 Base-Backbone interact. energy: -0.407 local terms energy: -392.666671 where: bonds (distance) C4'-P energy: -68.430 bonds (distance) P-C4' energy: -64.125 flat angles C4'-P-C4' energy: -91.557 flat angles P-C4'-P energy: -57.346 tors. eta vs tors. theta energy: -111.208 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -1167.519591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.519591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.011056 (E_RNA) where: Base-Base interactions energy: -801.704 where: short stacking energy: -336.571 Base-Backbone interact. energy: -1.614 local terms energy: -364.692921 where: bonds (distance) C4'-P energy: -69.310 bonds (distance) P-C4' energy: -73.103 flat angles C4'-P-C4' energy: -90.707 flat angles P-C4'-P energy: -35.397 tors. eta vs tors. theta energy: -96.176 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -1148.269156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.269156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.411859 (E_RNA) where: Base-Base interactions energy: -808.729 where: short stacking energy: -329.864 Base-Backbone interact. energy: -1.019 local terms energy: -339.664320 where: bonds (distance) C4'-P energy: -63.224 bonds (distance) P-C4' energy: -56.343 flat angles C4'-P-C4' energy: -78.291 flat angles P-C4'-P energy: -49.636 tors. eta vs tors. theta energy: -92.170 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -1107.020165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.020165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.055340 (E_RNA) where: Base-Base interactions energy: -767.447 where: short stacking energy: -324.029 Base-Backbone interact. energy: 1.806 local terms energy: -342.414257 where: bonds (distance) C4'-P energy: -69.052 bonds (distance) P-C4' energy: -73.102 flat angles C4'-P-C4' energy: -73.289 flat angles P-C4'-P energy: -45.948 tors. eta vs tors. theta energy: -81.023 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -1097.794418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.794418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.870273 (E_RNA) where: Base-Base interactions energy: -774.518 where: short stacking energy: -326.327 Base-Backbone interact. energy: 0.677 local terms energy: -325.029558 where: bonds (distance) C4'-P energy: -64.017 bonds (distance) P-C4' energy: -49.841 flat angles C4'-P-C4' energy: -73.637 flat angles P-C4'-P energy: -50.249 tors. eta vs tors. theta energy: -87.286 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -1062.923063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.923063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.709032 (E_RNA) where: Base-Base interactions energy: -741.942 where: short stacking energy: -309.615 Base-Backbone interact. energy: -0.700 local terms energy: -321.066471 where: bonds (distance) C4'-P energy: -46.122 bonds (distance) P-C4' energy: -62.533 flat angles C4'-P-C4' energy: -79.757 flat angles P-C4'-P energy: -51.362 tors. eta vs tors. theta energy: -81.291 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -994.817214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.817214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.378101 (E_RNA) where: Base-Base interactions energy: -685.489 where: short stacking energy: -289.676 Base-Backbone interact. energy: -1.427 local terms energy: -312.461555 where: bonds (distance) C4'-P energy: -50.201 bonds (distance) P-C4' energy: -68.903 flat angles C4'-P-C4' energy: -57.336 flat angles P-C4'-P energy: -51.474 tors. eta vs tors. theta energy: -84.548 Dist. restrs. and SS energy: 4.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1419.772111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.772111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.465890 (E_RNA) where: Base-Base interactions energy: -984.032 where: short stacking energy: -432.079 Base-Backbone interact. energy: -0.973 local terms energy: -435.461331 where: bonds (distance) C4'-P energy: -78.400 bonds (distance) P-C4' energy: -74.677 flat angles C4'-P-C4' energy: -90.662 flat angles P-C4'-P energy: -65.984 tors. eta vs tors. theta energy: -125.739 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -1303.007688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.007688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.547604 (E_RNA) where: Base-Base interactions energy: -891.442 where: short stacking energy: -395.205 Base-Backbone interact. energy: -0.330 local terms energy: -411.775333 where: bonds (distance) C4'-P energy: -69.563 bonds (distance) P-C4' energy: -78.571 flat angles C4'-P-C4' energy: -92.181 flat angles P-C4'-P energy: -53.613 tors. eta vs tors. theta energy: -117.848 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -1280.745341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.745341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.325471 (E_RNA) where: Base-Base interactions energy: -878.121 where: short stacking energy: -382.511 Base-Backbone interact. energy: -0.227 local terms energy: -402.976970 where: bonds (distance) C4'-P energy: -73.119 bonds (distance) P-C4' energy: -73.742 flat angles C4'-P-C4' energy: -86.826 flat angles P-C4'-P energy: -57.317 tors. eta vs tors. theta energy: -111.973 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -1252.557001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.557001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.963071 (E_RNA) where: Base-Base interactions energy: -847.303 where: short stacking energy: -361.113 Base-Backbone interact. energy: -0.952 local terms energy: -405.708114 where: bonds (distance) C4'-P energy: -71.502 bonds (distance) P-C4' energy: -80.697 flat angles C4'-P-C4' energy: -91.081 flat angles P-C4'-P energy: -56.112 tors. eta vs tors. theta energy: -106.316 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -1172.407659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.407659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.530730 (E_RNA) where: Base-Base interactions energy: -807.458 where: short stacking energy: -345.576 Base-Backbone interact. energy: -0.302 local terms energy: -365.771100 where: bonds (distance) C4'-P energy: -71.735 bonds (distance) P-C4' energy: -64.228 flat angles C4'-P-C4' energy: -82.056 flat angles P-C4'-P energy: -53.953 tors. eta vs tors. theta energy: -93.798 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -1154.182194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.182194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.630892 (E_RNA) where: Base-Base interactions energy: -811.808 where: short stacking energy: -334.438 Base-Backbone interact. energy: -0.650 local terms energy: -342.173396 where: bonds (distance) C4'-P energy: -71.164 bonds (distance) P-C4' energy: -59.910 flat angles C4'-P-C4' energy: -85.482 flat angles P-C4'-P energy: -44.136 tors. eta vs tors. theta energy: -81.481 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -1116.791323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.791323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.920976 (E_RNA) where: Base-Base interactions energy: -761.898 where: short stacking energy: -310.469 Base-Backbone interact. energy: 0.841 local terms energy: -356.864800 where: bonds (distance) C4'-P energy: -68.973 bonds (distance) P-C4' energy: -68.340 flat angles C4'-P-C4' energy: -77.092 flat angles P-C4'-P energy: -53.769 tors. eta vs tors. theta energy: -88.691 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -1059.689474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.689474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.238128 (E_RNA) where: Base-Base interactions energy: -732.807 where: short stacking energy: -296.630 Base-Backbone interact. energy: -0.497 local terms energy: -326.934256 where: bonds (distance) C4'-P energy: -59.612 bonds (distance) P-C4' energy: -69.033 flat angles C4'-P-C4' energy: -81.846 flat angles P-C4'-P energy: -42.178 tors. eta vs tors. theta energy: -74.266 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -1053.733991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.733991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.161567 (E_RNA) where: Base-Base interactions energy: -734.237 where: short stacking energy: -311.135 Base-Backbone interact. energy: -0.169 local terms energy: -320.755674 where: bonds (distance) C4'-P energy: -56.378 bonds (distance) P-C4' energy: -59.135 flat angles C4'-P-C4' energy: -67.595 flat angles P-C4'-P energy: -56.414 tors. eta vs tors. theta energy: -81.233 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -991.336954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.336954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.264496 (E_RNA) where: Base-Base interactions energy: -682.336 where: short stacking energy: -261.079 Base-Backbone interact. energy: -1.493 local terms energy: -310.435538 where: bonds (distance) C4'-P energy: -63.426 bonds (distance) P-C4' energy: -65.289 flat angles C4'-P-C4' energy: -66.817 flat angles P-C4'-P energy: -43.857 tors. eta vs tors. theta energy: -71.046 Dist. restrs. and SS energy: 2.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -1426.082726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.082726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.687723 (E_RNA) where: Base-Base interactions energy: -987.778 where: short stacking energy: -426.209 Base-Backbone interact. energy: 0.464 local terms energy: -439.373813 where: bonds (distance) C4'-P energy: -78.341 bonds (distance) P-C4' energy: -77.519 flat angles C4'-P-C4' energy: -92.156 flat angles P-C4'-P energy: -58.470 tors. eta vs tors. theta energy: -132.888 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -1301.197779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.197779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.515363 (E_RNA) where: Base-Base interactions energy: -872.024 where: short stacking energy: -389.664 Base-Backbone interact. energy: -1.454 local terms energy: -429.037388 where: bonds (distance) C4'-P energy: -75.911 bonds (distance) P-C4' energy: -77.578 flat angles C4'-P-C4' energy: -88.033 flat angles P-C4'-P energy: -67.992 tors. eta vs tors. theta energy: -119.524 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -1268.260261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.260261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.064504 (E_RNA) where: Base-Base interactions energy: -866.607 where: short stacking energy: -384.624 Base-Backbone interact. energy: -0.635 local terms energy: -401.822199 where: bonds (distance) C4'-P energy: -71.020 bonds (distance) P-C4' energy: -73.480 flat angles C4'-P-C4' energy: -82.975 flat angles P-C4'-P energy: -62.363 tors. eta vs tors. theta energy: -111.984 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -1232.299235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.299235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.430204 (E_RNA) where: Base-Base interactions energy: -843.517 where: short stacking energy: -363.039 Base-Backbone interact. energy: -0.874 local terms energy: -389.038484 where: bonds (distance) C4'-P energy: -77.169 bonds (distance) P-C4' energy: -77.632 flat angles C4'-P-C4' energy: -73.954 flat angles P-C4'-P energy: -50.343 tors. eta vs tors. theta energy: -109.941 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -1207.824496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.824496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.643068 (E_RNA) where: Base-Base interactions energy: -831.788 where: short stacking energy: -357.798 Base-Backbone interact. energy: -0.980 local terms energy: -375.874720 where: bonds (distance) C4'-P energy: -67.152 bonds (distance) P-C4' energy: -65.748 flat angles C4'-P-C4' energy: -83.674 flat angles P-C4'-P energy: -55.188 tors. eta vs tors. theta energy: -104.112 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -1187.260181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.260181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.405244 (E_RNA) where: Base-Base interactions energy: -819.565 where: short stacking energy: -371.976 Base-Backbone interact. energy: -0.500 local terms energy: -368.340159 where: bonds (distance) C4'-P energy: -60.628 bonds (distance) P-C4' energy: -60.283 flat angles C4'-P-C4' energy: -84.245 flat angles P-C4'-P energy: -58.173 tors. eta vs tors. theta energy: -105.010 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -1112.217117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.217117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.785666 (E_RNA) where: Base-Base interactions energy: -785.098 where: short stacking energy: -330.162 Base-Backbone interact. energy: -0.794 local terms energy: -327.893279 where: bonds (distance) C4'-P energy: -58.934 bonds (distance) P-C4' energy: -55.342 flat angles C4'-P-C4' energy: -70.315 flat angles P-C4'-P energy: -55.845 tors. eta vs tors. theta energy: -87.458 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -1048.948634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.948634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.879942 (E_RNA) where: Base-Base interactions energy: -723.331 where: short stacking energy: -283.590 Base-Backbone interact. energy: 4.587 local terms energy: -331.136697 where: bonds (distance) C4'-P energy: -65.343 bonds (distance) P-C4' energy: -74.441 flat angles C4'-P-C4' energy: -70.438 flat angles P-C4'-P energy: -46.471 tors. eta vs tors. theta energy: -74.444 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -1047.289427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.289427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.150378 (E_RNA) where: Base-Base interactions energy: -737.703 where: short stacking energy: -316.306 Base-Backbone interact. energy: -1.674 local terms energy: -308.773233 where: bonds (distance) C4'-P energy: -58.265 bonds (distance) P-C4' energy: -50.844 flat angles C4'-P-C4' energy: -76.516 flat angles P-C4'-P energy: -39.360 tors. eta vs tors. theta energy: -83.789 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -1003.268154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.268154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.936487 (E_RNA) where: Base-Base interactions energy: -702.467 where: short stacking energy: -300.895 Base-Backbone interact. energy: -0.905 local terms energy: -302.564202 where: bonds (distance) C4'-P energy: -56.175 bonds (distance) P-C4' energy: -60.865 flat angles C4'-P-C4' energy: -66.725 flat angles P-C4'-P energy: -39.277 tors. eta vs tors. theta energy: -79.521 Dist. restrs. and SS energy: 2.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1414.803263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.803263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.506064 (E_RNA) where: Base-Base interactions energy: -989.873 where: short stacking energy: -436.125 Base-Backbone interact. energy: 2.849 local terms energy: -428.481493 where: bonds (distance) C4'-P energy: -76.640 bonds (distance) P-C4' energy: -76.385 flat angles C4'-P-C4' energy: -85.932 flat angles P-C4'-P energy: -59.230 tors. eta vs tors. theta energy: -130.293 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -1284.573296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.573296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.048575 (E_RNA) where: Base-Base interactions energy: -878.336 where: short stacking energy: -377.292 Base-Backbone interact. energy: 0.791 local terms energy: -407.504343 where: bonds (distance) C4'-P energy: -71.177 bonds (distance) P-C4' energy: -89.871 flat angles C4'-P-C4' energy: -86.329 flat angles P-C4'-P energy: -51.043 tors. eta vs tors. theta energy: -109.085 Dist. restrs. and SS energy: 0.475 (S_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: 413 Temperature: 1.000000 Total energy: -1288.185085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.185085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.545989 (E_RNA) where: Base-Base interactions energy: -881.507 where: short stacking energy: -384.631 Base-Backbone interact. energy: 0.333 local terms energy: -408.372079 where: bonds (distance) C4'-P energy: -73.354 bonds (distance) P-C4' energy: -77.666 flat angles C4'-P-C4' energy: -85.532 flat angles P-C4'-P energy: -53.147 tors. eta vs tors. theta energy: -118.673 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -1208.729526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.729526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.261933 (E_RNA) where: Base-Base interactions energy: -839.163 where: short stacking energy: -368.043 Base-Backbone interact. energy: 1.042 local terms energy: -371.141295 where: bonds (distance) C4'-P energy: -76.736 bonds (distance) P-C4' energy: -60.557 flat angles C4'-P-C4' energy: -80.422 flat angles P-C4'-P energy: -52.574 tors. eta vs tors. theta energy: -100.853 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -1202.299990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.299990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.769148 (E_RNA) where: Base-Base interactions energy: -822.092 where: short stacking energy: -347.113 Base-Backbone interact. energy: -1.154 local terms energy: -379.523461 where: bonds (distance) C4'-P energy: -69.602 bonds (distance) P-C4' energy: -79.204 flat angles C4'-P-C4' energy: -80.907 flat angles P-C4'-P energy: -46.863 tors. eta vs tors. theta energy: -102.946 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -1170.457713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.457713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.822113 (E_RNA) where: Base-Base interactions energy: -815.891 where: short stacking energy: -357.388 Base-Backbone interact. energy: -1.195 local terms energy: -353.735788 where: bonds (distance) C4'-P energy: -57.809 bonds (distance) P-C4' energy: -71.450 flat angles C4'-P-C4' energy: -76.294 flat angles P-C4'-P energy: -43.355 tors. eta vs tors. theta energy: -104.828 Dist. restrs. and SS energy: 0.364 (S_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: 413 Temperature: 1.200000 Total energy: -1129.259051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.259051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.334489 (E_RNA) where: Base-Base interactions energy: -775.871 where: short stacking energy: -329.133 Base-Backbone interact. energy: -0.943 local terms energy: -353.521029 where: bonds (distance) C4'-P energy: -64.453 bonds (distance) P-C4' energy: -73.546 flat angles C4'-P-C4' energy: -75.017 flat angles P-C4'-P energy: -54.720 tors. eta vs tors. theta energy: -85.785 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -1083.540984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.540984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.956325 (E_RNA) where: Base-Base interactions energy: -749.291 where: short stacking energy: -306.874 Base-Backbone interact. energy: 1.510 local terms energy: -336.174564 where: bonds (distance) C4'-P energy: -59.458 bonds (distance) P-C4' energy: -60.513 flat angles C4'-P-C4' energy: -81.791 flat angles P-C4'-P energy: -52.129 tors. eta vs tors. theta energy: -82.284 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -1039.626071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.626071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.286201 (E_RNA) where: Base-Base interactions energy: -741.889 where: short stacking energy: -302.842 Base-Backbone interact. energy: -2.754 local terms energy: -295.643039 where: bonds (distance) C4'-P energy: -53.794 bonds (distance) P-C4' energy: -42.671 flat angles C4'-P-C4' energy: -70.254 flat angles P-C4'-P energy: -51.574 tors. eta vs tors. theta energy: -77.350 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -1002.964630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.964630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.005391 (E_RNA) where: Base-Base interactions energy: -710.558 where: short stacking energy: -295.376 Base-Backbone interact. energy: 0.907 local terms energy: -294.353782 where: bonds (distance) C4'-P energy: -60.716 bonds (distance) P-C4' energy: -58.350 flat angles C4'-P-C4' energy: -60.789 flat angles P-C4'-P energy: -45.769 tors. eta vs tors. theta energy: -68.729 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1396.639398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.639398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.047133 (E_RNA) where: Base-Base interactions energy: -958.178 where: short stacking energy: -414.574 Base-Backbone interact. energy: -1.781 local terms energy: -437.088302 where: bonds (distance) C4'-P energy: -82.097 bonds (distance) P-C4' energy: -76.589 flat angles C4'-P-C4' energy: -82.694 flat angles P-C4'-P energy: -66.994 tors. eta vs tors. theta energy: -128.715 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -1292.282843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.282843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.246553 (E_RNA) where: Base-Base interactions energy: -873.007 where: short stacking energy: -394.614 Base-Backbone interact. energy: -1.836 local terms energy: -418.403623 where: bonds (distance) C4'-P energy: -79.006 bonds (distance) P-C4' energy: -73.039 flat angles C4'-P-C4' energy: -93.538 flat angles P-C4'-P energy: -58.310 tors. eta vs tors. theta energy: -114.510 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -1269.240556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.240556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.771710 (E_RNA) where: Base-Base interactions energy: -875.893 where: short stacking energy: -397.124 Base-Backbone interact. energy: -1.211 local terms energy: -392.667865 where: bonds (distance) C4'-P energy: -71.216 bonds (distance) P-C4' energy: -68.496 flat angles C4'-P-C4' energy: -81.662 flat angles P-C4'-P energy: -54.242 tors. eta vs tors. theta energy: -117.053 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -1241.312848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.312848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.668273 (E_RNA) where: Base-Base interactions energy: -859.742 where: short stacking energy: -384.686 Base-Backbone interact. energy: 0.465 local terms energy: -383.391287 where: bonds (distance) C4'-P energy: -60.004 bonds (distance) P-C4' energy: -73.972 flat angles C4'-P-C4' energy: -74.746 flat angles P-C4'-P energy: -64.472 tors. eta vs tors. theta energy: -110.198 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -1192.661673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.661673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.367124 (E_RNA) where: Base-Base interactions energy: -819.580 where: short stacking energy: -344.994 Base-Backbone interact. energy: 2.524 local terms energy: -376.310616 where: bonds (distance) C4'-P energy: -65.514 bonds (distance) P-C4' energy: -65.614 flat angles C4'-P-C4' energy: -87.382 flat angles P-C4'-P energy: -60.180 tors. eta vs tors. theta energy: -97.621 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -1137.420491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.420491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.200916 (E_RNA) where: Base-Base interactions energy: -791.710 where: short stacking energy: -321.636 Base-Backbone interact. energy: -0.138 local terms energy: -346.352892 where: bonds (distance) C4'-P energy: -70.587 bonds (distance) P-C4' energy: -69.202 flat angles C4'-P-C4' energy: -73.723 flat angles P-C4'-P energy: -49.476 tors. eta vs tors. theta energy: -83.365 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -1120.854292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.854292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.210510 (E_RNA) where: Base-Base interactions energy: -792.265 where: short stacking energy: -347.354 Base-Backbone interact. energy: -0.580 local terms energy: -328.365767 where: bonds (distance) C4'-P energy: -59.841 bonds (distance) P-C4' energy: -53.112 flat angles C4'-P-C4' energy: -71.357 flat angles P-C4'-P energy: -55.241 tors. eta vs tors. theta energy: -88.815 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -1074.967820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.967820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.013867 (E_RNA) where: Base-Base interactions energy: -751.571 where: short stacking energy: -308.311 Base-Backbone interact. energy: -1.024 local terms energy: -323.418245 where: bonds (distance) C4'-P energy: -59.728 bonds (distance) P-C4' energy: -61.690 flat angles C4'-P-C4' energy: -74.334 flat angles P-C4'-P energy: -38.826 tors. eta vs tors. theta energy: -88.840 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -1034.851294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.851294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.979500 (E_RNA) where: Base-Base interactions energy: -733.149 where: short stacking energy: -302.379 Base-Backbone interact. energy: 0.053 local terms energy: -302.883968 where: bonds (distance) C4'-P energy: -61.720 bonds (distance) P-C4' energy: -61.183 flat angles C4'-P-C4' energy: -58.847 flat angles P-C4'-P energy: -40.334 tors. eta vs tors. theta energy: -80.799 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -1001.621960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.621960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.264893 (E_RNA) where: Base-Base interactions energy: -710.687 where: short stacking energy: -291.748 Base-Backbone interact. energy: 1.877 local terms energy: -294.454357 where: bonds (distance) C4'-P energy: -63.045 bonds (distance) P-C4' energy: -69.200 flat angles C4'-P-C4' energy: -77.871 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -61.031 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -1385.756420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.756420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.030202 (E_RNA) where: Base-Base interactions energy: -950.681 where: short stacking energy: -421.985 Base-Backbone interact. energy: -1.445 local terms energy: -433.904023 where: bonds (distance) C4'-P energy: -83.940 bonds (distance) P-C4' energy: -78.928 flat angles C4'-P-C4' energy: -87.743 flat angles P-C4'-P energy: -64.459 tors. eta vs tors. theta energy: -118.833 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -1298.665533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.665533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.056768 (E_RNA) where: Base-Base interactions energy: -882.277 where: short stacking energy: -392.244 Base-Backbone interact. energy: -1.071 local terms energy: -415.708907 where: bonds (distance) C4'-P energy: -67.064 bonds (distance) P-C4' energy: -72.882 flat angles C4'-P-C4' energy: -86.501 flat angles P-C4'-P energy: -68.299 tors. eta vs tors. theta energy: -120.964 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -1290.525673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.525673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.644701 (E_RNA) where: Base-Base interactions energy: -869.942 where: short stacking energy: -401.240 Base-Backbone interact. energy: -0.325 local terms energy: -421.378403 where: bonds (distance) C4'-P energy: -68.790 bonds (distance) P-C4' energy: -75.665 flat angles C4'-P-C4' energy: -93.137 flat angles P-C4'-P energy: -58.646 tors. eta vs tors. theta energy: -125.141 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -1240.181986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.181986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.454304 (E_RNA) where: Base-Base interactions energy: -846.310 where: short stacking energy: -369.831 Base-Backbone interact. energy: -1.624 local terms energy: -392.519631 where: bonds (distance) C4'-P energy: -66.273 bonds (distance) P-C4' energy: -74.786 flat angles C4'-P-C4' energy: -87.000 flat angles P-C4'-P energy: -54.629 tors. eta vs tors. theta energy: -109.831 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -1195.360804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.360804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.312940 (E_RNA) where: Base-Base interactions energy: -811.541 where: short stacking energy: -346.419 Base-Backbone interact. energy: -0.668 local terms energy: -384.104725 where: bonds (distance) C4'-P energy: -74.145 bonds (distance) P-C4' energy: -71.926 flat angles C4'-P-C4' energy: -83.935 flat angles P-C4'-P energy: -54.156 tors. eta vs tors. theta energy: -99.944 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -1151.406102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.406102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.044722 (E_RNA) where: Base-Base interactions energy: -809.873 where: short stacking energy: -335.451 Base-Backbone interact. energy: -0.740 local terms energy: -341.431279 where: bonds (distance) C4'-P energy: -61.909 bonds (distance) P-C4' energy: -66.081 flat angles C4'-P-C4' energy: -78.847 flat angles P-C4'-P energy: -43.796 tors. eta vs tors. theta energy: -90.798 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -1154.675244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.675244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.470029 (E_RNA) where: Base-Base interactions energy: -778.931 where: short stacking energy: -334.359 Base-Backbone interact. energy: -0.361 local terms energy: -376.178178 where: bonds (distance) C4'-P energy: -72.294 bonds (distance) P-C4' energy: -77.712 flat angles C4'-P-C4' energy: -73.773 flat angles P-C4'-P energy: -57.762 tors. eta vs tors. theta energy: -94.638 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -1069.929906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.929906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.713075 (E_RNA) where: Base-Base interactions energy: -761.233 where: short stacking energy: -326.735 Base-Backbone interact. energy: -0.395 local terms energy: -309.084626 where: bonds (distance) C4'-P energy: -53.822 bonds (distance) P-C4' energy: -56.843 flat angles C4'-P-C4' energy: -65.456 flat angles P-C4'-P energy: -47.354 tors. eta vs tors. theta energy: -85.610 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -1031.448135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.448135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.448691 (E_RNA) where: Base-Base interactions energy: -712.428 where: short stacking energy: -293.212 Base-Backbone interact. energy: -0.586 local terms energy: -319.434708 where: bonds (distance) C4'-P energy: -59.043 bonds (distance) P-C4' energy: -66.002 flat angles C4'-P-C4' energy: -68.703 flat angles P-C4'-P energy: -42.539 tors. eta vs tors. theta energy: -83.148 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -1045.963773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.963773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.199905 (E_RNA) where: Base-Base interactions energy: -733.947 where: short stacking energy: -311.553 Base-Backbone interact. energy: -0.684 local terms energy: -312.568847 where: bonds (distance) C4'-P energy: -73.471 bonds (distance) P-C4' energy: -50.397 flat angles C4'-P-C4' energy: -68.559 flat angles P-C4'-P energy: -39.231 tors. eta vs tors. theta energy: -80.910 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -1408.331072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.331072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.696724 (E_RNA) where: Base-Base interactions energy: -980.378 where: short stacking energy: -431.061 Base-Backbone interact. energy: -0.656 local terms energy: -427.663333 where: bonds (distance) C4'-P energy: -74.528 bonds (distance) P-C4' energy: -77.613 flat angles C4'-P-C4' energy: -83.927 flat angles P-C4'-P energy: -62.794 tors. eta vs tors. theta energy: -128.802 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -1310.044573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.044573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.600353 (E_RNA) where: Base-Base interactions energy: -903.686 where: short stacking energy: -414.997 Base-Backbone interact. energy: -1.586 local terms energy: -405.328183 where: bonds (distance) C4'-P energy: -68.304 bonds (distance) P-C4' energy: -73.611 flat angles C4'-P-C4' energy: -91.285 flat angles P-C4'-P energy: -55.256 tors. eta vs tors. theta energy: -116.872 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -1293.351573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.351573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.220657 (E_RNA) where: Base-Base interactions energy: -902.521 where: short stacking energy: -397.566 Base-Backbone interact. energy: -0.621 local terms energy: -391.078838 where: bonds (distance) C4'-P energy: -70.328 bonds (distance) P-C4' energy: -69.358 flat angles C4'-P-C4' energy: -89.639 flat angles P-C4'-P energy: -49.730 tors. eta vs tors. theta energy: -112.024 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -1202.022665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.022665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.683541 (E_RNA) where: Base-Base interactions energy: -842.812 where: short stacking energy: -367.790 Base-Backbone interact. energy: 4.252 local terms energy: -364.123462 where: bonds (distance) C4'-P energy: -63.055 bonds (distance) P-C4' energy: -76.452 flat angles C4'-P-C4' energy: -83.986 flat angles P-C4'-P energy: -44.841 tors. eta vs tors. theta energy: -95.788 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -1163.368880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.368880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.565343 (E_RNA) where: Base-Base interactions energy: -816.349 where: short stacking energy: -348.659 Base-Backbone interact. energy: 2.401 local terms energy: -349.617518 where: bonds (distance) C4'-P energy: -66.638 bonds (distance) P-C4' energy: -64.101 flat angles C4'-P-C4' energy: -72.358 flat angles P-C4'-P energy: -51.975 tors. eta vs tors. theta energy: -94.545 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -1157.696433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.696433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.484760 (E_RNA) where: Base-Base interactions energy: -806.934 where: short stacking energy: -347.428 Base-Backbone interact. energy: -0.573 local terms energy: -350.977692 where: bonds (distance) C4'-P energy: -60.867 bonds (distance) P-C4' energy: -66.303 flat angles C4'-P-C4' energy: -73.121 flat angles P-C4'-P energy: -56.826 tors. eta vs tors. theta energy: -93.861 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -1126.250920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.250920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.577138 (E_RNA) where: Base-Base interactions energy: -777.071 where: short stacking energy: -326.105 Base-Backbone interact. energy: 5.440 local terms energy: -355.946533 where: bonds (distance) C4'-P energy: -54.173 bonds (distance) P-C4' energy: -83.242 flat angles C4'-P-C4' energy: -75.519 flat angles P-C4'-P energy: -45.707 tors. eta vs tors. theta energy: -97.306 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -1068.109970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.109970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.729012 (E_RNA) where: Base-Base interactions energy: -749.655 where: short stacking energy: -302.584 Base-Backbone interact. energy: -1.216 local terms energy: -317.857443 where: bonds (distance) C4'-P energy: -57.749 bonds (distance) P-C4' energy: -65.979 flat angles C4'-P-C4' energy: -79.281 flat angles P-C4'-P energy: -40.055 tors. eta vs tors. theta energy: -74.794 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -1061.509616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.509616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.202828 (E_RNA) where: Base-Base interactions energy: -721.678 where: short stacking energy: -309.133 Base-Backbone interact. energy: -0.052 local terms energy: -340.472673 where: bonds (distance) C4'-P energy: -64.378 bonds (distance) P-C4' energy: -55.502 flat angles C4'-P-C4' energy: -78.872 flat angles P-C4'-P energy: -49.023 tors. eta vs tors. theta energy: -92.697 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -1048.232217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.232217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.008741 (E_RNA) where: Base-Base interactions energy: -744.519 where: short stacking energy: -311.276 Base-Backbone interact. energy: 4.421 local terms energy: -308.910164 where: bonds (distance) C4'-P energy: -57.428 bonds (distance) P-C4' energy: -66.488 flat angles C4'-P-C4' energy: -66.037 flat angles P-C4'-P energy: -39.621 tors. eta vs tors. theta energy: -79.337 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -1376.365670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.365670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.496719 (E_RNA) where: Base-Base interactions energy: -950.440 where: short stacking energy: -407.325 Base-Backbone interact. energy: -2.051 local terms energy: -424.005624 where: bonds (distance) C4'-P energy: -76.872 bonds (distance) P-C4' energy: -75.689 flat angles C4'-P-C4' energy: -88.583 flat angles P-C4'-P energy: -65.160 tors. eta vs tors. theta energy: -117.702 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -1310.894134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.894134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.294678 (E_RNA) where: Base-Base interactions energy: -907.959 where: short stacking energy: -396.814 Base-Backbone interact. energy: 1.689 local terms energy: -405.025354 where: bonds (distance) C4'-P energy: -78.379 bonds (distance) P-C4' energy: -63.928 flat angles C4'-P-C4' energy: -87.279 flat angles P-C4'-P energy: -62.184 tors. eta vs tors. theta energy: -113.255 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -1309.665970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.665970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.132979 (E_RNA) where: Base-Base interactions energy: -900.612 where: short stacking energy: -406.277 Base-Backbone interact. energy: -0.745 local terms energy: -408.776486 where: bonds (distance) C4'-P energy: -68.875 bonds (distance) P-C4' energy: -71.789 flat angles C4'-P-C4' energy: -85.902 flat angles P-C4'-P energy: -60.026 tors. eta vs tors. theta energy: -122.184 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -1205.955163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.955163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.693516 (E_RNA) where: Base-Base interactions energy: -826.503 where: short stacking energy: -353.946 Base-Backbone interact. energy: -0.899 local terms energy: -379.291178 where: bonds (distance) C4'-P energy: -59.927 bonds (distance) P-C4' energy: -79.687 flat angles C4'-P-C4' energy: -78.855 flat angles P-C4'-P energy: -54.149 tors. eta vs tors. theta energy: -106.674 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -1202.795130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.795130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.307939 (E_RNA) where: Base-Base interactions energy: -829.599 where: short stacking energy: -359.762 Base-Backbone interact. energy: -0.256 local terms energy: -373.452846 where: bonds (distance) C4'-P energy: -64.944 bonds (distance) P-C4' energy: -69.972 flat angles C4'-P-C4' energy: -76.546 flat angles P-C4'-P energy: -54.729 tors. eta vs tors. theta energy: -107.261 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -1169.499173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.499173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.816264 (E_RNA) where: Base-Base interactions energy: -831.299 where: short stacking energy: -353.216 Base-Backbone interact. energy: 0.379 local terms energy: -339.895809 where: bonds (distance) C4'-P energy: -61.254 bonds (distance) P-C4' energy: -51.876 flat angles C4'-P-C4' energy: -75.173 flat angles P-C4'-P energy: -57.817 tors. eta vs tors. theta energy: -93.776 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -1132.617711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.617711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.335597 (E_RNA) where: Base-Base interactions energy: -789.461 where: short stacking energy: -326.429 Base-Backbone interact. energy: 3.047 local terms energy: -346.921682 where: bonds (distance) C4'-P energy: -70.545 bonds (distance) P-C4' energy: -64.924 flat angles C4'-P-C4' energy: -70.881 flat angles P-C4'-P energy: -53.630 tors. eta vs tors. theta energy: -86.943 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -1095.969897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.969897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.604585 (E_RNA) where: Base-Base interactions energy: -754.375 where: short stacking energy: -316.059 Base-Backbone interact. energy: -1.504 local terms energy: -340.725233 where: bonds (distance) C4'-P energy: -62.093 bonds (distance) P-C4' energy: -69.866 flat angles C4'-P-C4' energy: -78.079 flat angles P-C4'-P energy: -42.553 tors. eta vs tors. theta energy: -88.134 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -1048.275875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.275875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.957084 (E_RNA) where: Base-Base interactions energy: -717.455 where: short stacking energy: -304.848 Base-Backbone interact. energy: -0.430 local terms energy: -332.071982 where: bonds (distance) C4'-P energy: -63.532 bonds (distance) P-C4' energy: -74.578 flat angles C4'-P-C4' energy: -62.897 flat angles P-C4'-P energy: -45.533 tors. eta vs tors. theta energy: -85.531 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -1008.951086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.951086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.914716 (E_RNA) where: Base-Base interactions energy: -705.586 where: short stacking energy: -288.840 Base-Backbone interact. energy: 0.255 local terms energy: -304.583927 where: bonds (distance) C4'-P energy: -57.006 bonds (distance) P-C4' energy: -59.302 flat angles C4'-P-C4' energy: -66.754 flat angles P-C4'-P energy: -46.785 tors. eta vs tors. theta energy: -74.737 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1409.863978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.863978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.859364 (E_RNA) where: Base-Base interactions energy: -965.257 where: short stacking energy: -422.788 Base-Backbone interact. energy: -1.153 local terms energy: -445.449637 where: bonds (distance) C4'-P energy: -76.564 bonds (distance) P-C4' energy: -83.083 flat angles C4'-P-C4' energy: -86.696 flat angles P-C4'-P energy: -65.798 tors. eta vs tors. theta energy: -133.310 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -1332.287526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.287526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.829536 (E_RNA) where: Base-Base interactions energy: -905.095 where: short stacking energy: -411.927 Base-Backbone interact. energy: -0.850 local terms energy: -426.883569 where: bonds (distance) C4'-P energy: -70.622 bonds (distance) P-C4' energy: -71.904 flat angles C4'-P-C4' energy: -91.255 flat angles P-C4'-P energy: -61.929 tors. eta vs tors. theta energy: -131.173 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -1274.809074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.809074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.956682 (E_RNA) where: Base-Base interactions energy: -873.819 where: short stacking energy: -362.714 Base-Backbone interact. energy: -0.336 local terms energy: -401.802150 where: bonds (distance) C4'-P energy: -79.538 bonds (distance) P-C4' energy: -73.461 flat angles C4'-P-C4' energy: -85.345 flat angles P-C4'-P energy: -55.102 tors. eta vs tors. theta energy: -108.356 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -1227.925327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.925327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.627416 (E_RNA) where: Base-Base interactions energy: -856.942 where: short stacking energy: -371.186 Base-Backbone interact. energy: 1.051 local terms energy: -372.737108 where: bonds (distance) C4'-P energy: -67.259 bonds (distance) P-C4' energy: -66.373 flat angles C4'-P-C4' energy: -88.630 flat angles P-C4'-P energy: -54.504 tors. eta vs tors. theta energy: -95.972 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -1147.481877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.481877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.567669 (E_RNA) where: Base-Base interactions energy: -793.110 where: short stacking energy: -352.038 Base-Backbone interact. energy: -0.858 local terms energy: -354.600105 where: bonds (distance) C4'-P energy: -67.337 bonds (distance) P-C4' energy: -68.427 flat angles C4'-P-C4' energy: -76.342 flat angles P-C4'-P energy: -55.568 tors. eta vs tors. theta energy: -86.925 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -1149.285277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.285277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.124663 (E_RNA) where: Base-Base interactions energy: -806.256 where: short stacking energy: -332.479 Base-Backbone interact. energy: -0.365 local terms energy: -343.503603 where: bonds (distance) C4'-P energy: -55.142 bonds (distance) P-C4' energy: -63.557 flat angles C4'-P-C4' energy: -77.893 flat angles P-C4'-P energy: -57.329 tors. eta vs tors. theta energy: -89.583 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -1135.193528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.193528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.135162 (E_RNA) where: Base-Base interactions energy: -765.856 where: short stacking energy: -331.518 Base-Backbone interact. energy: -1.039 local terms energy: -369.239876 where: bonds (distance) C4'-P energy: -70.205 bonds (distance) P-C4' energy: -70.268 flat angles C4'-P-C4' energy: -83.017 flat angles P-C4'-P energy: -51.279 tors. eta vs tors. theta energy: -94.471 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -1091.412032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.412032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.070254 (E_RNA) where: Base-Base interactions energy: -746.593 where: short stacking energy: -312.910 Base-Backbone interact. energy: -2.001 local terms energy: -343.475980 where: bonds (distance) C4'-P energy: -67.763 bonds (distance) P-C4' energy: -68.486 flat angles C4'-P-C4' energy: -74.928 flat angles P-C4'-P energy: -55.820 tors. eta vs tors. theta energy: -76.479 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -1064.482489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.482489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.836857 (E_RNA) where: Base-Base interactions energy: -755.619 where: short stacking energy: -322.571 Base-Backbone interact. energy: -0.582 local terms energy: -308.635609 where: bonds (distance) C4'-P energy: -53.568 bonds (distance) P-C4' energy: -65.104 flat angles C4'-P-C4' energy: -63.569 flat angles P-C4'-P energy: -38.572 tors. eta vs tors. theta energy: -87.823 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -1019.201144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.201144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.246940 (E_RNA) where: Base-Base interactions energy: -732.123 where: short stacking energy: -299.706 Base-Backbone interact. energy: 4.142 local terms energy: -292.266577 where: bonds (distance) C4'-P energy: -49.719 bonds (distance) P-C4' energy: -60.585 flat angles C4'-P-C4' energy: -61.488 flat angles P-C4'-P energy: -48.830 tors. eta vs tors. theta energy: -71.645 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -1412.285074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.285074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.535196 (E_RNA) where: Base-Base interactions energy: -975.866 where: short stacking energy: -421.749 Base-Backbone interact. energy: -1.372 local terms energy: -436.296426 where: bonds (distance) C4'-P energy: -74.466 bonds (distance) P-C4' energy: -81.204 flat angles C4'-P-C4' energy: -90.184 flat angles P-C4'-P energy: -62.065 tors. eta vs tors. theta energy: -128.378 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -1357.674566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.674566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.344206 (E_RNA) where: Base-Base interactions energy: -928.783 where: short stacking energy: -434.418 Base-Backbone interact. energy: -0.326 local terms energy: -429.234894 where: bonds (distance) C4'-P energy: -66.747 bonds (distance) P-C4' energy: -79.882 flat angles C4'-P-C4' energy: -93.723 flat angles P-C4'-P energy: -59.359 tors. eta vs tors. theta energy: -129.523 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -1296.948476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.948476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.120844 (E_RNA) where: Base-Base interactions energy: -890.629 where: short stacking energy: -379.832 Base-Backbone interact. energy: -1.926 local terms energy: -405.565101 where: bonds (distance) C4'-P energy: -74.587 bonds (distance) P-C4' energy: -74.657 flat angles C4'-P-C4' energy: -88.141 flat angles P-C4'-P energy: -59.087 tors. eta vs tors. theta energy: -109.094 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -1224.834003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.834003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.531286 (E_RNA) where: Base-Base interactions energy: -842.109 where: short stacking energy: -358.415 Base-Backbone interact. energy: -0.398 local terms energy: -383.024433 where: bonds (distance) C4'-P energy: -73.318 bonds (distance) P-C4' energy: -72.533 flat angles C4'-P-C4' energy: -73.592 flat angles P-C4'-P energy: -50.393 tors. eta vs tors. theta energy: -113.189 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -1194.693104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.693104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.184041 (E_RNA) where: Base-Base interactions energy: -829.384 where: short stacking energy: -359.685 Base-Backbone interact. energy: -1.446 local terms energy: -364.354102 where: bonds (distance) C4'-P energy: -73.037 bonds (distance) P-C4' energy: -60.360 flat angles C4'-P-C4' energy: -77.441 flat angles P-C4'-P energy: -57.789 tors. eta vs tors. theta energy: -95.727 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -1147.911467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.911467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.776387 (E_RNA) where: Base-Base interactions energy: -812.461 where: short stacking energy: -351.973 Base-Backbone interact. energy: -0.911 local terms energy: -335.404758 where: bonds (distance) C4'-P energy: -41.130 bonds (distance) P-C4' energy: -70.592 flat angles C4'-P-C4' energy: -76.006 flat angles P-C4'-P energy: -53.129 tors. eta vs tors. theta energy: -94.547 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -1128.071730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.071730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.918666 (E_RNA) where: Base-Base interactions energy: -788.973 where: short stacking energy: -326.213 Base-Backbone interact. energy: 1.073 local terms energy: -341.019225 where: bonds (distance) C4'-P energy: -59.817 bonds (distance) P-C4' energy: -74.287 flat angles C4'-P-C4' energy: -72.634 flat angles P-C4'-P energy: -38.419 tors. eta vs tors. theta energy: -95.862 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -1080.404312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.404312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.912771 (E_RNA) where: Base-Base interactions energy: -737.535 where: short stacking energy: -308.745 Base-Backbone interact. energy: -0.911 local terms energy: -345.466806 where: bonds (distance) C4'-P energy: -60.426 bonds (distance) P-C4' energy: -83.110 flat angles C4'-P-C4' energy: -70.452 flat angles P-C4'-P energy: -40.913 tors. eta vs tors. theta energy: -90.566 Dist. restrs. and SS energy: 3.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -1053.195047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.195047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.981560 (E_RNA) where: Base-Base interactions energy: -721.283 where: short stacking energy: -297.787 Base-Backbone interact. energy: -0.682 local terms energy: -332.016604 where: bonds (distance) C4'-P energy: -63.870 bonds (distance) P-C4' energy: -68.902 flat angles C4'-P-C4' energy: -53.908 flat angles P-C4'-P energy: -53.475 tors. eta vs tors. theta energy: -91.862 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -997.565578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.565578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.430798 (E_RNA) where: Base-Base interactions energy: -699.948 where: short stacking energy: -296.089 Base-Backbone interact. energy: 1.103 local terms energy: -300.585909 where: bonds (distance) C4'-P energy: -58.635 bonds (distance) P-C4' energy: -59.268 flat angles C4'-P-C4' energy: -72.844 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -83.678 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1422.193090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.193090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.336375 (E_RNA) where: Base-Base interactions energy: -982.188 where: short stacking energy: -429.775 Base-Backbone interact. energy: -0.691 local terms energy: -440.457248 where: bonds (distance) C4'-P energy: -80.035 bonds (distance) P-C4' energy: -77.292 flat angles C4'-P-C4' energy: -89.855 flat angles P-C4'-P energy: -60.190 tors. eta vs tors. theta energy: -133.085 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -1333.161854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.161854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.593291 (E_RNA) where: Base-Base interactions energy: -908.259 where: short stacking energy: -390.458 Base-Backbone interact. energy: -0.235 local terms energy: -425.098685 where: bonds (distance) C4'-P energy: -67.061 bonds (distance) P-C4' energy: -82.986 flat angles C4'-P-C4' energy: -90.703 flat angles P-C4'-P energy: -59.819 tors. eta vs tors. theta energy: -124.531 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -1271.098322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.098322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.938190 (E_RNA) where: Base-Base interactions energy: -887.203 where: short stacking energy: -400.579 Base-Backbone interact. energy: -0.398 local terms energy: -384.336618 where: bonds (distance) C4'-P energy: -62.477 bonds (distance) P-C4' energy: -70.170 flat angles C4'-P-C4' energy: -74.523 flat angles P-C4'-P energy: -59.654 tors. eta vs tors. theta energy: -117.513 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -1248.098536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.098536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.557023 (E_RNA) where: Base-Base interactions energy: -851.559 where: short stacking energy: -391.637 Base-Backbone interact. energy: -0.609 local terms energy: -396.388514 where: bonds (distance) C4'-P energy: -74.604 bonds (distance) P-C4' energy: -72.684 flat angles C4'-P-C4' energy: -83.949 flat angles P-C4'-P energy: -53.470 tors. eta vs tors. theta energy: -111.681 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -1172.476858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.476858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.931984 (E_RNA) where: Base-Base interactions energy: -813.672 where: short stacking energy: -337.890 Base-Backbone interact. energy: -0.900 local terms energy: -358.360506 where: bonds (distance) C4'-P energy: -68.690 bonds (distance) P-C4' energy: -63.860 flat angles C4'-P-C4' energy: -73.720 flat angles P-C4'-P energy: -51.449 tors. eta vs tors. theta energy: -100.642 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -1164.715371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.715371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.517757 (E_RNA) where: Base-Base interactions energy: -799.730 where: short stacking energy: -347.908 Base-Backbone interact. energy: -0.803 local terms energy: -364.984617 where: bonds (distance) C4'-P energy: -61.297 bonds (distance) P-C4' energy: -66.847 flat angles C4'-P-C4' energy: -82.510 flat angles P-C4'-P energy: -49.595 tors. eta vs tors. theta energy: -104.736 Dist. restrs. and SS energy: 0.802 (S_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: 420 Temperature: 1.200000 Total energy: -1107.651634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.651634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.550314 (E_RNA) where: Base-Base interactions energy: -764.450 where: short stacking energy: -320.596 Base-Backbone interact. energy: 1.700 local terms energy: -345.799594 where: bonds (distance) C4'-P energy: -67.187 bonds (distance) P-C4' energy: -71.358 flat angles C4'-P-C4' energy: -70.210 flat angles P-C4'-P energy: -53.668 tors. eta vs tors. theta energy: -83.378 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -1061.422032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.422032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.039450 (E_RNA) where: Base-Base interactions energy: -738.234 where: short stacking energy: -278.606 Base-Backbone interact. energy: -2.068 local terms energy: -321.737297 where: bonds (distance) C4'-P energy: -61.044 bonds (distance) P-C4' energy: -71.790 flat angles C4'-P-C4' energy: -66.782 flat angles P-C4'-P energy: -45.980 tors. eta vs tors. theta energy: -76.142 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -1054.638245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.638245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.345863 (E_RNA) where: Base-Base interactions energy: -734.078 where: short stacking energy: -305.414 Base-Backbone interact. energy: 5.183 local terms energy: -326.451376 where: bonds (distance) C4'-P energy: -60.714 bonds (distance) P-C4' energy: -62.011 flat angles C4'-P-C4' energy: -78.366 flat angles P-C4'-P energy: -51.821 tors. eta vs tors. theta energy: -73.539 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -1035.099558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.099558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.087079 (E_RNA) where: Base-Base interactions energy: -728.522 where: short stacking energy: -298.415 Base-Backbone interact. energy: -1.015 local terms energy: -307.549581 where: bonds (distance) C4'-P energy: -51.988 bonds (distance) P-C4' energy: -69.388 flat angles C4'-P-C4' energy: -67.563 flat angles P-C4'-P energy: -32.871 tors. eta vs tors. theta energy: -85.739 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -1418.836175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.836175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.085571 (E_RNA) where: Base-Base interactions energy: -994.149 where: short stacking energy: -428.492 Base-Backbone interact. energy: -1.673 local terms energy: -425.263546 where: bonds (distance) C4'-P energy: -74.392 bonds (distance) P-C4' energy: -75.664 flat angles C4'-P-C4' energy: -86.054 flat angles P-C4'-P energy: -61.022 tors. eta vs tors. theta energy: -128.133 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -1327.812178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.812178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.008103 (E_RNA) where: Base-Base interactions energy: -914.093 where: short stacking energy: -412.020 Base-Backbone interact. energy: -0.469 local terms energy: -413.445761 where: bonds (distance) C4'-P energy: -60.793 bonds (distance) P-C4' energy: -76.249 flat angles C4'-P-C4' energy: -91.128 flat angles P-C4'-P energy: -64.411 tors. eta vs tors. theta energy: -120.864 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -1307.978789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.978789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.279019 (E_RNA) where: Base-Base interactions energy: -893.321 where: short stacking energy: -404.028 Base-Backbone interact. energy: -0.571 local terms energy: -414.387499 where: bonds (distance) C4'-P energy: -79.874 bonds (distance) P-C4' energy: -80.185 flat angles C4'-P-C4' energy: -82.650 flat angles P-C4'-P energy: -55.327 tors. eta vs tors. theta energy: -116.351 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -1226.562708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.562708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.343442 (E_RNA) where: Base-Base interactions energy: -823.011 where: short stacking energy: -361.019 Base-Backbone interact. energy: -0.058 local terms energy: -404.274764 where: bonds (distance) C4'-P energy: -74.101 bonds (distance) P-C4' energy: -72.241 flat angles C4'-P-C4' energy: -93.077 flat angles P-C4'-P energy: -62.667 tors. eta vs tors. theta energy: -102.189 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -1178.727337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.727337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.171531 (E_RNA) where: Base-Base interactions energy: -823.431 where: short stacking energy: -348.997 Base-Backbone interact. energy: -1.720 local terms energy: -354.020341 where: bonds (distance) C4'-P energy: -68.184 bonds (distance) P-C4' energy: -70.007 flat angles C4'-P-C4' energy: -73.729 flat angles P-C4'-P energy: -45.782 tors. eta vs tors. theta energy: -96.318 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -1200.069792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.069792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.145874 (E_RNA) where: Base-Base interactions energy: -830.324 where: short stacking energy: -368.526 Base-Backbone interact. energy: -0.557 local terms energy: -370.264757 where: bonds (distance) C4'-P energy: -56.171 bonds (distance) P-C4' energy: -63.820 flat angles C4'-P-C4' energy: -81.436 flat angles P-C4'-P energy: -58.188 tors. eta vs tors. theta energy: -110.650 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -1092.415141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.415141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.230744 (E_RNA) where: Base-Base interactions energy: -751.774 where: short stacking energy: -326.024 Base-Backbone interact. energy: 0.052 local terms energy: -341.508152 where: bonds (distance) C4'-P energy: -56.382 bonds (distance) P-C4' energy: -71.184 flat angles C4'-P-C4' energy: -63.627 flat angles P-C4'-P energy: -57.363 tors. eta vs tors. theta energy: -92.951 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -1087.123655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.123655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.338719 (E_RNA) where: Base-Base interactions energy: -730.723 where: short stacking energy: -303.794 Base-Backbone interact. energy: 1.359 local terms energy: -358.974708 where: bonds (distance) C4'-P energy: -69.641 bonds (distance) P-C4' energy: -73.702 flat angles C4'-P-C4' energy: -63.501 flat angles P-C4'-P energy: -61.077 tors. eta vs tors. theta energy: -91.055 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -1063.384873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.384873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.104852 (E_RNA) where: Base-Base interactions energy: -750.725 where: short stacking energy: -311.816 Base-Backbone interact. energy: -0.818 local terms energy: -312.562318 where: bonds (distance) C4'-P energy: -54.773 bonds (distance) P-C4' energy: -66.057 flat angles C4'-P-C4' energy: -71.791 flat angles P-C4'-P energy: -37.247 tors. eta vs tors. theta energy: -82.695 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -1057.431501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.431501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.363312 (E_RNA) where: Base-Base interactions energy: -726.003 where: short stacking energy: -283.168 Base-Backbone interact. energy: 0.143 local terms energy: -332.503468 where: bonds (distance) C4'-P energy: -70.962 bonds (distance) P-C4' energy: -58.366 flat angles C4'-P-C4' energy: -72.965 flat angles P-C4'-P energy: -44.622 tors. eta vs tors. theta energy: -85.588 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1424.845273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.845273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.068918 (E_RNA) where: Base-Base interactions energy: -990.587 where: short stacking energy: -446.874 Base-Backbone interact. energy: 1.591 local terms energy: -439.072945 where: bonds (distance) C4'-P energy: -75.368 bonds (distance) P-C4' energy: -78.522 flat angles C4'-P-C4' energy: -88.490 flat angles P-C4'-P energy: -67.111 tors. eta vs tors. theta energy: -129.581 Dist. restrs. and SS energy: 3.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -1307.176847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.176847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.546212 (E_RNA) where: Base-Base interactions energy: -889.360 where: short stacking energy: -401.856 Base-Backbone interact. energy: -3.350 local terms energy: -415.836778 where: bonds (distance) C4'-P energy: -68.068 bonds (distance) P-C4' energy: -74.856 flat angles C4'-P-C4' energy: -87.211 flat angles P-C4'-P energy: -58.364 tors. eta vs tors. theta energy: -127.336 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -1289.155188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.155188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.496257 (E_RNA) where: Base-Base interactions energy: -873.259 where: short stacking energy: -402.837 Base-Backbone interact. energy: -0.039 local terms energy: -416.198094 where: bonds (distance) C4'-P energy: -78.451 bonds (distance) P-C4' energy: -76.405 flat angles C4'-P-C4' energy: -81.605 flat angles P-C4'-P energy: -62.026 tors. eta vs tors. theta energy: -117.711 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -1188.530933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.530933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.088098 (E_RNA) where: Base-Base interactions energy: -831.126 where: short stacking energy: -365.354 Base-Backbone interact. energy: -0.771 local terms energy: -357.190961 where: bonds (distance) C4'-P energy: -63.692 bonds (distance) P-C4' energy: -67.800 flat angles C4'-P-C4' energy: -74.883 flat angles P-C4'-P energy: -56.936 tors. eta vs tors. theta energy: -93.880 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -1177.349026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.349026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.387341 (E_RNA) where: Base-Base interactions energy: -805.742 where: short stacking energy: -359.808 Base-Backbone interact. energy: 1.963 local terms energy: -374.607656 where: bonds (distance) C4'-P energy: -57.721 bonds (distance) P-C4' energy: -64.038 flat angles C4'-P-C4' energy: -85.415 flat angles P-C4'-P energy: -57.074 tors. eta vs tors. theta energy: -110.360 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -1128.831417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.831417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.778821 (E_RNA) where: Base-Base interactions energy: -788.650 where: short stacking energy: -330.443 Base-Backbone interact. energy: 1.068 local terms energy: -342.197655 where: bonds (distance) C4'-P energy: -69.718 bonds (distance) P-C4' energy: -66.120 flat angles C4'-P-C4' energy: -78.518 flat angles P-C4'-P energy: -39.910 tors. eta vs tors. theta energy: -87.932 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -1103.866700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.866700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.757947 (E_RNA) where: Base-Base interactions energy: -748.679 where: short stacking energy: -313.163 Base-Backbone interact. energy: -0.774 local terms energy: -355.305064 where: bonds (distance) C4'-P energy: -72.379 bonds (distance) P-C4' energy: -66.668 flat angles C4'-P-C4' energy: -83.684 flat angles P-C4'-P energy: -54.153 tors. eta vs tors. theta energy: -78.421 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -1059.590621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.590621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.577646 (E_RNA) where: Base-Base interactions energy: -725.340 where: short stacking energy: -307.134 Base-Backbone interact. energy: 0.191 local terms energy: -335.429030 where: bonds (distance) C4'-P energy: -48.510 bonds (distance) P-C4' energy: -66.400 flat angles C4'-P-C4' energy: -80.478 flat angles P-C4'-P energy: -47.068 tors. eta vs tors. theta energy: -92.973 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -1043.204061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.204061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.963034 (E_RNA) where: Base-Base interactions energy: -740.389 where: short stacking energy: -291.033 Base-Backbone interact. energy: -0.665 local terms energy: -302.909859 where: bonds (distance) C4'-P energy: -41.711 bonds (distance) P-C4' energy: -75.843 flat angles C4'-P-C4' energy: -55.913 flat angles P-C4'-P energy: -37.960 tors. eta vs tors. theta energy: -91.484 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -1041.104543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.104543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.765840 (E_RNA) where: Base-Base interactions energy: -699.922 where: short stacking energy: -288.480 Base-Backbone interact. energy: -1.663 local terms energy: -342.181104 where: bonds (distance) C4'-P energy: -66.928 bonds (distance) P-C4' energy: -70.499 flat angles C4'-P-C4' energy: -77.594 flat angles P-C4'-P energy: -46.408 tors. eta vs tors. theta energy: -80.752 Dist. restrs. and SS energy: 2.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -1415.481251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.481251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.037375 (E_RNA) where: Base-Base interactions energy: -981.594 where: short stacking energy: -442.010 Base-Backbone interact. energy: -0.829 local terms energy: -433.613774 where: bonds (distance) C4'-P energy: -74.189 bonds (distance) P-C4' energy: -77.992 flat angles C4'-P-C4' energy: -94.871 flat angles P-C4'-P energy: -61.073 tors. eta vs tors. theta energy: -125.488 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -1319.218842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.218842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.241248 (E_RNA) where: Base-Base interactions energy: -911.031 where: short stacking energy: -407.172 Base-Backbone interact. energy: 0.848 local terms energy: -410.057893 where: bonds (distance) C4'-P energy: -72.811 bonds (distance) P-C4' energy: -71.850 flat angles C4'-P-C4' energy: -84.386 flat angles P-C4'-P energy: -58.625 tors. eta vs tors. theta energy: -122.385 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -1262.104776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.104776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.613597 (E_RNA) where: Base-Base interactions energy: -876.588 where: short stacking energy: -399.993 Base-Backbone interact. energy: -0.423 local terms energy: -385.602403 where: bonds (distance) C4'-P energy: -63.876 bonds (distance) P-C4' energy: -71.449 flat angles C4'-P-C4' energy: -81.525 flat angles P-C4'-P energy: -54.259 tors. eta vs tors. theta energy: -114.493 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -1214.315613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.315613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.068745 (E_RNA) where: Base-Base interactions energy: -853.589 where: short stacking energy: -358.060 Base-Backbone interact. energy: -0.694 local terms energy: -360.786280 where: bonds (distance) C4'-P energy: -64.158 bonds (distance) P-C4' energy: -67.904 flat angles C4'-P-C4' energy: -75.574 flat angles P-C4'-P energy: -57.474 tors. eta vs tors. theta energy: -95.676 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -1172.891214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.891214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.384853 (E_RNA) where: Base-Base interactions energy: -799.245 where: short stacking energy: -339.149 Base-Backbone interact. energy: -1.808 local terms energy: -372.332144 where: bonds (distance) C4'-P energy: -71.284 bonds (distance) P-C4' energy: -76.040 flat angles C4'-P-C4' energy: -76.764 flat angles P-C4'-P energy: -52.334 tors. eta vs tors. theta energy: -95.910 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -1146.484572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.484572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.109531 (E_RNA) where: Base-Base interactions energy: -782.268 where: short stacking energy: -333.593 Base-Backbone interact. energy: -1.675 local terms energy: -363.166255 where: bonds (distance) C4'-P energy: -57.676 bonds (distance) P-C4' energy: -69.446 flat angles C4'-P-C4' energy: -80.842 flat angles P-C4'-P energy: -57.053 tors. eta vs tors. theta energy: -98.149 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -1111.004339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.004339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.440500 (E_RNA) where: Base-Base interactions energy: -759.783 where: short stacking energy: -343.262 Base-Backbone interact. energy: 0.359 local terms energy: -353.016846 where: bonds (distance) C4'-P energy: -62.289 bonds (distance) P-C4' energy: -61.797 flat angles C4'-P-C4' energy: -79.063 flat angles P-C4'-P energy: -54.764 tors. eta vs tors. theta energy: -95.104 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -1066.720356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.720356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.215644 (E_RNA) where: Base-Base interactions energy: -760.167 where: short stacking energy: -318.332 Base-Backbone interact. energy: 0.690 local terms energy: -308.738883 where: bonds (distance) C4'-P energy: -45.617 bonds (distance) P-C4' energy: -49.721 flat angles C4'-P-C4' energy: -76.118 flat angles P-C4'-P energy: -54.919 tors. eta vs tors. theta energy: -82.364 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -1056.512108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.512108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.760334 (E_RNA) where: Base-Base interactions energy: -733.159 where: short stacking energy: -301.719 Base-Backbone interact. energy: -0.947 local terms energy: -323.654898 where: bonds (distance) C4'-P energy: -40.560 bonds (distance) P-C4' energy: -63.132 flat angles C4'-P-C4' energy: -80.416 flat angles P-C4'-P energy: -54.696 tors. eta vs tors. theta energy: -84.851 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -998.727729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.727729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.245169 (E_RNA) where: Base-Base interactions energy: -686.252 where: short stacking energy: -269.240 Base-Backbone interact. energy: 0.028 local terms energy: -314.021568 where: bonds (distance) C4'-P energy: -69.796 bonds (distance) P-C4' energy: -58.200 flat angles C4'-P-C4' energy: -64.890 flat angles P-C4'-P energy: -53.722 tors. eta vs tors. theta energy: -67.414 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -1426.883434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.883434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.135800 (E_RNA) where: Base-Base interactions energy: -984.050 where: short stacking energy: -432.385 Base-Backbone interact. energy: 1.390 local terms energy: -444.475047 where: bonds (distance) C4'-P energy: -77.470 bonds (distance) P-C4' energy: -85.812 flat angles C4'-P-C4' energy: -85.319 flat angles P-C4'-P energy: -65.574 tors. eta vs tors. theta energy: -130.300 Dist. restrs. and SS energy: 0.252 (S_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: 424 Temperature: 0.950000 Total energy: -1327.018028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.018028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.623095 (E_RNA) where: Base-Base interactions energy: -898.653 where: short stacking energy: -399.469 Base-Backbone interact. energy: -2.694 local terms energy: -426.276126 where: bonds (distance) C4'-P energy: -79.453 bonds (distance) P-C4' energy: -67.883 flat angles C4'-P-C4' energy: -93.485 flat angles P-C4'-P energy: -63.115 tors. eta vs tors. theta energy: -122.340 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -1296.903534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.903534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.699770 (E_RNA) where: Base-Base interactions energy: -892.992 where: short stacking energy: -396.407 Base-Backbone interact. energy: -0.858 local terms energy: -403.849943 where: bonds (distance) C4'-P energy: -66.751 bonds (distance) P-C4' energy: -78.150 flat angles C4'-P-C4' energy: -83.662 flat angles P-C4'-P energy: -63.105 tors. eta vs tors. theta energy: -112.181 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -1232.525275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.525275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.911073 (E_RNA) where: Base-Base interactions energy: -857.702 where: short stacking energy: -375.434 Base-Backbone interact. energy: -1.696 local terms energy: -373.512869 where: bonds (distance) C4'-P energy: -60.797 bonds (distance) P-C4' energy: -71.593 flat angles C4'-P-C4' energy: -81.028 flat angles P-C4'-P energy: -58.522 tors. eta vs tors. theta energy: -101.573 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -1171.612505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.612505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.614971 (E_RNA) where: Base-Base interactions energy: -815.925 where: short stacking energy: -348.012 Base-Backbone interact. energy: -1.891 local terms energy: -354.798434 where: bonds (distance) C4'-P energy: -73.563 bonds (distance) P-C4' energy: -70.606 flat angles C4'-P-C4' energy: -71.391 flat angles P-C4'-P energy: -40.671 tors. eta vs tors. theta energy: -98.568 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -1136.894803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.894803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.586361 (E_RNA) where: Base-Base interactions energy: -785.466 where: short stacking energy: -334.544 Base-Backbone interact. energy: -2.197 local terms energy: -349.923528 where: bonds (distance) C4'-P energy: -60.759 bonds (distance) P-C4' energy: -82.704 flat angles C4'-P-C4' energy: -76.511 flat angles P-C4'-P energy: -46.456 tors. eta vs tors. theta energy: -83.494 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -1084.651609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.651609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.868160 (E_RNA) where: Base-Base interactions energy: -765.768 where: short stacking energy: -310.582 Base-Backbone interact. energy: 0.865 local terms energy: -320.965047 where: bonds (distance) C4'-P energy: -72.497 bonds (distance) P-C4' energy: -53.997 flat angles C4'-P-C4' energy: -66.748 flat angles P-C4'-P energy: -49.115 tors. eta vs tors. theta energy: -78.608 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -1076.357152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.357152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.148451 (E_RNA) where: Base-Base interactions energy: -757.675 where: short stacking energy: -317.569 Base-Backbone interact. energy: 0.100 local terms energy: -319.573111 where: bonds (distance) C4'-P energy: -57.400 bonds (distance) P-C4' energy: -61.155 flat angles C4'-P-C4' energy: -78.526 flat angles P-C4'-P energy: -43.204 tors. eta vs tors. theta energy: -79.288 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -1008.249595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.249595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.661898 (E_RNA) where: Base-Base interactions energy: -684.008 where: short stacking energy: -299.430 Base-Backbone interact. energy: -2.096 local terms energy: -324.557196 where: bonds (distance) C4'-P energy: -66.462 bonds (distance) P-C4' energy: -56.216 flat angles C4'-P-C4' energy: -78.367 flat angles P-C4'-P energy: -41.762 tors. eta vs tors. theta energy: -81.750 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -1034.967909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.967909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.805458 (E_RNA) where: Base-Base interactions energy: -721.594 where: short stacking energy: -293.975 Base-Backbone interact. energy: -2.345 local terms energy: -311.866182 where: bonds (distance) C4'-P energy: -66.245 bonds (distance) P-C4' energy: -66.331 flat angles C4'-P-C4' energy: -71.827 flat angles P-C4'-P energy: -44.190 tors. eta vs tors. theta energy: -63.273 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -1414.131939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.131939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.781184 (E_RNA) where: Base-Base interactions energy: -986.928 where: short stacking energy: -431.635 Base-Backbone interact. energy: -1.102 local terms energy: -426.750681 where: bonds (distance) C4'-P energy: -68.983 bonds (distance) P-C4' energy: -85.428 flat angles C4'-P-C4' energy: -86.132 flat angles P-C4'-P energy: -56.179 tors. eta vs tors. theta energy: -130.029 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -1305.342979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.342979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.768996 (E_RNA) where: Base-Base interactions energy: -899.558 where: short stacking energy: -392.426 Base-Backbone interact. energy: -1.174 local terms energy: -405.037091 where: bonds (distance) C4'-P energy: -72.639 bonds (distance) P-C4' energy: -81.858 flat angles C4'-P-C4' energy: -80.416 flat angles P-C4'-P energy: -52.583 tors. eta vs tors. theta energy: -117.541 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -1314.078345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.078345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.477891 (E_RNA) where: Base-Base interactions energy: -916.715 where: short stacking energy: -414.111 Base-Backbone interact. energy: -0.868 local terms energy: -396.894490 where: bonds (distance) C4'-P energy: -64.314 bonds (distance) P-C4' energy: -68.545 flat angles C4'-P-C4' energy: -83.939 flat angles P-C4'-P energy: -51.421 tors. eta vs tors. theta energy: -128.674 Dist. restrs. and SS energy: 0.400 (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: 425 Temperature: 1.050000 Total energy: -1245.212482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.212482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.356477 (E_RNA) where: Base-Base interactions energy: -861.907 where: short stacking energy: -377.792 Base-Backbone interact. energy: -1.381 local terms energy: -383.068515 where: bonds (distance) C4'-P energy: -73.888 bonds (distance) P-C4' energy: -76.468 flat angles C4'-P-C4' energy: -76.453 flat angles P-C4'-P energy: -53.509 tors. eta vs tors. theta energy: -102.751 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -1178.800452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.800452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.663114 (E_RNA) where: Base-Base interactions energy: -817.089 where: short stacking energy: -358.910 Base-Backbone interact. energy: -1.110 local terms energy: -361.464460 where: bonds (distance) C4'-P energy: -59.874 bonds (distance) P-C4' energy: -68.132 flat angles C4'-P-C4' energy: -83.583 flat angles P-C4'-P energy: -50.122 tors. eta vs tors. theta energy: -99.754 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -1101.952695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.952695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.191905 (E_RNA) where: Base-Base interactions energy: -762.135 where: short stacking energy: -340.800 Base-Backbone interact. energy: -1.150 local terms energy: -339.906605 where: bonds (distance) C4'-P energy: -54.681 bonds (distance) P-C4' energy: -72.309 flat angles C4'-P-C4' energy: -77.519 flat angles P-C4'-P energy: -45.990 tors. eta vs tors. theta energy: -89.408 Dist. restrs. and SS energy: 1.239 (S_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: 425 Temperature: 1.200000 Total energy: -1112.426999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.426999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.479845 (E_RNA) where: Base-Base interactions energy: -773.631 where: short stacking energy: -332.250 Base-Backbone interact. energy: 1.031 local terms energy: -340.879344 where: bonds (distance) C4'-P energy: -63.851 bonds (distance) P-C4' energy: -67.752 flat angles C4'-P-C4' energy: -71.223 flat angles P-C4'-P energy: -47.388 tors. eta vs tors. theta energy: -90.666 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -1089.129591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.129591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.717049 (E_RNA) where: Base-Base interactions energy: -750.715 where: short stacking energy: -315.512 Base-Backbone interact. energy: -0.222 local terms energy: -338.779926 where: bonds (distance) C4'-P energy: -47.527 bonds (distance) P-C4' energy: -69.289 flat angles C4'-P-C4' energy: -78.295 flat angles P-C4'-P energy: -56.031 tors. eta vs tors. theta energy: -87.636 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -968.770920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.770920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.661511 (E_RNA) where: Base-Base interactions energy: -672.017 where: short stacking energy: -263.937 Base-Backbone interact. energy: -1.297 local terms energy: -297.347640 where: bonds (distance) C4'-P energy: -45.066 bonds (distance) P-C4' energy: -77.655 flat angles C4'-P-C4' energy: -79.122 flat angles P-C4'-P energy: -40.458 tors. eta vs tors. theta energy: -55.047 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -1060.458396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.458396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.538875 (E_RNA) where: Base-Base interactions energy: -748.834 where: short stacking energy: -322.045 Base-Backbone interact. energy: -1.673 local terms energy: -311.031896 where: bonds (distance) C4'-P energy: -68.794 bonds (distance) P-C4' energy: -51.363 flat angles C4'-P-C4' energy: -63.578 flat angles P-C4'-P energy: -42.924 tors. eta vs tors. theta energy: -84.373 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -1392.019016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.019016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.735077 (E_RNA) where: Base-Base interactions energy: -976.550 where: short stacking energy: -430.229 Base-Backbone interact. energy: -0.191 local terms energy: -415.993964 where: bonds (distance) C4'-P energy: -79.835 bonds (distance) P-C4' energy: -65.424 flat angles C4'-P-C4' energy: -88.658 flat angles P-C4'-P energy: -59.478 tors. eta vs tors. theta energy: -122.599 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -1338.772513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.772513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.966251 (E_RNA) where: Base-Base interactions energy: -919.818 where: short stacking energy: -399.939 Base-Backbone interact. energy: -1.418 local terms energy: -417.730381 where: bonds (distance) C4'-P energy: -77.729 bonds (distance) P-C4' energy: -78.549 flat angles C4'-P-C4' energy: -92.720 flat angles P-C4'-P energy: -54.352 tors. eta vs tors. theta energy: -114.380 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -1266.599778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.599778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.254374 (E_RNA) where: Base-Base interactions energy: -857.569 where: short stacking energy: -374.251 Base-Backbone interact. energy: -0.164 local terms energy: -410.521326 where: bonds (distance) C4'-P energy: -72.756 bonds (distance) P-C4' energy: -78.423 flat angles C4'-P-C4' energy: -83.908 flat angles P-C4'-P energy: -60.263 tors. eta vs tors. theta energy: -115.172 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -1226.562420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.562420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.310773 (E_RNA) where: Base-Base interactions energy: -833.781 where: short stacking energy: -358.602 Base-Backbone interact. energy: -0.599 local terms energy: -392.931734 where: bonds (distance) C4'-P energy: -77.138 bonds (distance) P-C4' energy: -82.405 flat angles C4'-P-C4' energy: -88.581 flat angles P-C4'-P energy: -46.464 tors. eta vs tors. theta energy: -98.345 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -1182.043966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.043966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.286144 (E_RNA) where: Base-Base interactions energy: -815.659 where: short stacking energy: -355.890 Base-Backbone interact. energy: -1.407 local terms energy: -366.220593 where: bonds (distance) C4'-P energy: -68.398 bonds (distance) P-C4' energy: -67.065 flat angles C4'-P-C4' energy: -88.672 flat angles P-C4'-P energy: -47.115 tors. eta vs tors. theta energy: -94.971 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -1115.891162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.891162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.673886 (E_RNA) where: Base-Base interactions energy: -767.203 where: short stacking energy: -324.334 Base-Backbone interact. energy: -0.248 local terms energy: -349.222799 where: bonds (distance) C4'-P energy: -54.521 bonds (distance) P-C4' energy: -79.849 flat angles C4'-P-C4' energy: -78.097 flat angles P-C4'-P energy: -51.847 tors. eta vs tors. theta energy: -84.909 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -1117.363519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.363519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.038754 (E_RNA) where: Base-Base interactions energy: -771.724 where: short stacking energy: -330.195 Base-Backbone interact. energy: 2.118 local terms energy: -348.432062 where: bonds (distance) C4'-P energy: -70.556 bonds (distance) P-C4' energy: -71.675 flat angles C4'-P-C4' energy: -70.241 flat angles P-C4'-P energy: -55.511 tors. eta vs tors. theta energy: -80.449 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -1090.608216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.608216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.559111 (E_RNA) where: Base-Base interactions energy: -760.791 where: short stacking energy: -311.623 Base-Backbone interact. energy: -1.124 local terms energy: -329.644466 where: bonds (distance) C4'-P energy: -54.658 bonds (distance) P-C4' energy: -74.977 flat angles C4'-P-C4' energy: -65.805 flat angles P-C4'-P energy: -45.941 tors. eta vs tors. theta energy: -88.264 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -1039.397994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.397994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.321506 (E_RNA) where: Base-Base interactions energy: -719.461 where: short stacking energy: -307.443 Base-Backbone interact. energy: 0.306 local terms energy: -321.166312 where: bonds (distance) C4'-P energy: -52.680 bonds (distance) P-C4' energy: -69.866 flat angles C4'-P-C4' energy: -72.891 flat angles P-C4'-P energy: -41.977 tors. eta vs tors. theta energy: -83.754 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -949.629624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.629624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.051241 (E_RNA) where: Base-Base interactions energy: -649.667 where: short stacking energy: -254.405 Base-Backbone interact. energy: 1.583 local terms energy: -304.966440 where: bonds (distance) C4'-P energy: -65.744 bonds (distance) P-C4' energy: -69.681 flat angles C4'-P-C4' energy: -71.407 flat angles P-C4'-P energy: -40.518 tors. eta vs tors. theta energy: -57.617 Dist. restrs. and SS energy: 3.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -1387.427862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.427862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.088033 (E_RNA) where: Base-Base interactions energy: -952.825 where: short stacking energy: -417.542 Base-Backbone interact. energy: -0.738 local terms energy: -434.524482 where: bonds (distance) C4'-P energy: -79.033 bonds (distance) P-C4' energy: -83.865 flat angles C4'-P-C4' energy: -92.540 flat angles P-C4'-P energy: -56.841 tors. eta vs tors. theta energy: -122.246 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -1345.964083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.964083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.630414 (E_RNA) where: Base-Base interactions energy: -906.451 where: short stacking energy: -411.537 Base-Backbone interact. energy: -0.368 local terms energy: -439.811136 where: bonds (distance) C4'-P energy: -76.033 bonds (distance) P-C4' energy: -77.832 flat angles C4'-P-C4' energy: -93.648 flat angles P-C4'-P energy: -65.569 tors. eta vs tors. theta energy: -126.729 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -1294.879180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.879180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.281853 (E_RNA) where: Base-Base interactions energy: -892.838 where: short stacking energy: -395.827 Base-Backbone interact. energy: -2.495 local terms energy: -399.948969 where: bonds (distance) C4'-P energy: -68.580 bonds (distance) P-C4' energy: -80.507 flat angles C4'-P-C4' energy: -82.612 flat angles P-C4'-P energy: -53.848 tors. eta vs tors. theta energy: -114.402 Dist. restrs. and SS energy: 0.403 (S_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: 427 Temperature: 1.050000 Total energy: -1244.319210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.319210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.864161 (E_RNA) where: Base-Base interactions energy: -876.229 where: short stacking energy: -374.412 Base-Backbone interact. energy: -0.527 local terms energy: -368.108713 where: bonds (distance) C4'-P energy: -67.824 bonds (distance) P-C4' energy: -63.487 flat angles C4'-P-C4' energy: -74.150 flat angles P-C4'-P energy: -53.138 tors. eta vs tors. theta energy: -109.510 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -1194.483415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.483415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.887696 (E_RNA) where: Base-Base interactions energy: -822.568 where: short stacking energy: -360.633 Base-Backbone interact. energy: -0.488 local terms energy: -371.832152 where: bonds (distance) C4'-P energy: -70.690 bonds (distance) P-C4' energy: -63.142 flat angles C4'-P-C4' energy: -82.041 flat angles P-C4'-P energy: -50.689 tors. eta vs tors. theta energy: -105.270 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -1127.151915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.151915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.996041 (E_RNA) where: Base-Base interactions energy: -777.175 where: short stacking energy: -318.147 Base-Backbone interact. energy: -1.116 local terms energy: -349.704826 where: bonds (distance) C4'-P energy: -59.272 bonds (distance) P-C4' energy: -65.492 flat angles C4'-P-C4' energy: -74.702 flat angles P-C4'-P energy: -57.418 tors. eta vs tors. theta energy: -92.821 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -1101.859403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.859403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.794762 (E_RNA) where: Base-Base interactions energy: -786.521 where: short stacking energy: -345.167 Base-Backbone interact. energy: -0.096 local terms energy: -316.177445 where: bonds (distance) C4'-P energy: -50.152 bonds (distance) P-C4' energy: -65.074 flat angles C4'-P-C4' energy: -70.247 flat angles P-C4'-P energy: -40.681 tors. eta vs tors. theta energy: -90.023 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -1071.244587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.244587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.869109 (E_RNA) where: Base-Base interactions energy: -744.527 where: short stacking energy: -294.197 Base-Backbone interact. energy: 1.762 local terms energy: -329.104142 where: bonds (distance) C4'-P energy: -71.665 bonds (distance) P-C4' energy: -70.562 flat angles C4'-P-C4' energy: -76.505 flat angles P-C4'-P energy: -41.718 tors. eta vs tors. theta energy: -68.655 Dist. restrs. and SS energy: 0.625 (S_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: 427 Temperature: 1.300000 Total energy: -1063.702723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.702723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.503915 (E_RNA) where: Base-Base interactions energy: -750.302 where: short stacking energy: -309.526 Base-Backbone interact. energy: -1.846 local terms energy: -312.356459 where: bonds (distance) C4'-P energy: -56.421 bonds (distance) P-C4' energy: -71.692 flat angles C4'-P-C4' energy: -69.242 flat angles P-C4'-P energy: -36.637 tors. eta vs tors. theta energy: -78.364 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -980.285231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.285231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.003563 (E_RNA) where: Base-Base interactions energy: -690.193 where: short stacking energy: -299.993 Base-Backbone interact. energy: -1.080 local terms energy: -290.729912 where: bonds (distance) C4'-P energy: -56.762 bonds (distance) P-C4' energy: -57.684 flat angles C4'-P-C4' energy: -69.416 flat angles P-C4'-P energy: -40.139 tors. eta vs tors. theta energy: -66.729 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -1384.585736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.585736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.077787 (E_RNA) where: Base-Base interactions energy: -963.270 where: short stacking energy: -429.905 Base-Backbone interact. energy: 1.831 local terms energy: -423.638671 where: bonds (distance) C4'-P energy: -70.137 bonds (distance) P-C4' energy: -78.523 flat angles C4'-P-C4' energy: -88.910 flat angles P-C4'-P energy: -58.085 tors. eta vs tors. theta energy: -127.983 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -1334.140057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.140057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.389456 (E_RNA) where: Base-Base interactions energy: -905.526 where: short stacking energy: -407.954 Base-Backbone interact. energy: -0.396 local terms energy: -429.467679 where: bonds (distance) C4'-P energy: -76.540 bonds (distance) P-C4' energy: -78.759 flat angles C4'-P-C4' energy: -92.504 flat angles P-C4'-P energy: -63.318 tors. eta vs tors. theta energy: -118.347 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -1287.836735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.836735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.624564 (E_RNA) where: Base-Base interactions energy: -887.357 where: short stacking energy: -388.786 Base-Backbone interact. energy: -1.679 local terms energy: -399.588462 where: bonds (distance) C4'-P energy: -80.154 bonds (distance) P-C4' energy: -67.801 flat angles C4'-P-C4' energy: -82.505 flat angles P-C4'-P energy: -52.656 tors. eta vs tors. theta energy: -116.472 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -1273.416777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.416777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.302520 (E_RNA) where: Base-Base interactions energy: -873.607 where: short stacking energy: -400.505 Base-Backbone interact. energy: -0.449 local terms energy: -401.246591 where: bonds (distance) C4'-P energy: -72.977 bonds (distance) P-C4' energy: -66.281 flat angles C4'-P-C4' energy: -88.959 flat angles P-C4'-P energy: -56.496 tors. eta vs tors. theta energy: -116.534 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -1193.451407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.451407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.313985 (E_RNA) where: Base-Base interactions energy: -824.470 where: short stacking energy: -361.791 Base-Backbone interact. energy: -0.705 local terms energy: -369.138285 where: bonds (distance) C4'-P energy: -60.777 bonds (distance) P-C4' energy: -77.915 flat angles C4'-P-C4' energy: -72.431 flat angles P-C4'-P energy: -52.483 tors. eta vs tors. theta energy: -105.532 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -1136.482396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.482396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.244064 (E_RNA) where: Base-Base interactions energy: -769.039 where: short stacking energy: -339.815 Base-Backbone interact. energy: -1.895 local terms energy: -366.310041 where: bonds (distance) C4'-P energy: -71.573 bonds (distance) P-C4' energy: -69.598 flat angles C4'-P-C4' energy: -79.724 flat angles P-C4'-P energy: -49.967 tors. eta vs tors. theta energy: -95.450 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -1073.109001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.109001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.377647 (E_RNA) where: Base-Base interactions energy: -738.807 where: short stacking energy: -312.872 Base-Backbone interact. energy: 0.724 local terms energy: -336.294195 where: bonds (distance) C4'-P energy: -56.142 bonds (distance) P-C4' energy: -65.616 flat angles C4'-P-C4' energy: -79.083 flat angles P-C4'-P energy: -53.826 tors. eta vs tors. theta energy: -81.626 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -1053.946950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.946950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.795969 (E_RNA) where: Base-Base interactions energy: -725.490 where: short stacking energy: -304.630 Base-Backbone interact. energy: -1.593 local terms energy: -327.712802 where: bonds (distance) C4'-P energy: -62.264 bonds (distance) P-C4' energy: -62.108 flat angles C4'-P-C4' energy: -70.693 flat angles P-C4'-P energy: -47.617 tors. eta vs tors. theta energy: -85.031 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -1042.790026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.790026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.604356 (E_RNA) where: Base-Base interactions energy: -726.041 where: short stacking energy: -306.209 Base-Backbone interact. energy: 4.823 local terms energy: -322.386602 where: bonds (distance) C4'-P energy: -61.836 bonds (distance) P-C4' energy: -64.575 flat angles C4'-P-C4' energy: -66.847 flat angles P-C4'-P energy: -45.738 tors. eta vs tors. theta energy: -83.390 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -1031.114272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.114272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.162329 (E_RNA) where: Base-Base interactions energy: -752.228 where: short stacking energy: -308.582 Base-Backbone interact. energy: 0.618 local terms energy: -286.552817 where: bonds (distance) C4'-P energy: -51.882 bonds (distance) P-C4' energy: -54.877 flat angles C4'-P-C4' energy: -59.016 flat angles P-C4'-P energy: -34.821 tors. eta vs tors. theta energy: -85.957 Dist. restrs. and SS energy: 7.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -1416.423408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.423408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.963181 (E_RNA) where: Base-Base interactions energy: -991.286 where: short stacking energy: -448.622 Base-Backbone interact. energy: -0.130 local terms energy: -425.546948 where: bonds (distance) C4'-P energy: -64.103 bonds (distance) P-C4' energy: -74.077 flat angles C4'-P-C4' energy: -86.709 flat angles P-C4'-P energy: -61.205 tors. eta vs tors. theta energy: -139.452 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -1349.728844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.728844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.602765 (E_RNA) where: Base-Base interactions energy: -927.568 where: short stacking energy: -420.215 Base-Backbone interact. energy: -1.367 local terms energy: -421.667748 where: bonds (distance) C4'-P energy: -77.419 bonds (distance) P-C4' energy: -74.412 flat angles C4'-P-C4' energy: -87.509 flat angles P-C4'-P energy: -57.606 tors. eta vs tors. theta energy: -124.722 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -1237.718142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.718142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.106864 (E_RNA) where: Base-Base interactions energy: -863.775 where: short stacking energy: -380.856 Base-Backbone interact. energy: -0.258 local terms energy: -374.073385 where: bonds (distance) C4'-P energy: -62.275 bonds (distance) P-C4' energy: -65.595 flat angles C4'-P-C4' energy: -78.843 flat angles P-C4'-P energy: -57.351 tors. eta vs tors. theta energy: -110.010 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -1206.860696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.860696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.622924 (E_RNA) where: Base-Base interactions energy: -815.317 where: short stacking energy: -352.206 Base-Backbone interact. energy: -0.630 local terms energy: -391.676426 where: bonds (distance) C4'-P energy: -74.463 bonds (distance) P-C4' energy: -77.276 flat angles C4'-P-C4' energy: -78.613 flat angles P-C4'-P energy: -64.250 tors. eta vs tors. theta energy: -97.076 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -1207.252171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.252171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.783510 (E_RNA) where: Base-Base interactions energy: -846.042 where: short stacking energy: -359.088 Base-Backbone interact. energy: -0.408 local terms energy: -361.333460 where: bonds (distance) C4'-P energy: -68.587 bonds (distance) P-C4' energy: -59.384 flat angles C4'-P-C4' energy: -77.250 flat angles P-C4'-P energy: -47.808 tors. eta vs tors. theta energy: -108.306 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -1167.255283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.255283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.805946 (E_RNA) where: Base-Base interactions energy: -798.294 where: short stacking energy: -338.338 Base-Backbone interact. energy: -0.853 local terms energy: -368.659218 where: bonds (distance) C4'-P energy: -60.978 bonds (distance) P-C4' energy: -79.677 flat angles C4'-P-C4' energy: -70.157 flat angles P-C4'-P energy: -58.777 tors. eta vs tors. theta energy: -99.070 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -1098.599601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.599601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.430851 (E_RNA) where: Base-Base interactions energy: -767.920 where: short stacking energy: -333.766 Base-Backbone interact. energy: -1.834 local terms energy: -329.676987 where: bonds (distance) C4'-P energy: -59.912 bonds (distance) P-C4' energy: -56.144 flat angles C4'-P-C4' energy: -73.770 flat angles P-C4'-P energy: -47.808 tors. eta vs tors. theta energy: -92.044 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -1043.923015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.923015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.825517 (E_RNA) where: Base-Base interactions energy: -716.180 where: short stacking energy: -294.878 Base-Backbone interact. energy: -1.110 local terms energy: -327.535718 where: bonds (distance) C4'-P energy: -70.774 bonds (distance) P-C4' energy: -60.267 flat angles C4'-P-C4' energy: -71.985 flat angles P-C4'-P energy: -44.589 tors. eta vs tors. theta energy: -79.921 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -1016.730485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.730485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.649264 (E_RNA) where: Base-Base interactions energy: -697.154 where: short stacking energy: -275.548 Base-Backbone interact. energy: -1.336 local terms energy: -319.159273 where: bonds (distance) C4'-P energy: -61.619 bonds (distance) P-C4' energy: -65.683 flat angles C4'-P-C4' energy: -73.584 flat angles P-C4'-P energy: -44.032 tors. eta vs tors. theta energy: -74.242 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -1019.140391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.140391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.885046 (E_RNA) where: Base-Base interactions energy: -712.058 where: short stacking energy: -287.150 Base-Backbone interact. energy: -0.399 local terms energy: -308.427782 where: bonds (distance) C4'-P energy: -60.019 bonds (distance) P-C4' energy: -57.074 flat angles C4'-P-C4' energy: -75.877 flat angles P-C4'-P energy: -32.409 tors. eta vs tors. theta energy: -83.049 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -1388.211758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.211758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.815139 (E_RNA) where: Base-Base interactions energy: -970.410 where: short stacking energy: -434.228 Base-Backbone interact. energy: 0.110 local terms energy: -418.515821 where: bonds (distance) C4'-P energy: -65.351 bonds (distance) P-C4' energy: -74.356 flat angles C4'-P-C4' energy: -87.604 flat angles P-C4'-P energy: -59.534 tors. eta vs tors. theta energy: -131.671 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -1365.655289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.655289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.595752 (E_RNA) where: Base-Base interactions energy: -942.058 where: short stacking energy: -414.527 Base-Backbone interact. energy: -0.288 local terms energy: -424.249765 where: bonds (distance) C4'-P energy: -76.179 bonds (distance) P-C4' energy: -86.539 flat angles C4'-P-C4' energy: -83.054 flat angles P-C4'-P energy: -55.637 tors. eta vs tors. theta energy: -122.840 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -1252.315978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.315978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.190911 (E_RNA) where: Base-Base interactions energy: -846.420 where: short stacking energy: -378.663 Base-Backbone interact. energy: -0.231 local terms energy: -406.540228 where: bonds (distance) C4'-P energy: -74.770 bonds (distance) P-C4' energy: -67.739 flat angles C4'-P-C4' energy: -86.735 flat angles P-C4'-P energy: -60.445 tors. eta vs tors. theta energy: -116.851 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -1197.055287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.055287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.363420 (E_RNA) where: Base-Base interactions energy: -821.810 where: short stacking energy: -359.137 Base-Backbone interact. energy: -1.096 local terms energy: -374.457430 where: bonds (distance) C4'-P energy: -66.438 bonds (distance) P-C4' energy: -70.927 flat angles C4'-P-C4' energy: -81.730 flat angles P-C4'-P energy: -58.694 tors. eta vs tors. theta energy: -96.668 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -1195.640803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.640803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.359558 (E_RNA) where: Base-Base interactions energy: -833.965 where: short stacking energy: -351.382 Base-Backbone interact. energy: 0.064 local terms energy: -362.458822 where: bonds (distance) C4'-P energy: -71.884 bonds (distance) P-C4' energy: -76.275 flat angles C4'-P-C4' energy: -67.137 flat angles P-C4'-P energy: -43.494 tors. eta vs tors. theta energy: -103.669 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -1161.404089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.404089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.131272 (E_RNA) where: Base-Base interactions energy: -796.668 where: short stacking energy: -338.388 Base-Backbone interact. energy: -0.137 local terms energy: -365.326343 where: bonds (distance) C4'-P energy: -52.210 bonds (distance) P-C4' energy: -79.112 flat angles C4'-P-C4' energy: -74.841 flat angles P-C4'-P energy: -51.461 tors. eta vs tors. theta energy: -107.702 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -1101.240651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.240651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.483492 (E_RNA) where: Base-Base interactions energy: -786.932 where: short stacking energy: -329.560 Base-Backbone interact. energy: 0.384 local terms energy: -315.935222 where: bonds (distance) C4'-P energy: -53.418 bonds (distance) P-C4' energy: -66.471 flat angles C4'-P-C4' energy: -62.831 flat angles P-C4'-P energy: -46.637 tors. eta vs tors. theta energy: -86.578 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -1055.646168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.646168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.499671 (E_RNA) where: Base-Base interactions energy: -743.677 where: short stacking energy: -306.878 Base-Backbone interact. energy: -1.688 local terms energy: -311.134601 where: bonds (distance) C4'-P energy: -68.608 bonds (distance) P-C4' energy: -56.262 flat angles C4'-P-C4' energy: -65.800 flat angles P-C4'-P energy: -43.079 tors. eta vs tors. theta energy: -77.386 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -1062.318904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.318904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.519374 (E_RNA) where: Base-Base interactions energy: -758.614 where: short stacking energy: -315.498 Base-Backbone interact. energy: -0.670 local terms energy: -304.235983 where: bonds (distance) C4'-P energy: -63.118 bonds (distance) P-C4' energy: -61.340 flat angles C4'-P-C4' energy: -59.947 flat angles P-C4'-P energy: -39.283 tors. eta vs tors. theta energy: -80.548 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -1030.029750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.029750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.298017 (E_RNA) where: Base-Base interactions energy: -738.399 where: short stacking energy: -304.551 Base-Backbone interact. energy: -0.007 local terms energy: -291.891804 where: bonds (distance) C4'-P energy: -60.378 bonds (distance) P-C4' energy: -52.785 flat angles C4'-P-C4' energy: -62.856 flat angles P-C4'-P energy: -35.873 tors. eta vs tors. theta energy: -80.000 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -1370.379260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.379260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.842608 (E_RNA) where: Base-Base interactions energy: -944.860 where: short stacking energy: -410.210 Base-Backbone interact. energy: -0.152 local terms energy: -425.830493 where: bonds (distance) C4'-P energy: -68.952 bonds (distance) P-C4' energy: -76.165 flat angles C4'-P-C4' energy: -96.887 flat angles P-C4'-P energy: -61.108 tors. eta vs tors. theta energy: -122.719 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -1310.166901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.166901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.270369 (E_RNA) where: Base-Base interactions energy: -908.844 where: short stacking energy: -382.745 Base-Backbone interact. energy: -1.040 local terms energy: -401.386431 where: bonds (distance) C4'-P energy: -76.842 bonds (distance) P-C4' energy: -79.695 flat angles C4'-P-C4' energy: -76.765 flat angles P-C4'-P energy: -54.909 tors. eta vs tors. theta energy: -113.176 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -1275.086445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.086445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.653829 (E_RNA) where: Base-Base interactions energy: -878.321 where: short stacking energy: -397.836 Base-Backbone interact. energy: -0.532 local terms energy: -396.800678 where: bonds (distance) C4'-P energy: -67.311 bonds (distance) P-C4' energy: -64.278 flat angles C4'-P-C4' energy: -86.600 flat angles P-C4'-P energy: -61.181 tors. eta vs tors. theta energy: -117.430 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -1249.552981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.552981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.251734 (E_RNA) where: Base-Base interactions energy: -877.488 where: short stacking energy: -372.398 Base-Backbone interact. energy: -1.334 local terms energy: -371.429382 where: bonds (distance) C4'-P energy: -58.460 bonds (distance) P-C4' energy: -77.736 flat angles C4'-P-C4' energy: -89.285 flat angles P-C4'-P energy: -45.658 tors. eta vs tors. theta energy: -100.292 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -1196.379742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.379742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.132143 (E_RNA) where: Base-Base interactions energy: -821.540 where: short stacking energy: -351.279 Base-Backbone interact. energy: -0.708 local terms energy: -374.884894 where: bonds (distance) C4'-P energy: -59.271 bonds (distance) P-C4' energy: -61.282 flat angles C4'-P-C4' energy: -87.920 flat angles P-C4'-P energy: -56.905 tors. eta vs tors. theta energy: -109.507 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -1185.151512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.151512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.066523 (E_RNA) where: Base-Base interactions energy: -819.473 where: short stacking energy: -373.903 Base-Backbone interact. energy: -0.899 local terms energy: -365.694112 where: bonds (distance) C4'-P energy: -58.770 bonds (distance) P-C4' energy: -55.892 flat angles C4'-P-C4' energy: -82.870 flat angles P-C4'-P energy: -56.854 tors. eta vs tors. theta energy: -111.308 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -1112.136149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.136149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.020007 (E_RNA) where: Base-Base interactions energy: -757.953 where: short stacking energy: -312.088 Base-Backbone interact. energy: -1.125 local terms energy: -353.941976 where: bonds (distance) C4'-P energy: -75.952 bonds (distance) P-C4' energy: -69.021 flat angles C4'-P-C4' energy: -75.972 flat angles P-C4'-P energy: -43.760 tors. eta vs tors. theta energy: -89.237 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -1090.706263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.706263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.489070 (E_RNA) where: Base-Base interactions energy: -765.329 where: short stacking energy: -325.930 Base-Backbone interact. energy: 2.725 local terms energy: -328.885751 where: bonds (distance) C4'-P energy: -56.054 bonds (distance) P-C4' energy: -66.819 flat angles C4'-P-C4' energy: -75.568 flat angles P-C4'-P energy: -50.528 tors. eta vs tors. theta energy: -79.917 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -1066.964460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.964460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.561164 (E_RNA) where: Base-Base interactions energy: -751.790 where: short stacking energy: -311.875 Base-Backbone interact. energy: 1.864 local terms energy: -317.634916 where: bonds (distance) C4'-P energy: -53.699 bonds (distance) P-C4' energy: -50.734 flat angles C4'-P-C4' energy: -72.957 flat angles P-C4'-P energy: -62.429 tors. eta vs tors. theta energy: -77.816 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -987.308948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.308948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.416488 (E_RNA) where: Base-Base interactions energy: -676.092 where: short stacking energy: -276.002 Base-Backbone interact. energy: 7.759 local terms energy: -320.083674 where: bonds (distance) C4'-P energy: -67.918 bonds (distance) P-C4' energy: -64.630 flat angles C4'-P-C4' energy: -71.047 flat angles P-C4'-P energy: -45.161 tors. eta vs tors. theta energy: -71.327 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -1382.051397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.051397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.772595 (E_RNA) where: Base-Base interactions energy: -951.034 where: short stacking energy: -425.109 Base-Backbone interact. energy: -0.940 local terms energy: -430.797864 where: bonds (distance) C4'-P energy: -72.032 bonds (distance) P-C4' energy: -81.926 flat angles C4'-P-C4' energy: -84.298 flat angles P-C4'-P energy: -71.058 tors. eta vs tors. theta energy: -121.484 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -1347.066660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.066660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.731436 (E_RNA) where: Base-Base interactions energy: -908.284 where: short stacking energy: -417.982 Base-Backbone interact. energy: -0.217 local terms energy: -440.230028 where: bonds (distance) C4'-P energy: -74.374 bonds (distance) P-C4' energy: -73.688 flat angles C4'-P-C4' energy: -87.214 flat angles P-C4'-P energy: -68.045 tors. eta vs tors. theta energy: -136.909 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -1294.523673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.523673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.825297 (E_RNA) where: Base-Base interactions energy: -890.159 where: short stacking energy: -413.939 Base-Backbone interact. energy: -0.753 local terms energy: -403.913422 where: bonds (distance) C4'-P energy: -77.711 bonds (distance) P-C4' energy: -61.916 flat angles C4'-P-C4' energy: -85.060 flat angles P-C4'-P energy: -61.663 tors. eta vs tors. theta energy: -117.563 Dist. restrs. and SS energy: 0.302 (S_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: 432 Temperature: 1.050000 Total energy: -1221.936528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.936528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.768789 (E_RNA) where: Base-Base interactions energy: -831.392 where: short stacking energy: -374.803 Base-Backbone interact. energy: -1.334 local terms energy: -390.042812 where: bonds (distance) C4'-P energy: -71.368 bonds (distance) P-C4' energy: -75.312 flat angles C4'-P-C4' energy: -76.157 flat angles P-C4'-P energy: -61.232 tors. eta vs tors. theta energy: -105.974 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -1217.037037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.037037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.699130 (E_RNA) where: Base-Base interactions energy: -838.785 where: short stacking energy: -365.058 Base-Backbone interact. energy: -1.077 local terms energy: -377.836897 where: bonds (distance) C4'-P energy: -70.184 bonds (distance) P-C4' energy: -73.922 flat angles C4'-P-C4' energy: -75.309 flat angles P-C4'-P energy: -60.337 tors. eta vs tors. theta energy: -98.085 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -1157.181405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.181405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.961014 (E_RNA) where: Base-Base interactions energy: -797.897 where: short stacking energy: -351.698 Base-Backbone interact. energy: 0.158 local terms energy: -360.222161 where: bonds (distance) C4'-P energy: -62.576 bonds (distance) P-C4' energy: -66.008 flat angles C4'-P-C4' energy: -82.307 flat angles P-C4'-P energy: -51.755 tors. eta vs tors. theta energy: -97.577 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -1122.482073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.482073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.644539 (E_RNA) where: Base-Base interactions energy: -776.897 where: short stacking energy: -334.245 Base-Backbone interact. energy: 1.101 local terms energy: -347.849338 where: bonds (distance) C4'-P energy: -74.452 bonds (distance) P-C4' energy: -74.465 flat angles C4'-P-C4' energy: -79.573 flat angles P-C4'-P energy: -36.337 tors. eta vs tors. theta energy: -83.023 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -1072.650040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.650040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.800960 (E_RNA) where: Base-Base interactions energy: -764.925 where: short stacking energy: -327.571 Base-Backbone interact. energy: -1.331 local terms energy: -307.544171 where: bonds (distance) C4'-P energy: -59.286 bonds (distance) P-C4' energy: -63.761 flat angles C4'-P-C4' energy: -55.321 flat angles P-C4'-P energy: -41.129 tors. eta vs tors. theta energy: -88.047 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -1020.835881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.835881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.217358 (E_RNA) where: Base-Base interactions energy: -722.011 where: short stacking energy: -300.804 Base-Backbone interact. energy: -0.641 local terms energy: -298.565205 where: bonds (distance) C4'-P energy: -60.928 bonds (distance) P-C4' energy: -55.701 flat angles C4'-P-C4' energy: -64.236 flat angles P-C4'-P energy: -39.766 tors. eta vs tors. theta energy: -77.933 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -1011.911418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.911418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.916877 (E_RNA) where: Base-Base interactions energy: -708.708 where: short stacking energy: -293.820 Base-Backbone interact. energy: 3.155 local terms energy: -307.363912 where: bonds (distance) C4'-P energy: -61.025 bonds (distance) P-C4' energy: -54.770 flat angles C4'-P-C4' energy: -68.824 flat angles P-C4'-P energy: -45.121 tors. eta vs tors. theta energy: -77.623 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -1384.354797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.354797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.137011 (E_RNA) where: Base-Base interactions energy: -954.822 where: short stacking energy: -414.217 Base-Backbone interact. energy: -2.222 local terms energy: -428.093023 where: bonds (distance) C4'-P energy: -82.791 bonds (distance) P-C4' energy: -77.444 flat angles C4'-P-C4' energy: -80.930 flat angles P-C4'-P energy: -61.854 tors. eta vs tors. theta energy: -125.075 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -1354.254731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.254731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.059291 (E_RNA) where: Base-Base interactions energy: -914.720 where: short stacking energy: -416.597 Base-Backbone interact. energy: -1.893 local terms energy: -438.446114 where: bonds (distance) C4'-P energy: -77.010 bonds (distance) P-C4' energy: -86.646 flat angles C4'-P-C4' energy: -92.776 flat angles P-C4'-P energy: -58.223 tors. eta vs tors. theta energy: -123.792 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -1278.583247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.583247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.261955 (E_RNA) where: Base-Base interactions energy: -867.528 where: short stacking energy: -398.412 Base-Backbone interact. energy: -0.381 local terms energy: -411.353211 where: bonds (distance) C4'-P energy: -73.015 bonds (distance) P-C4' energy: -81.047 flat angles C4'-P-C4' energy: -81.690 flat angles P-C4'-P energy: -57.753 tors. eta vs tors. theta energy: -117.848 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -1238.705575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.705575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.252597 (E_RNA) where: Base-Base interactions energy: -870.920 where: short stacking energy: -384.430 Base-Backbone interact. energy: -1.070 local terms energy: -367.261868 where: bonds (distance) C4'-P energy: -59.067 bonds (distance) P-C4' energy: -76.414 flat angles C4'-P-C4' energy: -81.335 flat angles P-C4'-P energy: -56.815 tors. eta vs tors. theta energy: -93.631 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -1191.833838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.833838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.385203 (E_RNA) where: Base-Base interactions energy: -825.721 where: short stacking energy: -343.181 Base-Backbone interact. energy: 1.511 local terms energy: -368.174881 where: bonds (distance) C4'-P energy: -67.696 bonds (distance) P-C4' energy: -80.129 flat angles C4'-P-C4' energy: -64.297 flat angles P-C4'-P energy: -55.376 tors. eta vs tors. theta energy: -100.676 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -1130.722012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.722012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.519301 (E_RNA) where: Base-Base interactions energy: -791.575 where: short stacking energy: -338.154 Base-Backbone interact. energy: 0.929 local terms energy: -340.872868 where: bonds (distance) C4'-P energy: -68.477 bonds (distance) P-C4' energy: -73.116 flat angles C4'-P-C4' energy: -71.436 flat angles P-C4'-P energy: -39.890 tors. eta vs tors. theta energy: -87.955 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -1109.244292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.244292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.993754 (E_RNA) where: Base-Base interactions energy: -792.406 where: short stacking energy: -338.588 Base-Backbone interact. energy: -1.182 local terms energy: -316.405822 where: bonds (distance) C4'-P energy: -46.561 bonds (distance) P-C4' energy: -58.231 flat angles C4'-P-C4' energy: -71.943 flat angles P-C4'-P energy: -58.266 tors. eta vs tors. theta energy: -81.405 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -1067.800391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.800391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.553719 (E_RNA) where: Base-Base interactions energy: -722.812 where: short stacking energy: -312.564 Base-Backbone interact. energy: -2.214 local terms energy: -343.528599 where: bonds (distance) C4'-P energy: -64.876 bonds (distance) P-C4' energy: -60.831 flat angles C4'-P-C4' energy: -73.451 flat angles P-C4'-P energy: -52.321 tors. eta vs tors. theta energy: -92.050 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -1043.354498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.354498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.378488 (E_RNA) where: Base-Base interactions energy: -729.094 where: short stacking energy: -293.383 Base-Backbone interact. energy: -1.718 local terms energy: -313.566856 where: bonds (distance) C4'-P energy: -67.341 bonds (distance) P-C4' energy: -75.126 flat angles C4'-P-C4' energy: -69.464 flat angles P-C4'-P energy: -28.023 tors. eta vs tors. theta energy: -73.613 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -1005.392482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.392482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.045580 (E_RNA) where: Base-Base interactions energy: -695.877 where: short stacking energy: -276.938 Base-Backbone interact. energy: 1.207 local terms energy: -312.375696 where: bonds (distance) C4'-P energy: -73.830 bonds (distance) P-C4' energy: -61.899 flat angles C4'-P-C4' energy: -75.119 flat angles P-C4'-P energy: -31.580 tors. eta vs tors. theta energy: -69.948 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -1379.586277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.586277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.013399 (E_RNA) where: Base-Base interactions energy: -956.269 where: short stacking energy: -435.092 Base-Backbone interact. energy: -1.217 local terms energy: -422.528154 where: bonds (distance) C4'-P energy: -68.278 bonds (distance) P-C4' energy: -72.076 flat angles C4'-P-C4' energy: -88.970 flat angles P-C4'-P energy: -67.756 tors. eta vs tors. theta energy: -125.448 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -1306.732486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.732486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.686725 (E_RNA) where: Base-Base interactions energy: -899.178 where: short stacking energy: -397.388 Base-Backbone interact. energy: -0.729 local terms energy: -407.780293 where: bonds (distance) C4'-P energy: -64.302 bonds (distance) P-C4' energy: -78.126 flat angles C4'-P-C4' energy: -88.428 flat angles P-C4'-P energy: -55.738 tors. eta vs tors. theta energy: -121.186 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -1269.650072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.650072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.813484 (E_RNA) where: Base-Base interactions energy: -878.445 where: short stacking energy: -397.994 Base-Backbone interact. energy: 0.079 local terms energy: -391.447892 where: bonds (distance) C4'-P energy: -66.560 bonds (distance) P-C4' energy: -69.169 flat angles C4'-P-C4' energy: -79.714 flat angles P-C4'-P energy: -52.239 tors. eta vs tors. theta energy: -123.766 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -1205.380555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.380555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.674108 (E_RNA) where: Base-Base interactions energy: -839.713 where: short stacking energy: -385.504 Base-Backbone interact. energy: -0.366 local terms energy: -366.595821 where: bonds (distance) C4'-P energy: -63.078 bonds (distance) P-C4' energy: -65.256 flat angles C4'-P-C4' energy: -80.810 flat angles P-C4'-P energy: -47.990 tors. eta vs tors. theta energy: -109.461 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -1146.888087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.888087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.978778 (E_RNA) where: Base-Base interactions energy: -806.236 where: short stacking energy: -345.885 Base-Backbone interact. energy: -0.975 local terms energy: -340.768107 where: bonds (distance) C4'-P energy: -54.482 bonds (distance) P-C4' energy: -68.951 flat angles C4'-P-C4' energy: -73.105 flat angles P-C4'-P energy: -49.636 tors. eta vs tors. theta energy: -94.593 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -1131.435373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.435373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.006230 (E_RNA) where: Base-Base interactions energy: -779.223 where: short stacking energy: -321.785 Base-Backbone interact. energy: -0.882 local terms energy: -352.900874 where: bonds (distance) C4'-P energy: -62.825 bonds (distance) P-C4' energy: -73.500 flat angles C4'-P-C4' energy: -70.859 flat angles P-C4'-P energy: -53.570 tors. eta vs tors. theta energy: -92.147 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -1134.864523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.864523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.989404 (E_RNA) where: Base-Base interactions energy: -783.020 where: short stacking energy: -340.515 Base-Backbone interact. energy: -2.319 local terms energy: -350.650107 where: bonds (distance) C4'-P energy: -68.448 bonds (distance) P-C4' energy: -69.301 flat angles C4'-P-C4' energy: -73.572 flat angles P-C4'-P energy: -48.316 tors. eta vs tors. theta energy: -91.012 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -1070.329457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.329457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.623964 (E_RNA) where: Base-Base interactions energy: -737.180 where: short stacking energy: -320.449 Base-Backbone interact. energy: -1.892 local terms energy: -332.552772 where: bonds (distance) C4'-P energy: -51.079 bonds (distance) P-C4' energy: -66.389 flat angles C4'-P-C4' energy: -77.734 flat angles P-C4'-P energy: -49.669 tors. eta vs tors. theta energy: -87.682 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -1065.581336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.581336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.959407 (E_RNA) where: Base-Base interactions energy: -727.269 where: short stacking energy: -302.704 Base-Backbone interact. energy: 3.487 local terms energy: -343.177180 where: bonds (distance) C4'-P energy: -57.753 bonds (distance) P-C4' energy: -68.831 flat angles C4'-P-C4' energy: -89.600 flat angles P-C4'-P energy: -49.717 tors. eta vs tors. theta energy: -77.275 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -1017.407221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.407221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.833575 (E_RNA) where: Base-Base interactions energy: -717.622 where: short stacking energy: -277.783 Base-Backbone interact. energy: -0.948 local terms energy: -299.263912 where: bonds (distance) C4'-P energy: -69.319 bonds (distance) P-C4' energy: -59.134 flat angles C4'-P-C4' energy: -52.520 flat angles P-C4'-P energy: -31.758 tors. eta vs tors. theta energy: -86.532 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -1387.795438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.795438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.591664 (E_RNA) where: Base-Base interactions energy: -938.182 where: short stacking energy: -424.353 Base-Backbone interact. energy: -0.143 local terms energy: -450.266628 where: bonds (distance) C4'-P energy: -85.010 bonds (distance) P-C4' energy: -81.336 flat angles C4'-P-C4' energy: -97.673 flat angles P-C4'-P energy: -63.334 tors. eta vs tors. theta energy: -122.914 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -1332.222458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.222458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.785099 (E_RNA) where: Base-Base interactions energy: -921.426 where: short stacking energy: -406.760 Base-Backbone interact. energy: 0.365 local terms energy: -413.723986 where: bonds (distance) C4'-P energy: -62.384 bonds (distance) P-C4' energy: -88.303 flat angles C4'-P-C4' energy: -85.545 flat angles P-C4'-P energy: -49.638 tors. eta vs tors. theta energy: -127.855 Dist. restrs. and SS energy: 2.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -1278.453090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.453090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.068769 (E_RNA) where: Base-Base interactions energy: -885.106 where: short stacking energy: -402.603 Base-Backbone interact. energy: -0.981 local terms energy: -392.982588 where: bonds (distance) C4'-P energy: -68.234 bonds (distance) P-C4' energy: -75.741 flat angles C4'-P-C4' energy: -78.826 flat angles P-C4'-P energy: -57.429 tors. eta vs tors. theta energy: -112.753 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -1222.810498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.810498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.912954 (E_RNA) where: Base-Base interactions energy: -838.217 where: short stacking energy: -362.589 Base-Backbone interact. energy: -0.836 local terms energy: -384.859901 where: bonds (distance) C4'-P energy: -61.749 bonds (distance) P-C4' energy: -69.957 flat angles C4'-P-C4' energy: -90.961 flat angles P-C4'-P energy: -51.730 tors. eta vs tors. theta energy: -110.463 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -1149.252157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.252157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.730331 (E_RNA) where: Base-Base interactions energy: -798.396 where: short stacking energy: -332.748 Base-Backbone interact. energy: -1.171 local terms energy: -350.162863 where: bonds (distance) C4'-P energy: -59.010 bonds (distance) P-C4' energy: -76.141 flat angles C4'-P-C4' energy: -80.793 flat angles P-C4'-P energy: -47.870 tors. eta vs tors. theta energy: -86.348 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -1153.904667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.904667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.300535 (E_RNA) where: Base-Base interactions energy: -772.215 where: short stacking energy: -343.316 Base-Backbone interact. energy: 2.230 local terms energy: -387.315726 where: bonds (distance) C4'-P energy: -82.588 bonds (distance) P-C4' energy: -77.173 flat angles C4'-P-C4' energy: -72.120 flat angles P-C4'-P energy: -57.164 tors. eta vs tors. theta energy: -98.271 Dist. restrs. and SS energy: 3.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -1115.957258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.957258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.763725 (E_RNA) where: Base-Base interactions energy: -769.768 where: short stacking energy: -330.931 Base-Backbone interact. energy: -1.178 local terms energy: -345.817730 where: bonds (distance) C4'-P energy: -62.421 bonds (distance) P-C4' energy: -72.399 flat angles C4'-P-C4' energy: -69.511 flat angles P-C4'-P energy: -48.305 tors. eta vs tors. theta energy: -93.181 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -1088.154520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.154520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.971137 (E_RNA) where: Base-Base interactions energy: -741.654 where: short stacking energy: -308.324 Base-Backbone interact. energy: -0.751 local terms energy: -346.566007 where: bonds (distance) C4'-P energy: -72.881 bonds (distance) P-C4' energy: -69.600 flat angles C4'-P-C4' energy: -62.316 flat angles P-C4'-P energy: -57.921 tors. eta vs tors. theta energy: -83.848 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -1069.286791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.286791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.438708 (E_RNA) where: Base-Base interactions energy: -763.909 where: short stacking energy: -307.917 Base-Backbone interact. energy: 1.725 local terms energy: -308.254907 where: bonds (distance) C4'-P energy: -51.604 bonds (distance) P-C4' energy: -52.444 flat angles C4'-P-C4' energy: -69.364 flat angles P-C4'-P energy: -45.989 tors. eta vs tors. theta energy: -88.854 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -1036.160096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.160096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.522482 (E_RNA) where: Base-Base interactions energy: -733.513 where: short stacking energy: -304.373 Base-Backbone interact. energy: -2.696 local terms energy: -301.313399 where: bonds (distance) C4'-P energy: -55.000 bonds (distance) P-C4' energy: -58.172 flat angles C4'-P-C4' energy: -65.433 flat angles P-C4'-P energy: -36.810 tors. eta vs tors. theta energy: -85.899 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -1345.217087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.217087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.776355 (E_RNA) where: Base-Base interactions energy: -922.697 where: short stacking energy: -412.801 Base-Backbone interact. energy: -0.058 local terms energy: -423.021262 where: bonds (distance) C4'-P energy: -72.030 bonds (distance) P-C4' energy: -74.450 flat angles C4'-P-C4' energy: -92.876 flat angles P-C4'-P energy: -68.334 tors. eta vs tors. theta energy: -115.331 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -1385.341500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.341500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.658905 (E_RNA) where: Base-Base interactions energy: -967.620 where: short stacking energy: -412.890 Base-Backbone interact. energy: 0.092 local terms energy: -419.130189 where: bonds (distance) C4'-P energy: -63.456 bonds (distance) P-C4' energy: -89.208 flat angles C4'-P-C4' energy: -83.902 flat angles P-C4'-P energy: -62.589 tors. eta vs tors. theta energy: -119.976 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -1278.297638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.297638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.438551 (E_RNA) where: Base-Base interactions energy: -871.314 where: short stacking energy: -390.064 Base-Backbone interact. energy: -0.998 local terms energy: -406.127204 where: bonds (distance) C4'-P energy: -74.719 bonds (distance) P-C4' energy: -78.137 flat angles C4'-P-C4' energy: -83.770 flat angles P-C4'-P energy: -55.816 tors. eta vs tors. theta energy: -113.686 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -1241.439973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.439973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.172450 (E_RNA) where: Base-Base interactions energy: -843.061 where: short stacking energy: -379.974 Base-Backbone interact. energy: -0.737 local terms energy: -398.375172 where: bonds (distance) C4'-P energy: -67.666 bonds (distance) P-C4' energy: -78.316 flat angles C4'-P-C4' energy: -88.449 flat angles P-C4'-P energy: -57.614 tors. eta vs tors. theta energy: -106.330 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -1213.912500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.912500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.694514 (E_RNA) where: Base-Base interactions energy: -834.180 where: short stacking energy: -370.216 Base-Backbone interact. energy: -1.185 local terms energy: -379.329376 where: bonds (distance) C4'-P energy: -73.694 bonds (distance) P-C4' energy: -74.022 flat angles C4'-P-C4' energy: -72.134 flat angles P-C4'-P energy: -59.142 tors. eta vs tors. theta energy: -100.337 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -1160.491750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.491750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.977829 (E_RNA) where: Base-Base interactions energy: -803.062 where: short stacking energy: -352.131 Base-Backbone interact. energy: -1.820 local terms energy: -356.096018 where: bonds (distance) C4'-P energy: -57.161 bonds (distance) P-C4' energy: -66.838 flat angles C4'-P-C4' energy: -77.213 flat angles P-C4'-P energy: -48.564 tors. eta vs tors. theta energy: -106.321 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -1122.574384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.574384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.293150 (E_RNA) where: Base-Base interactions energy: -783.479 where: short stacking energy: -331.441 Base-Backbone interact. energy: -0.375 local terms energy: -339.439516 where: bonds (distance) C4'-P energy: -55.061 bonds (distance) P-C4' energy: -64.225 flat angles C4'-P-C4' energy: -74.320 flat angles P-C4'-P energy: -61.186 tors. eta vs tors. theta energy: -84.647 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -1096.751549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.751549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.409969 (E_RNA) where: Base-Base interactions energy: -759.969 where: short stacking energy: -304.465 Base-Backbone interact. energy: -2.208 local terms energy: -335.232905 where: bonds (distance) C4'-P energy: -59.443 bonds (distance) P-C4' energy: -58.747 flat angles C4'-P-C4' energy: -71.168 flat angles P-C4'-P energy: -55.067 tors. eta vs tors. theta energy: -90.808 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -1060.913562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.913562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.486079 (E_RNA) where: Base-Base interactions energy: -735.290 where: short stacking energy: -311.096 Base-Backbone interact. energy: 0.210 local terms energy: -327.406486 where: bonds (distance) C4'-P energy: -69.434 bonds (distance) P-C4' energy: -61.446 flat angles C4'-P-C4' energy: -64.742 flat angles P-C4'-P energy: -40.670 tors. eta vs tors. theta energy: -91.114 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -1023.646948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.646948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.190256 (E_RNA) where: Base-Base interactions energy: -719.638 where: short stacking energy: -287.009 Base-Backbone interact. energy: -1.092 local terms energy: -303.460032 where: bonds (distance) C4'-P energy: -55.018 bonds (distance) P-C4' energy: -65.390 flat angles C4'-P-C4' energy: -69.342 flat angles P-C4'-P energy: -34.420 tors. eta vs tors. theta energy: -79.290 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -1350.295304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.295304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.626338 (E_RNA) where: Base-Base interactions energy: -929.187 where: short stacking energy: -424.013 Base-Backbone interact. energy: -0.346 local terms energy: -421.093445 where: bonds (distance) C4'-P energy: -79.569 bonds (distance) P-C4' energy: -72.771 flat angles C4'-P-C4' energy: -90.730 flat angles P-C4'-P energy: -57.952 tors. eta vs tors. theta energy: -120.070 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -1389.805114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.805114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.991753 (E_RNA) where: Base-Base interactions energy: -967.834 where: short stacking energy: -423.631 Base-Backbone interact. energy: 1.106 local terms energy: -424.263716 where: bonds (distance) C4'-P energy: -69.875 bonds (distance) P-C4' energy: -70.796 flat angles C4'-P-C4' energy: -90.327 flat angles P-C4'-P energy: -62.759 tors. eta vs tors. theta energy: -130.507 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -1266.981960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.981960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.702779 (E_RNA) where: Base-Base interactions energy: -871.604 where: short stacking energy: -391.555 Base-Backbone interact. energy: -0.742 local terms energy: -395.356586 where: bonds (distance) C4'-P energy: -63.182 bonds (distance) P-C4' energy: -77.493 flat angles C4'-P-C4' energy: -84.740 flat angles P-C4'-P energy: -57.810 tors. eta vs tors. theta energy: -112.132 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -1231.324426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.324426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.140553 (E_RNA) where: Base-Base interactions energy: -835.539 where: short stacking energy: -377.207 Base-Backbone interact. energy: -0.831 local terms energy: -395.771369 where: bonds (distance) C4'-P energy: -73.927 bonds (distance) P-C4' energy: -73.190 flat angles C4'-P-C4' energy: -80.037 flat angles P-C4'-P energy: -51.608 tors. eta vs tors. theta energy: -117.010 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -1207.699668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.699668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.474931 (E_RNA) where: Base-Base interactions energy: -836.513 where: short stacking energy: -371.975 Base-Backbone interact. energy: 2.589 local terms energy: -374.551834 where: bonds (distance) C4'-P energy: -67.444 bonds (distance) P-C4' energy: -69.590 flat angles C4'-P-C4' energy: -81.940 flat angles P-C4'-P energy: -53.739 tors. eta vs tors. theta energy: -101.839 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -1145.738439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.738439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.317587 (E_RNA) where: Base-Base interactions energy: -785.177 where: short stacking energy: -332.227 Base-Backbone interact. energy: 1.654 local terms energy: -362.794137 where: bonds (distance) C4'-P energy: -67.633 bonds (distance) P-C4' energy: -70.226 flat angles C4'-P-C4' energy: -75.870 flat angles P-C4'-P energy: -55.038 tors. eta vs tors. theta energy: -94.027 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -1125.072330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.072330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.878604 (E_RNA) where: Base-Base interactions energy: -786.094 where: short stacking energy: -325.528 Base-Backbone interact. energy: 0.299 local terms energy: -341.083935 where: bonds (distance) C4'-P energy: -66.472 bonds (distance) P-C4' energy: -64.087 flat angles C4'-P-C4' energy: -79.564 flat angles P-C4'-P energy: -43.855 tors. eta vs tors. theta energy: -87.107 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -1070.730918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.730918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.900389 (E_RNA) where: Base-Base interactions energy: -745.764 where: short stacking energy: -318.518 Base-Backbone interact. energy: -0.441 local terms energy: -325.695044 where: bonds (distance) C4'-P energy: -59.846 bonds (distance) P-C4' energy: -63.460 flat angles C4'-P-C4' energy: -65.675 flat angles P-C4'-P energy: -54.034 tors. eta vs tors. theta energy: -82.681 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -1035.363245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.363245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.698062 (E_RNA) where: Base-Base interactions energy: -740.919 where: short stacking energy: -293.196 Base-Backbone interact. energy: -2.628 local terms energy: -293.151295 where: bonds (distance) C4'-P energy: -54.603 bonds (distance) P-C4' energy: -56.888 flat angles C4'-P-C4' energy: -62.434 flat angles P-C4'-P energy: -44.148 tors. eta vs tors. theta energy: -75.078 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -1043.921658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.921658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.509272 (E_RNA) where: Base-Base interactions energy: -745.517 where: short stacking energy: -287.035 Base-Backbone interact. energy: -0.978 local terms energy: -299.014068 where: bonds (distance) C4'-P energy: -50.887 bonds (distance) P-C4' energy: -51.257 flat angles C4'-P-C4' energy: -62.978 flat angles P-C4'-P energy: -56.001 tors. eta vs tors. theta energy: -77.891 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -1380.699605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.699605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.282394 (E_RNA) where: Base-Base interactions energy: -952.825 where: short stacking energy: -430.029 Base-Backbone interact. energy: -0.068 local terms energy: -428.389756 where: bonds (distance) C4'-P energy: -78.125 bonds (distance) P-C4' energy: -83.205 flat angles C4'-P-C4' energy: -86.783 flat angles P-C4'-P energy: -52.478 tors. eta vs tors. theta energy: -127.799 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -1340.335481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.335481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.469512 (E_RNA) where: Base-Base interactions energy: -920.058 where: short stacking energy: -427.107 Base-Backbone interact. energy: -0.685 local terms energy: -420.726493 where: bonds (distance) C4'-P energy: -64.357 bonds (distance) P-C4' energy: -78.409 flat angles C4'-P-C4' energy: -86.373 flat angles P-C4'-P energy: -66.156 tors. eta vs tors. theta energy: -125.432 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -1270.724261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.724261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.036801 (E_RNA) where: Base-Base interactions energy: -892.914 where: short stacking energy: -404.410 Base-Backbone interact. energy: -1.285 local terms energy: -376.837938 where: bonds (distance) C4'-P energy: -68.082 bonds (distance) P-C4' energy: -75.971 flat angles C4'-P-C4' energy: -70.809 flat angles P-C4'-P energy: -52.462 tors. eta vs tors. theta energy: -109.513 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -1254.854226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.854226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.931749 (E_RNA) where: Base-Base interactions energy: -856.584 where: short stacking energy: -380.919 Base-Backbone interact. energy: 1.074 local terms energy: -400.421533 where: bonds (distance) C4'-P energy: -65.228 bonds (distance) P-C4' energy: -77.286 flat angles C4'-P-C4' energy: -80.526 flat angles P-C4'-P energy: -56.605 tors. eta vs tors. theta energy: -120.776 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -1199.119648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.119648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.093966 (E_RNA) where: Base-Base interactions energy: -839.533 where: short stacking energy: -364.719 Base-Backbone interact. energy: -1.023 local terms energy: -359.538057 where: bonds (distance) C4'-P energy: -66.978 bonds (distance) P-C4' energy: -59.423 flat angles C4'-P-C4' energy: -73.638 flat angles P-C4'-P energy: -54.777 tors. eta vs tors. theta energy: -104.722 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -1182.337560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.337560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.918652 (E_RNA) where: Base-Base interactions energy: -802.423 where: short stacking energy: -352.733 Base-Backbone interact. energy: -0.479 local terms energy: -380.017229 where: bonds (distance) C4'-P energy: -70.571 bonds (distance) P-C4' energy: -72.024 flat angles C4'-P-C4' energy: -86.709 flat angles P-C4'-P energy: -51.810 tors. eta vs tors. theta energy: -98.903 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -1103.727297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.727297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.578169 (E_RNA) where: Base-Base interactions energy: -769.507 where: short stacking energy: -319.555 Base-Backbone interact. energy: -0.231 local terms energy: -334.840887 where: bonds (distance) C4'-P energy: -53.096 bonds (distance) P-C4' energy: -68.573 flat angles C4'-P-C4' energy: -81.639 flat angles P-C4'-P energy: -47.940 tors. eta vs tors. theta energy: -83.594 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -1094.302372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.302372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.096912 (E_RNA) where: Base-Base interactions energy: -735.911 where: short stacking energy: -296.230 Base-Backbone interact. energy: -0.726 local terms energy: -358.459887 where: bonds (distance) C4'-P energy: -64.804 bonds (distance) P-C4' energy: -75.996 flat angles C4'-P-C4' energy: -75.766 flat angles P-C4'-P energy: -58.595 tors. eta vs tors. theta energy: -83.298 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -1047.717306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.717306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.669553 (E_RNA) where: Base-Base interactions energy: -734.658 where: short stacking energy: -296.240 Base-Backbone interact. energy: 3.171 local terms energy: -317.182291 where: bonds (distance) C4'-P energy: -61.203 bonds (distance) P-C4' energy: -53.719 flat angles C4'-P-C4' energy: -71.183 flat angles P-C4'-P energy: -48.749 tors. eta vs tors. theta energy: -82.328 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -1017.188123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.188123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.067788 (E_RNA) where: Base-Base interactions energy: -730.170 where: short stacking energy: -298.964 Base-Backbone interact. energy: -0.290 local terms energy: -287.608166 where: bonds (distance) C4'-P energy: -69.516 bonds (distance) P-C4' energy: -43.503 flat angles C4'-P-C4' energy: -59.993 flat angles P-C4'-P energy: -41.563 tors. eta vs tors. theta energy: -73.033 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -1413.459961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.459961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.888741 (E_RNA) where: Base-Base interactions energy: -972.244 where: short stacking energy: -448.961 Base-Backbone interact. energy: 0.342 local terms energy: -442.986309 where: bonds (distance) C4'-P energy: -76.535 bonds (distance) P-C4' energy: -71.991 flat angles C4'-P-C4' energy: -90.971 flat angles P-C4'-P energy: -71.358 tors. eta vs tors. theta energy: -132.131 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -1326.772906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.772906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.148024 (E_RNA) where: Base-Base interactions energy: -931.011 where: short stacking energy: -426.345 Base-Backbone interact. energy: -0.068 local terms energy: -396.068896 where: bonds (distance) C4'-P energy: -74.458 bonds (distance) P-C4' energy: -64.589 flat angles C4'-P-C4' energy: -84.936 flat angles P-C4'-P energy: -49.921 tors. eta vs tors. theta energy: -122.164 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -1278.366541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.366541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.386595 (E_RNA) where: Base-Base interactions energy: -867.056 where: short stacking energy: -387.401 Base-Backbone interact. energy: -0.154 local terms energy: -412.176373 where: bonds (distance) C4'-P energy: -76.636 bonds (distance) P-C4' energy: -72.138 flat angles C4'-P-C4' energy: -88.957 flat angles P-C4'-P energy: -64.427 tors. eta vs tors. theta energy: -110.018 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -1223.311593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.311593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.644249 (E_RNA) where: Base-Base interactions energy: -839.954 where: short stacking energy: -386.855 Base-Backbone interact. energy: -1.793 local terms energy: -381.896562 where: bonds (distance) C4'-P energy: -62.563 bonds (distance) P-C4' energy: -78.615 flat angles C4'-P-C4' energy: -80.036 flat angles P-C4'-P energy: -53.323 tors. eta vs tors. theta energy: -107.360 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -1209.268713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.268713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.776559 (E_RNA) where: Base-Base interactions energy: -830.145 where: short stacking energy: -365.735 Base-Backbone interact. energy: -0.965 local terms energy: -378.666585 where: bonds (distance) C4'-P energy: -66.614 bonds (distance) P-C4' energy: -63.456 flat angles C4'-P-C4' energy: -82.129 flat angles P-C4'-P energy: -64.874 tors. eta vs tors. theta energy: -101.594 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -1141.450868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.450868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.485374 (E_RNA) where: Base-Base interactions energy: -793.561 where: short stacking energy: -316.183 Base-Backbone interact. energy: -1.018 local terms energy: -347.906588 where: bonds (distance) C4'-P energy: -65.463 bonds (distance) P-C4' energy: -68.720 flat angles C4'-P-C4' energy: -75.896 flat angles P-C4'-P energy: -48.433 tors. eta vs tors. theta energy: -89.394 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -1107.666880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.666880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.127500 (E_RNA) where: Base-Base interactions energy: -758.847 where: short stacking energy: -316.625 Base-Backbone interact. energy: 1.985 local terms energy: -352.265177 where: bonds (distance) C4'-P energy: -68.107 bonds (distance) P-C4' energy: -60.815 flat angles C4'-P-C4' energy: -81.704 flat angles P-C4'-P energy: -50.369 tors. eta vs tors. theta energy: -91.269 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -1098.102827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.102827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.927440 (E_RNA) where: Base-Base interactions energy: -758.779 where: short stacking energy: -327.387 Base-Backbone interact. energy: -1.388 local terms energy: -338.760717 where: bonds (distance) C4'-P energy: -64.642 bonds (distance) P-C4' energy: -60.137 flat angles C4'-P-C4' energy: -80.272 flat angles P-C4'-P energy: -49.277 tors. eta vs tors. theta energy: -84.432 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -1095.821919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.821919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.586992 (E_RNA) where: Base-Base interactions energy: -757.800 where: short stacking energy: -310.224 Base-Backbone interact. energy: -0.589 local terms energy: -338.197278 where: bonds (distance) C4'-P energy: -59.641 bonds (distance) P-C4' energy: -76.196 flat angles C4'-P-C4' energy: -76.469 flat angles P-C4'-P energy: -39.637 tors. eta vs tors. theta energy: -86.254 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -1006.491449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.491449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.326121 (E_RNA) where: Base-Base interactions energy: -719.459 where: short stacking energy: -294.909 Base-Backbone interact. energy: 0.564 local terms energy: -289.431508 where: bonds (distance) C4'-P energy: -62.822 bonds (distance) P-C4' energy: -55.311 flat angles C4'-P-C4' energy: -58.898 flat angles P-C4'-P energy: -39.762 tors. eta vs tors. theta energy: -72.639 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -1392.627874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.627874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.987065 (E_RNA) where: Base-Base interactions energy: -969.377 where: short stacking energy: -443.399 Base-Backbone interact. energy: 0.066 local terms energy: -423.675548 where: bonds (distance) C4'-P energy: -75.197 bonds (distance) P-C4' energy: -74.536 flat angles C4'-P-C4' energy: -83.897 flat angles P-C4'-P energy: -61.323 tors. eta vs tors. theta energy: -128.723 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -1336.992396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.992396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.775601 (E_RNA) where: Base-Base interactions energy: -920.211 where: short stacking energy: -404.562 Base-Backbone interact. energy: -0.204 local terms energy: -417.360806 where: bonds (distance) C4'-P energy: -72.440 bonds (distance) P-C4' energy: -71.906 flat angles C4'-P-C4' energy: -90.778 flat angles P-C4'-P energy: -63.080 tors. eta vs tors. theta energy: -119.156 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -1265.599975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.599975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.219005 (E_RNA) where: Base-Base interactions energy: -868.964 where: short stacking energy: -383.581 Base-Backbone interact. energy: -1.205 local terms energy: -396.049273 where: bonds (distance) C4'-P energy: -70.324 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -82.738 flat angles P-C4'-P energy: -58.108 tors. eta vs tors. theta energy: -107.940 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -1214.850867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.850867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.406227 (E_RNA) where: Base-Base interactions energy: -814.816 where: short stacking energy: -346.427 Base-Backbone interact. energy: -1.029 local terms energy: -399.561260 where: bonds (distance) C4'-P energy: -77.148 bonds (distance) P-C4' energy: -76.058 flat angles C4'-P-C4' energy: -84.325 flat angles P-C4'-P energy: -59.148 tors. eta vs tors. theta energy: -102.882 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -1200.594468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.594468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.312328 (E_RNA) where: Base-Base interactions energy: -845.685 where: short stacking energy: -367.513 Base-Backbone interact. energy: -0.586 local terms energy: -355.041173 where: bonds (distance) C4'-P energy: -52.720 bonds (distance) P-C4' energy: -68.211 flat angles C4'-P-C4' energy: -84.704 flat angles P-C4'-P energy: -51.333 tors. eta vs tors. theta energy: -98.074 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -1126.732480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.732480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.626475 (E_RNA) where: Base-Base interactions energy: -791.272 where: short stacking energy: -337.596 Base-Backbone interact. energy: 0.715 local terms energy: -337.069009 where: bonds (distance) C4'-P energy: -77.394 bonds (distance) P-C4' energy: -56.618 flat angles C4'-P-C4' energy: -59.328 flat angles P-C4'-P energy: -52.784 tors. eta vs tors. theta energy: -90.945 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -1094.913308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.913308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.246256 (E_RNA) where: Base-Base interactions energy: -762.888 where: short stacking energy: -322.215 Base-Backbone interact. energy: 0.482 local terms energy: -333.840260 where: bonds (distance) C4'-P energy: -66.388 bonds (distance) P-C4' energy: -64.102 flat angles C4'-P-C4' energy: -61.194 flat angles P-C4'-P energy: -51.951 tors. eta vs tors. theta energy: -90.205 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -1075.240752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.240752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.085052 (E_RNA) where: Base-Base interactions energy: -722.937 where: short stacking energy: -314.023 Base-Backbone interact. energy: -0.276 local terms energy: -352.872158 where: bonds (distance) C4'-P energy: -69.956 bonds (distance) P-C4' energy: -67.855 flat angles C4'-P-C4' energy: -78.215 flat angles P-C4'-P energy: -52.984 tors. eta vs tors. theta energy: -83.863 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -1062.873773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.873773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.269376 (E_RNA) where: Base-Base interactions energy: -746.118 where: short stacking energy: -285.311 Base-Backbone interact. energy: -1.775 local terms energy: -316.376583 where: bonds (distance) C4'-P energy: -57.597 bonds (distance) P-C4' energy: -60.301 flat angles C4'-P-C4' energy: -66.901 flat angles P-C4'-P energy: -54.439 tors. eta vs tors. theta energy: -77.138 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -1016.517882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.517882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.634082 (E_RNA) where: Base-Base interactions energy: -726.647 where: short stacking energy: -305.189 Base-Backbone interact. energy: -0.204 local terms energy: -290.782625 where: bonds (distance) C4'-P energy: -50.104 bonds (distance) P-C4' energy: -64.438 flat angles C4'-P-C4' energy: -60.741 flat angles P-C4'-P energy: -30.481 tors. eta vs tors. theta energy: -85.018 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -1386.703947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.703947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.245279 (E_RNA) where: Base-Base interactions energy: -964.494 where: short stacking energy: -427.005 Base-Backbone interact. energy: -1.666 local terms energy: -421.085666 where: bonds (distance) C4'-P energy: -72.908 bonds (distance) P-C4' energy: -68.175 flat angles C4'-P-C4' energy: -89.159 flat angles P-C4'-P energy: -66.583 tors. eta vs tors. theta energy: -124.260 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -1321.852820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.852820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.118518 (E_RNA) where: Base-Base interactions energy: -904.750 where: short stacking energy: -404.691 Base-Backbone interact. energy: 0.157 local terms energy: -418.525375 where: bonds (distance) C4'-P energy: -76.085 bonds (distance) P-C4' energy: -74.047 flat angles C4'-P-C4' energy: -84.412 flat angles P-C4'-P energy: -62.611 tors. eta vs tors. theta energy: -121.370 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -1243.401494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.401494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.843503 (E_RNA) where: Base-Base interactions energy: -839.101 where: short stacking energy: -363.034 Base-Backbone interact. energy: -0.794 local terms energy: -403.948216 where: bonds (distance) C4'-P energy: -76.380 bonds (distance) P-C4' energy: -66.517 flat angles C4'-P-C4' energy: -83.351 flat angles P-C4'-P energy: -65.512 tors. eta vs tors. theta energy: -112.188 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -1233.057380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.057380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.690702 (E_RNA) where: Base-Base interactions energy: -847.562 where: short stacking energy: -370.425 Base-Backbone interact. energy: -0.460 local terms energy: -385.668926 where: bonds (distance) C4'-P energy: -71.253 bonds (distance) P-C4' energy: -67.791 flat angles C4'-P-C4' energy: -79.926 flat angles P-C4'-P energy: -56.013 tors. eta vs tors. theta energy: -110.685 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -1152.869406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.869406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.365243 (E_RNA) where: Base-Base interactions energy: -794.635 where: short stacking energy: -323.942 Base-Backbone interact. energy: 1.021 local terms energy: -359.751291 where: bonds (distance) C4'-P energy: -69.237 bonds (distance) P-C4' energy: -66.067 flat angles C4'-P-C4' energy: -72.767 flat angles P-C4'-P energy: -58.772 tors. eta vs tors. theta energy: -92.908 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -1130.324196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.324196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.595230 (E_RNA) where: Base-Base interactions energy: -774.257 where: short stacking energy: -314.111 Base-Backbone interact. energy: 0.239 local terms energy: -357.577380 where: bonds (distance) C4'-P energy: -64.795 bonds (distance) P-C4' energy: -69.075 flat angles C4'-P-C4' energy: -84.002 flat angles P-C4'-P energy: -56.076 tors. eta vs tors. theta energy: -83.629 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -1126.830817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.830817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.485178 (E_RNA) where: Base-Base interactions energy: -776.411 where: short stacking energy: -323.058 Base-Backbone interact. energy: -1.339 local terms energy: -349.735443 where: bonds (distance) C4'-P energy: -64.581 bonds (distance) P-C4' energy: -66.850 flat angles C4'-P-C4' energy: -77.888 flat angles P-C4'-P energy: -52.772 tors. eta vs tors. theta energy: -87.644 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -1069.482162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.482162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.750109 (E_RNA) where: Base-Base interactions energy: -750.648 where: short stacking energy: -320.456 Base-Backbone interact. energy: -0.975 local terms energy: -319.127713 where: bonds (distance) C4'-P energy: -67.410 bonds (distance) P-C4' energy: -68.233 flat angles C4'-P-C4' energy: -56.855 flat angles P-C4'-P energy: -47.075 tors. eta vs tors. theta energy: -79.555 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -1060.097335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.097335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.609383 (E_RNA) where: Base-Base interactions energy: -742.650 where: short stacking energy: -319.604 Base-Backbone interact. energy: 0.059 local terms energy: -318.018295 where: bonds (distance) C4'-P energy: -67.754 bonds (distance) P-C4' energy: -48.341 flat angles C4'-P-C4' energy: -71.435 flat angles P-C4'-P energy: -42.764 tors. eta vs tors. theta energy: -87.725 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -1023.314546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.314546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.890957 (E_RNA) where: Base-Base interactions energy: -709.634 where: short stacking energy: -294.471 Base-Backbone interact. energy: -0.599 local terms energy: -314.657527 where: bonds (distance) C4'-P energy: -70.943 bonds (distance) P-C4' energy: -61.096 flat angles C4'-P-C4' energy: -57.629 flat angles P-C4'-P energy: -45.276 tors. eta vs tors. theta energy: -79.713 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -1413.809430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.809430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.751805 (E_RNA) where: Base-Base interactions energy: -976.540 where: short stacking energy: -440.565 Base-Backbone interact. energy: -2.060 local terms energy: -436.152331 where: bonds (distance) C4'-P energy: -68.101 bonds (distance) P-C4' energy: -84.778 flat angles C4'-P-C4' energy: -87.215 flat angles P-C4'-P energy: -69.792 tors. eta vs tors. theta energy: -126.267 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -1360.218375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.218375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.758542 (E_RNA) where: Base-Base interactions energy: -940.313 where: short stacking energy: -411.886 Base-Backbone interact. energy: -0.052 local terms energy: -420.393356 where: bonds (distance) C4'-P energy: -68.088 bonds (distance) P-C4' energy: -78.706 flat angles C4'-P-C4' energy: -88.755 flat angles P-C4'-P energy: -61.633 tors. eta vs tors. theta energy: -123.212 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -1250.034751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.034751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.759278 (E_RNA) where: Base-Base interactions energy: -858.427 where: short stacking energy: -386.989 Base-Backbone interact. energy: -0.446 local terms energy: -391.886921 where: bonds (distance) C4'-P energy: -68.682 bonds (distance) P-C4' energy: -76.177 flat angles C4'-P-C4' energy: -79.864 flat angles P-C4'-P energy: -54.584 tors. eta vs tors. theta energy: -112.581 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -1223.498077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.498077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.352667 (E_RNA) where: Base-Base interactions energy: -834.739 where: short stacking energy: -363.877 Base-Backbone interact. energy: 0.466 local terms energy: -390.079204 where: bonds (distance) C4'-P energy: -72.449 bonds (distance) P-C4' energy: -70.004 flat angles C4'-P-C4' energy: -81.658 flat angles P-C4'-P energy: -51.226 tors. eta vs tors. theta energy: -114.743 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -1177.593199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.593199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.600986 (E_RNA) where: Base-Base interactions energy: -822.379 where: short stacking energy: -353.185 Base-Backbone interact. energy: 3.699 local terms energy: -359.920853 where: bonds (distance) C4'-P energy: -72.625 bonds (distance) P-C4' energy: -69.596 flat angles C4'-P-C4' energy: -71.991 flat angles P-C4'-P energy: -49.046 tors. eta vs tors. theta energy: -96.663 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -1148.302540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.302540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.507110 (E_RNA) where: Base-Base interactions energy: -792.335 where: short stacking energy: -318.495 Base-Backbone interact. energy: 0.297 local terms energy: -357.468576 where: bonds (distance) C4'-P energy: -70.022 bonds (distance) P-C4' energy: -69.851 flat angles C4'-P-C4' energy: -85.006 flat angles P-C4'-P energy: -43.768 tors. eta vs tors. theta energy: -88.822 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -1121.926252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.926252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.386930 (E_RNA) where: Base-Base interactions energy: -789.011 where: short stacking energy: -360.861 Base-Backbone interact. energy: -0.956 local terms energy: -333.419780 where: bonds (distance) C4'-P energy: -50.181 bonds (distance) P-C4' energy: -62.789 flat angles C4'-P-C4' energy: -76.609 flat angles P-C4'-P energy: -45.215 tors. eta vs tors. theta energy: -98.626 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -1090.958155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.958155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.545228 (E_RNA) where: Base-Base interactions energy: -754.312 where: short stacking energy: -314.654 Base-Backbone interact. energy: -1.151 local terms energy: -336.082784 where: bonds (distance) C4'-P energy: -65.237 bonds (distance) P-C4' energy: -70.101 flat angles C4'-P-C4' energy: -78.836 flat angles P-C4'-P energy: -39.728 tors. eta vs tors. theta energy: -82.181 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -1036.860197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.860197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.744998 (E_RNA) where: Base-Base interactions energy: -724.234 where: short stacking energy: -308.090 Base-Backbone interact. energy: -1.147 local terms energy: -312.364858 where: bonds (distance) C4'-P energy: -55.869 bonds (distance) P-C4' energy: -51.009 flat angles C4'-P-C4' energy: -73.420 flat angles P-C4'-P energy: -44.090 tors. eta vs tors. theta energy: -87.978 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -1051.344361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.344361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.281511 (E_RNA) where: Base-Base interactions energy: -735.726 where: short stacking energy: -296.129 Base-Backbone interact. energy: 0.333 local terms energy: -316.888449 where: bonds (distance) C4'-P energy: -64.368 bonds (distance) P-C4' energy: -64.075 flat angles C4'-P-C4' energy: -69.139 flat angles P-C4'-P energy: -45.128 tors. eta vs tors. theta energy: -74.179 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -1392.524316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.524316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.355310 (E_RNA) where: Base-Base interactions energy: -943.145 where: short stacking energy: -425.308 Base-Backbone interact. energy: -1.367 local terms energy: -448.843838 where: bonds (distance) C4'-P energy: -75.157 bonds (distance) P-C4' energy: -81.017 flat angles C4'-P-C4' energy: -95.155 flat angles P-C4'-P energy: -66.253 tors. eta vs tors. theta energy: -131.262 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -1358.687265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.687265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.055808 (E_RNA) where: Base-Base interactions energy: -931.621 where: short stacking energy: -427.026 Base-Backbone interact. energy: 1.389 local terms energy: -430.823893 where: bonds (distance) C4'-P energy: -68.267 bonds (distance) P-C4' energy: -72.790 flat angles C4'-P-C4' energy: -91.798 flat angles P-C4'-P energy: -67.802 tors. eta vs tors. theta energy: -130.166 Dist. restrs. and SS energy: 2.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -1268.435371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.435371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.349677 (E_RNA) where: Base-Base interactions energy: -868.183 where: short stacking energy: -380.880 Base-Backbone interact. energy: 0.752 local terms energy: -401.918025 where: bonds (distance) C4'-P energy: -69.735 bonds (distance) P-C4' energy: -82.882 flat angles C4'-P-C4' energy: -88.990 flat angles P-C4'-P energy: -60.588 tors. eta vs tors. theta energy: -99.723 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -1230.692374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.692374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.156317 (E_RNA) where: Base-Base interactions energy: -844.948 where: short stacking energy: -379.423 Base-Backbone interact. energy: -0.487 local terms energy: -385.721880 where: bonds (distance) C4'-P energy: -61.924 bonds (distance) P-C4' energy: -76.298 flat angles C4'-P-C4' energy: -83.952 flat angles P-C4'-P energy: -57.247 tors. eta vs tors. theta energy: -106.301 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -1222.316151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.316151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.061347 (E_RNA) where: Base-Base interactions energy: -843.770 where: short stacking energy: -375.537 Base-Backbone interact. energy: -1.523 local terms energy: -377.768531 where: bonds (distance) C4'-P energy: -65.712 bonds (distance) P-C4' energy: -66.138 flat angles C4'-P-C4' energy: -94.881 flat angles P-C4'-P energy: -42.066 tors. eta vs tors. theta energy: -108.971 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -1137.268006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.268006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.818841 (E_RNA) where: Base-Base interactions energy: -782.588 where: short stacking energy: -333.421 Base-Backbone interact. energy: 1.183 local terms energy: -356.413518 where: bonds (distance) C4'-P energy: -64.311 bonds (distance) P-C4' energy: -64.300 flat angles C4'-P-C4' energy: -74.614 flat angles P-C4'-P energy: -57.209 tors. eta vs tors. theta energy: -95.979 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -1111.744863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.744863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.927125 (E_RNA) where: Base-Base interactions energy: -781.668 where: short stacking energy: -331.795 Base-Backbone interact. energy: -0.269 local terms energy: -330.989739 where: bonds (distance) C4'-P energy: -58.326 bonds (distance) P-C4' energy: -64.890 flat angles C4'-P-C4' energy: -69.595 flat angles P-C4'-P energy: -38.286 tors. eta vs tors. theta energy: -99.892 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -1084.614010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.614010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.832232 (E_RNA) where: Base-Base interactions energy: -769.006 where: short stacking energy: -333.497 Base-Backbone interact. energy: -0.596 local terms energy: -315.230784 where: bonds (distance) C4'-P energy: -60.759 bonds (distance) P-C4' energy: -60.455 flat angles C4'-P-C4' energy: -66.896 flat angles P-C4'-P energy: -39.185 tors. eta vs tors. theta energy: -87.936 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -1080.669280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.669280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.830472 (E_RNA) where: Base-Base interactions energy: -742.358 where: short stacking energy: -300.762 Base-Backbone interact. energy: -0.692 local terms energy: -338.779978 where: bonds (distance) C4'-P energy: -61.131 bonds (distance) P-C4' energy: -62.381 flat angles C4'-P-C4' energy: -88.162 flat angles P-C4'-P energy: -48.748 tors. eta vs tors. theta energy: -78.358 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -1018.691469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.691469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.268432 (E_RNA) where: Base-Base interactions energy: -730.182 where: short stacking energy: -299.607 Base-Backbone interact. energy: 2.797 local terms energy: -292.882491 where: bonds (distance) C4'-P energy: -48.220 bonds (distance) P-C4' energy: -45.578 flat angles C4'-P-C4' energy: -83.166 flat angles P-C4'-P energy: -43.502 tors. eta vs tors. theta energy: -72.417 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -1430.843205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.843205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.671485 (E_RNA) where: Base-Base interactions energy: -969.286 where: short stacking energy: -449.237 Base-Backbone interact. energy: -1.239 local terms energy: -461.145754 where: bonds (distance) C4'-P energy: -80.145 bonds (distance) P-C4' energy: -83.858 flat angles C4'-P-C4' energy: -96.943 flat angles P-C4'-P energy: -62.888 tors. eta vs tors. theta energy: -137.312 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -1357.497973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.497973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.168473 (E_RNA) where: Base-Base interactions energy: -914.167 where: short stacking energy: -417.852 Base-Backbone interact. energy: -0.877 local terms energy: -443.124210 where: bonds (distance) C4'-P energy: -71.350 bonds (distance) P-C4' energy: -84.005 flat angles C4'-P-C4' energy: -93.084 flat angles P-C4'-P energy: -67.055 tors. eta vs tors. theta energy: -127.630 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -1241.117346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.117346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.588678 (E_RNA) where: Base-Base interactions energy: -854.336 where: short stacking energy: -371.382 Base-Backbone interact. energy: 0.572 local terms energy: -387.824172 where: bonds (distance) C4'-P energy: -74.712 bonds (distance) P-C4' energy: -71.626 flat angles C4'-P-C4' energy: -76.942 flat angles P-C4'-P energy: -56.936 tors. eta vs tors. theta energy: -107.608 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -1210.114132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.114132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.544314 (E_RNA) where: Base-Base interactions energy: -840.699 where: short stacking energy: -364.294 Base-Backbone interact. energy: 1.917 local terms energy: -371.761423 where: bonds (distance) C4'-P energy: -61.116 bonds (distance) P-C4' energy: -75.817 flat angles C4'-P-C4' energy: -73.440 flat angles P-C4'-P energy: -54.942 tors. eta vs tors. theta energy: -106.446 Dist. restrs. and SS energy: 0.430 (S_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: 444 Temperature: 1.100000 Total energy: -1191.074839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.074839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.718145 (E_RNA) where: Base-Base interactions energy: -819.407 where: short stacking energy: -359.730 Base-Backbone interact. energy: -1.218 local terms energy: -371.093829 where: bonds (distance) C4'-P energy: -65.648 bonds (distance) P-C4' energy: -61.940 flat angles C4'-P-C4' energy: -80.151 flat angles P-C4'-P energy: -57.971 tors. eta vs tors. theta energy: -105.383 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -1122.411960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.411960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.063104 (E_RNA) where: Base-Base interactions energy: -764.926 where: short stacking energy: -328.238 Base-Backbone interact. energy: 3.050 local terms energy: -361.186965 where: bonds (distance) C4'-P energy: -72.902 bonds (distance) P-C4' energy: -75.061 flat angles C4'-P-C4' energy: -82.474 flat angles P-C4'-P energy: -50.388 tors. eta vs tors. theta energy: -80.363 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -1139.871969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.871969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.342316 (E_RNA) where: Base-Base interactions energy: -790.165 where: short stacking energy: -342.971 Base-Backbone interact. energy: -0.239 local terms energy: -349.937539 where: bonds (distance) C4'-P energy: -68.402 bonds (distance) P-C4' energy: -71.312 flat angles C4'-P-C4' energy: -69.205 flat angles P-C4'-P energy: -49.389 tors. eta vs tors. theta energy: -91.630 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -1105.910666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.910666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.891422 (E_RNA) where: Base-Base interactions energy: -783.471 where: short stacking energy: -331.228 Base-Backbone interact. energy: 2.906 local terms energy: -326.325997 where: bonds (distance) C4'-P energy: -46.549 bonds (distance) P-C4' energy: -57.794 flat angles C4'-P-C4' energy: -70.280 flat angles P-C4'-P energy: -56.492 tors. eta vs tors. theta energy: -95.211 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -1067.702481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.702481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.540204 (E_RNA) where: Base-Base interactions energy: -765.930 where: short stacking energy: -329.190 Base-Backbone interact. energy: 0.578 local terms energy: -304.188310 where: bonds (distance) C4'-P energy: -45.994 bonds (distance) P-C4' energy: -60.693 flat angles C4'-P-C4' energy: -61.529 flat angles P-C4'-P energy: -41.326 tors. eta vs tors. theta energy: -94.646 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -1033.344547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.344547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.982883 (E_RNA) where: Base-Base interactions energy: -724.431 where: short stacking energy: -283.116 Base-Backbone interact. energy: -1.403 local terms energy: -308.149545 where: bonds (distance) C4'-P energy: -53.629 bonds (distance) P-C4' energy: -80.369 flat angles C4'-P-C4' energy: -63.845 flat angles P-C4'-P energy: -35.156 tors. eta vs tors. theta energy: -75.151 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -1393.238871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.238871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.606375 (E_RNA) where: Base-Base interactions energy: -975.309 where: short stacking energy: -434.876 Base-Backbone interact. energy: -1.793 local terms energy: -416.504440 where: bonds (distance) C4'-P energy: -77.009 bonds (distance) P-C4' energy: -64.032 flat angles C4'-P-C4' energy: -86.586 flat angles P-C4'-P energy: -61.260 tors. eta vs tors. theta energy: -127.618 Dist. restrs. and SS energy: 0.368 (S_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: 445 Temperature: 0.950000 Total energy: -1353.527523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.527523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.134274 (E_RNA) where: Base-Base interactions energy: -927.732 where: short stacking energy: -408.967 Base-Backbone interact. energy: -0.239 local terms energy: -426.163399 where: bonds (distance) C4'-P energy: -73.466 bonds (distance) P-C4' energy: -79.003 flat angles C4'-P-C4' energy: -84.902 flat angles P-C4'-P energy: -62.939 tors. eta vs tors. theta energy: -125.854 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -1276.827657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.827657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.317617 (E_RNA) where: Base-Base interactions energy: -872.333 where: short stacking energy: -392.529 Base-Backbone interact. energy: 1.183 local terms energy: -406.167837 where: bonds (distance) C4'-P energy: -80.141 bonds (distance) P-C4' energy: -73.839 flat angles C4'-P-C4' energy: -80.657 flat angles P-C4'-P energy: -52.745 tors. eta vs tors. theta energy: -118.785 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -1206.245702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.245702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.607558 (E_RNA) where: Base-Base interactions energy: -826.729 where: short stacking energy: -361.144 Base-Backbone interact. energy: -0.171 local terms energy: -379.706666 where: bonds (distance) C4'-P energy: -64.348 bonds (distance) P-C4' energy: -81.114 flat angles C4'-P-C4' energy: -83.270 flat angles P-C4'-P energy: -53.177 tors. eta vs tors. theta energy: -97.798 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -1186.221256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.221256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.745737 (E_RNA) where: Base-Base interactions energy: -809.223 where: short stacking energy: -347.123 Base-Backbone interact. energy: -1.054 local terms energy: -376.469144 where: bonds (distance) C4'-P energy: -68.944 bonds (distance) P-C4' energy: -63.311 flat angles C4'-P-C4' energy: -90.157 flat angles P-C4'-P energy: -57.732 tors. eta vs tors. theta energy: -96.325 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -1159.228913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.228913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.695070 (E_RNA) where: Base-Base interactions energy: -793.862 where: short stacking energy: -344.654 Base-Backbone interact. energy: -0.342 local terms energy: -365.490950 where: bonds (distance) C4'-P energy: -71.720 bonds (distance) P-C4' energy: -70.564 flat angles C4'-P-C4' energy: -77.645 flat angles P-C4'-P energy: -59.035 tors. eta vs tors. theta energy: -86.528 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -1145.209339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.209339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.803192 (E_RNA) where: Base-Base interactions energy: -779.977 where: short stacking energy: -331.658 Base-Backbone interact. energy: -1.886 local terms energy: -363.940334 where: bonds (distance) C4'-P energy: -60.814 bonds (distance) P-C4' energy: -68.120 flat angles C4'-P-C4' energy: -87.965 flat angles P-C4'-P energy: -52.974 tors. eta vs tors. theta energy: -94.067 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -1109.088939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.088939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.921929 (E_RNA) where: Base-Base interactions energy: -775.702 where: short stacking energy: -324.809 Base-Backbone interact. energy: -0.089 local terms energy: -335.130952 where: bonds (distance) C4'-P energy: -59.268 bonds (distance) P-C4' energy: -70.021 flat angles C4'-P-C4' energy: -70.453 flat angles P-C4'-P energy: -43.766 tors. eta vs tors. theta energy: -91.624 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -1044.855199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.855199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.755924 (E_RNA) where: Base-Base interactions energy: -720.455 where: short stacking energy: -288.512 Base-Backbone interact. energy: 0.014 local terms energy: -325.315088 where: bonds (distance) C4'-P energy: -61.672 bonds (distance) P-C4' energy: -61.857 flat angles C4'-P-C4' energy: -72.022 flat angles P-C4'-P energy: -43.240 tors. eta vs tors. theta energy: -86.523 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -1025.806454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.806454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.224269 (E_RNA) where: Base-Base interactions energy: -728.467 where: short stacking energy: -308.050 Base-Backbone interact. energy: -2.345 local terms energy: -295.411902 where: bonds (distance) C4'-P energy: -52.116 bonds (distance) P-C4' energy: -50.201 flat angles C4'-P-C4' energy: -65.032 flat angles P-C4'-P energy: -45.868 tors. eta vs tors. theta energy: -82.194 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -1354.102659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.102659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.702607 (E_RNA) where: Base-Base interactions energy: -924.582 where: short stacking energy: -428.441 Base-Backbone interact. energy: -0.880 local terms energy: -429.240426 where: bonds (distance) C4'-P energy: -66.260 bonds (distance) P-C4' energy: -80.401 flat angles C4'-P-C4' energy: -92.322 flat angles P-C4'-P energy: -60.033 tors. eta vs tors. theta energy: -130.225 Dist. restrs. and SS energy: 0.600 (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: 446 Temperature: 0.950000 Total energy: -1333.855730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.855730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.203476 (E_RNA) where: Base-Base interactions energy: -920.572 where: short stacking energy: -405.546 Base-Backbone interact. energy: -1.534 local terms energy: -412.097822 where: bonds (distance) C4'-P energy: -63.889 bonds (distance) P-C4' energy: -71.089 flat angles C4'-P-C4' energy: -92.617 flat angles P-C4'-P energy: -61.970 tors. eta vs tors. theta energy: -122.533 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -1258.327978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.327978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.693780 (E_RNA) where: Base-Base interactions energy: -874.022 where: short stacking energy: -388.676 Base-Backbone interact. energy: -0.822 local terms energy: -383.849752 where: bonds (distance) C4'-P energy: -66.349 bonds (distance) P-C4' energy: -73.582 flat angles C4'-P-C4' energy: -80.466 flat angles P-C4'-P energy: -56.551 tors. eta vs tors. theta energy: -106.902 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -1195.180981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.180981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.316605 (E_RNA) where: Base-Base interactions energy: -836.706 where: short stacking energy: -356.685 Base-Backbone interact. energy: -0.780 local terms energy: -358.830604 where: bonds (distance) C4'-P energy: -66.625 bonds (distance) P-C4' energy: -65.348 flat angles C4'-P-C4' energy: -83.587 flat angles P-C4'-P energy: -50.928 tors. eta vs tors. theta energy: -92.343 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -1180.073512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.073512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.643683 (E_RNA) where: Base-Base interactions energy: -794.780 where: short stacking energy: -336.803 Base-Backbone interact. energy: -1.636 local terms energy: -384.227889 where: bonds (distance) C4'-P energy: -74.577 bonds (distance) P-C4' energy: -69.300 flat angles C4'-P-C4' energy: -85.197 flat angles P-C4'-P energy: -58.351 tors. eta vs tors. theta energy: -96.803 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -1152.397948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.397948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.294959 (E_RNA) where: Base-Base interactions energy: -803.919 where: short stacking energy: -355.501 Base-Backbone interact. energy: -0.937 local terms energy: -348.438547 where: bonds (distance) C4'-P energy: -53.317 bonds (distance) P-C4' energy: -57.800 flat angles C4'-P-C4' energy: -77.248 flat angles P-C4'-P energy: -56.529 tors. eta vs tors. theta energy: -103.545 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -1138.312944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.312944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.076797 (E_RNA) where: Base-Base interactions energy: -779.826 where: short stacking energy: -331.960 Base-Backbone interact. energy: 1.594 local terms energy: -361.844747 where: bonds (distance) C4'-P energy: -62.791 bonds (distance) P-C4' energy: -70.011 flat angles C4'-P-C4' energy: -80.138 flat angles P-C4'-P energy: -53.180 tors. eta vs tors. theta energy: -95.725 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -1110.176690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.176690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.205916 (E_RNA) where: Base-Base interactions energy: -761.278 where: short stacking energy: -325.864 Base-Backbone interact. energy: -0.069 local terms energy: -349.859568 where: bonds (distance) C4'-P energy: -60.587 bonds (distance) P-C4' energy: -68.590 flat angles C4'-P-C4' energy: -75.275 flat angles P-C4'-P energy: -51.505 tors. eta vs tors. theta energy: -93.904 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -1076.582337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.582337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.790148 (E_RNA) where: Base-Base interactions energy: -754.405 where: short stacking energy: -316.002 Base-Backbone interact. energy: -1.631 local terms energy: -321.754170 where: bonds (distance) C4'-P energy: -58.043 bonds (distance) P-C4' energy: -63.129 flat angles C4'-P-C4' energy: -78.217 flat angles P-C4'-P energy: -47.596 tors. eta vs tors. theta energy: -74.769 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -1050.936080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.936080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.732717 (E_RNA) where: Base-Base interactions energy: -729.779 where: short stacking energy: -297.086 Base-Backbone interact. energy: -0.298 local terms energy: -321.655845 where: bonds (distance) C4'-P energy: -57.129 bonds (distance) P-C4' energy: -69.462 flat angles C4'-P-C4' energy: -74.578 flat angles P-C4'-P energy: -38.249 tors. eta vs tors. theta energy: -82.239 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -1357.318049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.318049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.922776 (E_RNA) where: Base-Base interactions energy: -927.335 where: short stacking energy: -438.339 Base-Backbone interact. energy: 0.313 local terms energy: -430.900226 where: bonds (distance) C4'-P energy: -77.368 bonds (distance) P-C4' energy: -79.531 flat angles C4'-P-C4' energy: -87.167 flat angles P-C4'-P energy: -60.740 tors. eta vs tors. theta energy: -126.094 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -1355.775179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.775179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.013489 (E_RNA) where: Base-Base interactions energy: -938.264 where: short stacking energy: -410.092 Base-Backbone interact. energy: -1.363 local terms energy: -416.386289 where: bonds (distance) C4'-P energy: -78.444 bonds (distance) P-C4' energy: -66.505 flat angles C4'-P-C4' energy: -86.979 flat angles P-C4'-P energy: -58.079 tors. eta vs tors. theta energy: -126.378 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -1257.843338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.843338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.857151 (E_RNA) where: Base-Base interactions energy: -868.258 where: short stacking energy: -388.969 Base-Backbone interact. energy: -1.063 local terms energy: -389.535764 where: bonds (distance) C4'-P energy: -77.777 bonds (distance) P-C4' energy: -71.909 flat angles C4'-P-C4' energy: -76.630 flat angles P-C4'-P energy: -58.827 tors. eta vs tors. theta energy: -104.393 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -1243.843309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.843309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.282303 (E_RNA) where: Base-Base interactions energy: -866.469 where: short stacking energy: -392.218 Base-Backbone interact. energy: -1.068 local terms energy: -376.746168 where: bonds (distance) C4'-P energy: -69.108 bonds (distance) P-C4' energy: -68.581 flat angles C4'-P-C4' energy: -73.629 flat angles P-C4'-P energy: -51.118 tors. eta vs tors. theta energy: -114.309 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -1186.130412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.130412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.631305 (E_RNA) where: Base-Base interactions energy: -808.059 where: short stacking energy: -351.668 Base-Backbone interact. energy: 0.715 local terms energy: -380.286854 where: bonds (distance) C4'-P energy: -70.343 bonds (distance) P-C4' energy: -73.851 flat angles C4'-P-C4' energy: -75.188 flat angles P-C4'-P energy: -58.366 tors. eta vs tors. theta energy: -102.539 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -1174.562871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.562871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.876789 (E_RNA) where: Base-Base interactions energy: -796.527 where: short stacking energy: -337.773 Base-Backbone interact. energy: -1.815 local terms energy: -376.534973 where: bonds (distance) C4'-P energy: -75.224 bonds (distance) P-C4' energy: -69.053 flat angles C4'-P-C4' energy: -78.161 flat angles P-C4'-P energy: -51.983 tors. eta vs tors. theta energy: -102.114 Dist. restrs. and SS energy: 0.314 (S_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: 447 Temperature: 1.200000 Total energy: -1124.384531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.384531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.399420 (E_RNA) where: Base-Base interactions energy: -766.892 where: short stacking energy: -321.034 Base-Backbone interact. energy: 0.990 local terms energy: -359.497684 where: bonds (distance) C4'-P energy: -76.935 bonds (distance) P-C4' energy: -60.822 flat angles C4'-P-C4' energy: -80.852 flat angles P-C4'-P energy: -57.348 tors. eta vs tors. theta energy: -83.541 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -1059.063108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.063108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.237479 (E_RNA) where: Base-Base interactions energy: -759.116 where: short stacking energy: -301.755 Base-Backbone interact. energy: -1.196 local terms energy: -299.924889 where: bonds (distance) C4'-P energy: -60.596 bonds (distance) P-C4' energy: -65.958 flat angles C4'-P-C4' energy: -54.155 flat angles P-C4'-P energy: -44.719 tors. eta vs tors. theta energy: -74.496 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -1074.008474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.008474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.568278 (E_RNA) where: Base-Base interactions energy: -726.345 where: short stacking energy: -297.897 Base-Backbone interact. energy: 0.102 local terms energy: -349.325616 where: bonds (distance) C4'-P energy: -65.633 bonds (distance) P-C4' energy: -64.845 flat angles C4'-P-C4' energy: -80.339 flat angles P-C4'-P energy: -50.601 tors. eta vs tors. theta energy: -87.908 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -1011.034745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.034745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.766443 (E_RNA) where: Base-Base interactions energy: -716.522 where: short stacking energy: -296.613 Base-Backbone interact. energy: 0.644 local terms energy: -296.888226 where: bonds (distance) C4'-P energy: -67.260 bonds (distance) P-C4' energy: -44.651 flat angles C4'-P-C4' energy: -69.668 flat angles P-C4'-P energy: -44.052 tors. eta vs tors. theta energy: -71.257 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -1373.203161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.203161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.762346 (E_RNA) where: Base-Base interactions energy: -948.509 where: short stacking energy: -417.776 Base-Backbone interact. energy: -2.866 local terms energy: -422.387022 where: bonds (distance) C4'-P energy: -72.391 bonds (distance) P-C4' energy: -73.855 flat angles C4'-P-C4' energy: -91.625 flat angles P-C4'-P energy: -57.070 tors. eta vs tors. theta energy: -127.446 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -1324.709197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.709197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.084840 (E_RNA) where: Base-Base interactions energy: -911.849 where: short stacking energy: -410.190 Base-Backbone interact. energy: -0.045 local terms energy: -413.190016 where: bonds (distance) C4'-P energy: -69.366 bonds (distance) P-C4' energy: -81.173 flat angles C4'-P-C4' energy: -85.500 flat angles P-C4'-P energy: -61.750 tors. eta vs tors. theta energy: -115.401 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -1284.057833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.057833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.251043 (E_RNA) where: Base-Base interactions energy: -896.457 where: short stacking energy: -410.759 Base-Backbone interact. energy: -1.257 local terms energy: -386.537235 where: bonds (distance) C4'-P energy: -64.116 bonds (distance) P-C4' energy: -66.960 flat angles C4'-P-C4' energy: -84.939 flat angles P-C4'-P energy: -54.068 tors. eta vs tors. theta energy: -116.454 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -1212.225274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.225274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.457084 (E_RNA) where: Base-Base interactions energy: -838.918 where: short stacking energy: -377.425 Base-Backbone interact. energy: -1.591 local terms energy: -371.948539 where: bonds (distance) C4'-P energy: -62.976 bonds (distance) P-C4' energy: -65.819 flat angles C4'-P-C4' energy: -79.224 flat angles P-C4'-P energy: -57.251 tors. eta vs tors. theta energy: -106.679 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -1190.618897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.618897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.155399 (E_RNA) where: Base-Base interactions energy: -829.044 where: short stacking energy: -367.615 Base-Backbone interact. energy: -0.547 local terms energy: -361.564583 where: bonds (distance) C4'-P energy: -64.320 bonds (distance) P-C4' energy: -62.160 flat angles C4'-P-C4' energy: -81.979 flat angles P-C4'-P energy: -52.418 tors. eta vs tors. theta energy: -100.687 Dist. restrs. and SS energy: 0.537 (S_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: 448 Temperature: 1.150000 Total energy: -1151.078482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.078482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.456230 (E_RNA) where: Base-Base interactions energy: -785.386 where: short stacking energy: -338.208 Base-Backbone interact. energy: -1.100 local terms energy: -365.971016 where: bonds (distance) C4'-P energy: -62.332 bonds (distance) P-C4' energy: -61.843 flat angles C4'-P-C4' energy: -84.736 flat angles P-C4'-P energy: -52.112 tors. eta vs tors. theta energy: -104.947 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -1118.329997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.329997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.189582 (E_RNA) where: Base-Base interactions energy: -770.405 where: short stacking energy: -327.884 Base-Backbone interact. energy: 0.900 local terms energy: -349.684225 where: bonds (distance) C4'-P energy: -60.493 bonds (distance) P-C4' energy: -65.112 flat angles C4'-P-C4' energy: -73.791 flat angles P-C4'-P energy: -60.862 tors. eta vs tors. theta energy: -89.426 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -1077.190753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.190753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.885886 (E_RNA) where: Base-Base interactions energy: -737.752 where: short stacking energy: -308.967 Base-Backbone interact. energy: -2.422 local terms energy: -337.712582 where: bonds (distance) C4'-P energy: -66.205 bonds (distance) P-C4' energy: -55.240 flat angles C4'-P-C4' energy: -79.151 flat angles P-C4'-P energy: -47.392 tors. eta vs tors. theta energy: -89.724 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -1093.997524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.997524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.812576 (E_RNA) where: Base-Base interactions energy: -766.428 where: short stacking energy: -309.453 Base-Backbone interact. energy: 1.088 local terms energy: -329.472373 where: bonds (distance) C4'-P energy: -59.404 bonds (distance) P-C4' energy: -66.098 flat angles C4'-P-C4' energy: -63.529 flat angles P-C4'-P energy: -48.380 tors. eta vs tors. theta energy: -92.063 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -1007.148851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.148851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.891283 (E_RNA) where: Base-Base interactions energy: -720.882 where: short stacking energy: -282.735 Base-Backbone interact. energy: -1.507 local terms energy: -285.502281 where: bonds (distance) C4'-P energy: -55.633 bonds (distance) P-C4' energy: -53.929 flat angles C4'-P-C4' energy: -71.697 flat angles P-C4'-P energy: -41.424 tors. eta vs tors. theta energy: -62.820 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -1389.201082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.201082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.614254 (E_RNA) where: Base-Base interactions energy: -935.072 where: short stacking energy: -408.273 Base-Backbone interact. energy: -1.148 local terms energy: -453.393971 where: bonds (distance) C4'-P energy: -81.512 bonds (distance) P-C4' energy: -86.015 flat angles C4'-P-C4' energy: -90.777 flat angles P-C4'-P energy: -68.363 tors. eta vs tors. theta energy: -126.728 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -1330.105164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.105164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.565300 (E_RNA) where: Base-Base interactions energy: -899.682 where: short stacking energy: -416.340 Base-Backbone interact. energy: -0.308 local terms energy: -430.575518 where: bonds (distance) C4'-P energy: -67.517 bonds (distance) P-C4' energy: -75.164 flat angles C4'-P-C4' energy: -93.100 flat angles P-C4'-P energy: -65.303 tors. eta vs tors. theta energy: -129.492 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -1285.557212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.557212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.427871 (E_RNA) where: Base-Base interactions energy: -882.777 where: short stacking energy: -397.339 Base-Backbone interact. energy: -1.799 local terms energy: -401.851917 where: bonds (distance) C4'-P energy: -72.223 bonds (distance) P-C4' energy: -72.964 flat angles C4'-P-C4' energy: -80.909 flat angles P-C4'-P energy: -61.982 tors. eta vs tors. theta energy: -113.774 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -1222.941394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.941394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.807835 (E_RNA) where: Base-Base interactions energy: -844.446 where: short stacking energy: -385.430 Base-Backbone interact. energy: -0.349 local terms energy: -379.012470 where: bonds (distance) C4'-P energy: -68.227 bonds (distance) P-C4' energy: -64.969 flat angles C4'-P-C4' energy: -79.172 flat angles P-C4'-P energy: -51.144 tors. eta vs tors. theta energy: -115.501 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -1180.228808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.228808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.621940 (E_RNA) where: Base-Base interactions energy: -817.979 where: short stacking energy: -347.987 Base-Backbone interact. energy: -0.665 local terms energy: -361.977945 where: bonds (distance) C4'-P energy: -70.908 bonds (distance) P-C4' energy: -58.391 flat angles C4'-P-C4' energy: -80.288 flat angles P-C4'-P energy: -57.628 tors. eta vs tors. theta energy: -94.763 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -1155.313987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.313987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.579546 (E_RNA) where: Base-Base interactions energy: -773.481 where: short stacking energy: -333.227 Base-Backbone interact. energy: 0.980 local terms energy: -384.078069 where: bonds (distance) C4'-P energy: -75.314 bonds (distance) P-C4' energy: -75.839 flat angles C4'-P-C4' energy: -80.335 flat angles P-C4'-P energy: -54.899 tors. eta vs tors. theta energy: -97.691 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -1097.685082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.685082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.208380 (E_RNA) where: Base-Base interactions energy: -749.919 where: short stacking energy: -310.285 Base-Backbone interact. energy: 0.203 local terms energy: -349.492104 where: bonds (distance) C4'-P energy: -63.211 bonds (distance) P-C4' energy: -77.660 flat angles C4'-P-C4' energy: -73.886 flat angles P-C4'-P energy: -51.048 tors. eta vs tors. theta energy: -83.686 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -1104.647319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.647319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.280503 (E_RNA) where: Base-Base interactions energy: -764.329 where: short stacking energy: -312.196 Base-Backbone interact. energy: -0.655 local terms energy: -340.296703 where: bonds (distance) C4'-P energy: -59.664 bonds (distance) P-C4' energy: -70.607 flat angles C4'-P-C4' energy: -71.930 flat angles P-C4'-P energy: -54.183 tors. eta vs tors. theta energy: -83.911 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -1035.508656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.508656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.016230 (E_RNA) where: Base-Base interactions energy: -740.044 where: short stacking energy: -312.105 Base-Backbone interact. energy: 4.747 local terms energy: -301.718960 where: bonds (distance) C4'-P energy: -54.643 bonds (distance) P-C4' energy: -57.961 flat angles C4'-P-C4' energy: -63.071 flat angles P-C4'-P energy: -41.652 tors. eta vs tors. theta energy: -84.392 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -1032.621341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.621341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.776637 (E_RNA) where: Base-Base interactions energy: -717.565 where: short stacking energy: -290.255 Base-Backbone interact. energy: -1.202 local terms energy: -315.009811 where: bonds (distance) C4'-P energy: -58.274 bonds (distance) P-C4' energy: -64.463 flat angles C4'-P-C4' energy: -75.724 flat angles P-C4'-P energy: -44.348 tors. eta vs tors. theta energy: -72.201 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -1381.940292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.940292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.356683 (E_RNA) where: Base-Base interactions energy: -950.186 where: short stacking energy: -414.885 Base-Backbone interact. energy: 1.196 local terms energy: -433.367226 where: bonds (distance) C4'-P energy: -73.901 bonds (distance) P-C4' energy: -75.612 flat angles C4'-P-C4' energy: -92.622 flat angles P-C4'-P energy: -70.081 tors. eta vs tors. theta energy: -121.151 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -1348.884586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.884586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.385862 (E_RNA) where: Base-Base interactions energy: -928.479 where: short stacking energy: -416.059 Base-Backbone interact. energy: 0.338 local terms energy: -421.245452 where: bonds (distance) C4'-P energy: -68.084 bonds (distance) P-C4' energy: -74.638 flat angles C4'-P-C4' energy: -85.331 flat angles P-C4'-P energy: -64.579 tors. eta vs tors. theta energy: -128.614 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -1289.910591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.910591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.529293 (E_RNA) where: Base-Base interactions energy: -882.347 where: short stacking energy: -397.307 Base-Backbone interact. energy: -3.586 local terms energy: -404.596942 where: bonds (distance) C4'-P energy: -75.392 bonds (distance) P-C4' energy: -72.827 flat angles C4'-P-C4' energy: -85.646 flat angles P-C4'-P energy: -52.967 tors. eta vs tors. theta energy: -117.765 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -1216.142650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.142650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.585908 (E_RNA) where: Base-Base interactions energy: -811.965 where: short stacking energy: -358.422 Base-Backbone interact. energy: -0.318 local terms energy: -405.302940 where: bonds (distance) C4'-P energy: -70.439 bonds (distance) P-C4' energy: -81.252 flat angles C4'-P-C4' energy: -87.577 flat angles P-C4'-P energy: -50.052 tors. eta vs tors. theta energy: -115.983 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -1186.425241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.425241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.025345 (E_RNA) where: Base-Base interactions energy: -822.141 where: short stacking energy: -344.129 Base-Backbone interact. energy: -2.235 local terms energy: -362.648416 where: bonds (distance) C4'-P energy: -55.080 bonds (distance) P-C4' energy: -67.981 flat angles C4'-P-C4' energy: -85.197 flat angles P-C4'-P energy: -54.033 tors. eta vs tors. theta energy: -100.358 Dist. restrs. and SS energy: 0.600 (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: 450 Temperature: 1.150000 Total energy: -1126.947500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.947500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.170764 (E_RNA) where: Base-Base interactions energy: -768.613 where: short stacking energy: -319.712 Base-Backbone interact. energy: -0.449 local terms energy: -359.108438 where: bonds (distance) C4'-P energy: -65.247 bonds (distance) P-C4' energy: -73.303 flat angles C4'-P-C4' energy: -77.431 flat angles P-C4'-P energy: -51.938 tors. eta vs tors. theta energy: -91.189 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -1116.123643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.123643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.876872 (E_RNA) where: Base-Base interactions energy: -759.207 where: short stacking energy: -313.594 Base-Backbone interact. energy: 1.470 local terms energy: -359.139580 where: bonds (distance) C4'-P energy: -73.008 bonds (distance) P-C4' energy: -74.623 flat angles C4'-P-C4' energy: -67.456 flat angles P-C4'-P energy: -51.199 tors. eta vs tors. theta energy: -92.854 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -1106.569408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.569408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.871280 (E_RNA) where: Base-Base interactions energy: -747.799 where: short stacking energy: -308.842 Base-Backbone interact. energy: -0.735 local terms energy: -359.337129 where: bonds (distance) C4'-P energy: -75.321 bonds (distance) P-C4' energy: -64.883 flat angles C4'-P-C4' energy: -79.180 flat angles P-C4'-P energy: -52.996 tors. eta vs tors. theta energy: -86.958 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -1037.046388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.046388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.853963 (E_RNA) where: Base-Base interactions energy: -718.143 where: short stacking energy: -297.548 Base-Backbone interact. energy: 2.283 local terms energy: -321.994202 where: bonds (distance) C4'-P energy: -69.624 bonds (distance) P-C4' energy: -59.803 flat angles C4'-P-C4' energy: -67.259 flat angles P-C4'-P energy: -48.158 tors. eta vs tors. theta energy: -77.151 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -1049.526465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.526465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.981823 (E_RNA) where: Base-Base interactions energy: -714.123 where: short stacking energy: -287.563 Base-Backbone interact. energy: -1.092 local terms energy: -335.767082 where: bonds (distance) C4'-P energy: -65.338 bonds (distance) P-C4' energy: -68.074 flat angles C4'-P-C4' energy: -74.722 flat angles P-C4'-P energy: -51.177 tors. eta vs tors. theta energy: -76.457 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -1388.402173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.402173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.903948 (E_RNA) where: Base-Base interactions energy: -952.469 where: short stacking energy: -419.140 Base-Backbone interact. energy: -0.972 local terms energy: -435.462999 where: bonds (distance) C4'-P energy: -74.087 bonds (distance) P-C4' energy: -79.071 flat angles C4'-P-C4' energy: -86.314 flat angles P-C4'-P energy: -66.680 tors. eta vs tors. theta energy: -129.311 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -1345.628517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.628517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.661553 (E_RNA) where: Base-Base interactions energy: -921.407 where: short stacking energy: -422.202 Base-Backbone interact. energy: -0.411 local terms energy: -424.842873 where: bonds (distance) C4'-P energy: -61.943 bonds (distance) P-C4' energy: -85.556 flat angles C4'-P-C4' energy: -82.139 flat angles P-C4'-P energy: -59.560 tors. eta vs tors. theta energy: -135.645 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -1288.306156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.306156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.895969 (E_RNA) where: Base-Base interactions energy: -870.371 where: short stacking energy: -397.712 Base-Backbone interact. energy: -1.682 local terms energy: -416.843261 where: bonds (distance) C4'-P energy: -76.593 bonds (distance) P-C4' energy: -76.391 flat angles C4'-P-C4' energy: -86.254 flat angles P-C4'-P energy: -60.754 tors. eta vs tors. theta energy: -116.851 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -1211.550160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.550160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.829173 (E_RNA) where: Base-Base interactions energy: -841.879 where: short stacking energy: -378.191 Base-Backbone interact. energy: -0.898 local terms energy: -370.052279 where: bonds (distance) C4'-P energy: -60.802 bonds (distance) P-C4' energy: -76.781 flat angles C4'-P-C4' energy: -72.111 flat angles P-C4'-P energy: -53.316 tors. eta vs tors. theta energy: -107.042 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -1195.204345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.204345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.226750 (E_RNA) where: Base-Base interactions energy: -819.345 where: short stacking energy: -357.929 Base-Backbone interact. energy: -0.753 local terms energy: -376.129157 where: bonds (distance) C4'-P energy: -73.083 bonds (distance) P-C4' energy: -68.143 flat angles C4'-P-C4' energy: -71.755 flat angles P-C4'-P energy: -63.687 tors. eta vs tors. theta energy: -99.461 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -1151.243521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.243521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.255923 (E_RNA) where: Base-Base interactions energy: -791.419 where: short stacking energy: -332.002 Base-Backbone interact. energy: -2.465 local terms energy: -358.371895 where: bonds (distance) C4'-P energy: -66.471 bonds (distance) P-C4' energy: -73.938 flat angles C4'-P-C4' energy: -79.720 flat angles P-C4'-P energy: -47.651 tors. eta vs tors. theta energy: -90.591 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -1110.726632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.726632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.434483 (E_RNA) where: Base-Base interactions energy: -759.048 where: short stacking energy: -311.610 Base-Backbone interact. energy: -1.589 local terms energy: -350.797399 where: bonds (distance) C4'-P energy: -66.966 bonds (distance) P-C4' energy: -73.916 flat angles C4'-P-C4' energy: -71.229 flat angles P-C4'-P energy: -53.042 tors. eta vs tors. theta energy: -85.644 Dist. restrs. and SS energy: 0.708 (S_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: 451 Temperature: 1.250000 Total energy: -1081.171333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.171333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.224047 (E_RNA) where: Base-Base interactions energy: -756.853 where: short stacking energy: -320.283 Base-Backbone interact. energy: -0.712 local terms energy: -324.659077 where: bonds (distance) C4'-P energy: -54.033 bonds (distance) P-C4' energy: -69.617 flat angles C4'-P-C4' energy: -76.829 flat angles P-C4'-P energy: -44.210 tors. eta vs tors. theta energy: -79.970 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -1099.748599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.748599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.271477 (E_RNA) where: Base-Base interactions energy: -761.877 where: short stacking energy: -305.721 Base-Backbone interact. energy: -1.330 local terms energy: -337.064805 where: bonds (distance) C4'-P energy: -68.094 bonds (distance) P-C4' energy: -62.028 flat angles C4'-P-C4' energy: -72.419 flat angles P-C4'-P energy: -54.657 tors. eta vs tors. theta energy: -79.867 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -1028.333694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.333694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.293965 (E_RNA) where: Base-Base interactions energy: -717.887 where: short stacking energy: -302.073 Base-Backbone interact. energy: -1.117 local terms energy: -310.290077 where: bonds (distance) C4'-P energy: -55.648 bonds (distance) P-C4' energy: -62.771 flat angles C4'-P-C4' energy: -70.789 flat angles P-C4'-P energy: -45.330 tors. eta vs tors. theta energy: -75.753 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -1371.575281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.575281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.006043 (E_RNA) where: Base-Base interactions energy: -954.388 where: short stacking energy: -428.083 Base-Backbone interact. energy: -1.867 local terms energy: -415.750385 where: bonds (distance) C4'-P energy: -72.164 bonds (distance) P-C4' energy: -73.559 flat angles C4'-P-C4' energy: -81.684 flat angles P-C4'-P energy: -66.824 tors. eta vs tors. theta energy: -121.520 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -1305.832524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.832524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.474224 (E_RNA) where: Base-Base interactions energy: -898.506 where: short stacking energy: -388.753 Base-Backbone interact. energy: -1.752 local terms energy: -406.216214 where: bonds (distance) C4'-P energy: -80.147 bonds (distance) P-C4' energy: -78.557 flat angles C4'-P-C4' energy: -84.714 flat angles P-C4'-P energy: -52.005 tors. eta vs tors. theta energy: -110.793 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -1287.157921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.157921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.020086 (E_RNA) where: Base-Base interactions energy: -896.306 where: short stacking energy: -385.494 Base-Backbone interact. energy: -3.303 local terms energy: -388.411067 where: bonds (distance) C4'-P energy: -65.901 bonds (distance) P-C4' energy: -70.631 flat angles C4'-P-C4' energy: -87.260 flat angles P-C4'-P energy: -46.349 tors. eta vs tors. theta energy: -118.269 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -1248.750502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.750502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.254538 (E_RNA) where: Base-Base interactions energy: -856.510 where: short stacking energy: -365.097 Base-Backbone interact. energy: -0.315 local terms energy: -392.429721 where: bonds (distance) C4'-P energy: -80.620 bonds (distance) P-C4' energy: -63.974 flat angles C4'-P-C4' energy: -74.655 flat angles P-C4'-P energy: -64.117 tors. eta vs tors. theta energy: -109.064 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -1181.795447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.795447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.582898 (E_RNA) where: Base-Base interactions energy: -839.712 where: short stacking energy: -375.402 Base-Backbone interact. energy: 0.406 local terms energy: -343.276170 where: bonds (distance) C4'-P energy: -57.289 bonds (distance) P-C4' energy: -65.143 flat angles C4'-P-C4' energy: -78.827 flat angles P-C4'-P energy: -36.776 tors. eta vs tors. theta energy: -105.240 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -1162.198932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.198932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.005316 (E_RNA) where: Base-Base interactions energy: -821.226 where: short stacking energy: -354.796 Base-Backbone interact. energy: -1.398 local terms energy: -340.381386 where: bonds (distance) C4'-P energy: -61.291 bonds (distance) P-C4' energy: -61.491 flat angles C4'-P-C4' energy: -71.592 flat angles P-C4'-P energy: -51.974 tors. eta vs tors. theta energy: -94.034 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -1094.400558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.400558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.357255 (E_RNA) where: Base-Base interactions energy: -756.050 where: short stacking energy: -321.973 Base-Backbone interact. energy: -1.695 local terms energy: -337.612384 where: bonds (distance) C4'-P energy: -55.655 bonds (distance) P-C4' energy: -69.956 flat angles C4'-P-C4' energy: -74.957 flat angles P-C4'-P energy: -51.958 tors. eta vs tors. theta energy: -85.086 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -1052.648832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.648832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.587828 (E_RNA) where: Base-Base interactions energy: -746.261 where: short stacking energy: -303.108 Base-Backbone interact. energy: 0.017 local terms energy: -307.343277 where: bonds (distance) C4'-P energy: -53.630 bonds (distance) P-C4' energy: -63.078 flat angles C4'-P-C4' energy: -68.671 flat angles P-C4'-P energy: -52.179 tors. eta vs tors. theta energy: -69.786 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -1066.215361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.215361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.084892 (E_RNA) where: Base-Base interactions energy: -745.031 where: short stacking energy: -307.401 Base-Backbone interact. energy: 0.197 local terms energy: -322.250374 where: bonds (distance) C4'-P energy: -64.276 bonds (distance) P-C4' energy: -68.935 flat angles C4'-P-C4' energy: -69.680 flat angles P-C4'-P energy: -38.013 tors. eta vs tors. theta energy: -81.346 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -1010.149250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.149250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.551173 (E_RNA) where: Base-Base interactions energy: -688.172 where: short stacking energy: -279.820 Base-Backbone interact. energy: -0.498 local terms energy: -322.881248 where: bonds (distance) C4'-P energy: -69.926 bonds (distance) P-C4' energy: -58.644 flat angles C4'-P-C4' energy: -73.837 flat angles P-C4'-P energy: -41.989 tors. eta vs tors. theta energy: -78.485 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -1387.989481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.989481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.306855 (E_RNA) where: Base-Base interactions energy: -979.682 where: short stacking energy: -439.690 Base-Backbone interact. energy: -1.754 local terms energy: -406.870026 where: bonds (distance) C4'-P energy: -57.397 bonds (distance) P-C4' energy: -71.592 flat angles C4'-P-C4' energy: -91.482 flat angles P-C4'-P energy: -59.334 tors. eta vs tors. theta energy: -127.065 Dist. restrs. and SS energy: 0.317 (S_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: 453 Temperature: 0.950000 Total energy: -1334.610833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.610833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.431378 (E_RNA) where: Base-Base interactions energy: -926.516 where: short stacking energy: -393.637 Base-Backbone interact. energy: -1.660 local terms energy: -407.255580 where: bonds (distance) C4'-P energy: -75.630 bonds (distance) P-C4' energy: -68.743 flat angles C4'-P-C4' energy: -85.745 flat angles P-C4'-P energy: -63.056 tors. eta vs tors. theta energy: -114.081 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -1282.196846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.196846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.878744 (E_RNA) where: Base-Base interactions energy: -901.686 where: short stacking energy: -390.232 Base-Backbone interact. energy: -1.260 local terms energy: -379.932401 where: bonds (distance) C4'-P energy: -61.800 bonds (distance) P-C4' energy: -62.004 flat angles C4'-P-C4' energy: -87.149 flat angles P-C4'-P energy: -55.264 tors. eta vs tors. theta energy: -113.715 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -1247.855563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.855563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.559610 (E_RNA) where: Base-Base interactions energy: -865.664 where: short stacking energy: -399.766 Base-Backbone interact. energy: -0.033 local terms energy: -382.861839 where: bonds (distance) C4'-P energy: -72.464 bonds (distance) P-C4' energy: -68.541 flat angles C4'-P-C4' energy: -74.269 flat angles P-C4'-P energy: -52.506 tors. eta vs tors. theta energy: -115.083 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -1188.961135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.961135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.205003 (E_RNA) where: Base-Base interactions energy: -802.443 where: short stacking energy: -353.033 Base-Backbone interact. energy: 0.067 local terms energy: -387.829412 where: bonds (distance) C4'-P energy: -72.485 bonds (distance) P-C4' energy: -75.330 flat angles C4'-P-C4' energy: -84.103 flat angles P-C4'-P energy: -54.996 tors. eta vs tors. theta energy: -100.914 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -1143.120539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.120539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.777756 (E_RNA) where: Base-Base interactions energy: -778.091 where: short stacking energy: -339.345 Base-Backbone interact. energy: -0.614 local terms energy: -365.073414 where: bonds (distance) C4'-P energy: -73.854 bonds (distance) P-C4' energy: -64.692 flat angles C4'-P-C4' energy: -76.274 flat angles P-C4'-P energy: -47.537 tors. eta vs tors. theta energy: -102.717 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -1147.315443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.315443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.517109 (E_RNA) where: Base-Base interactions energy: -793.849 where: short stacking energy: -332.687 Base-Backbone interact. energy: -1.360 local terms energy: -353.307842 where: bonds (distance) C4'-P energy: -65.222 bonds (distance) P-C4' energy: -65.157 flat angles C4'-P-C4' energy: -79.823 flat angles P-C4'-P energy: -45.037 tors. eta vs tors. theta energy: -98.068 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -1115.349153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.349153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.592788 (E_RNA) where: Base-Base interactions energy: -766.775 where: short stacking energy: -319.769 Base-Backbone interact. energy: -1.702 local terms energy: -348.115936 where: bonds (distance) C4'-P energy: -67.418 bonds (distance) P-C4' energy: -67.864 flat angles C4'-P-C4' energy: -74.651 flat angles P-C4'-P energy: -55.534 tors. eta vs tors. theta energy: -82.648 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -1063.741359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.741359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.427669 (E_RNA) where: Base-Base interactions energy: -725.011 where: short stacking energy: -294.458 Base-Backbone interact. energy: -1.251 local terms energy: -338.165723 where: bonds (distance) C4'-P energy: -55.688 bonds (distance) P-C4' energy: -65.985 flat angles C4'-P-C4' energy: -80.658 flat angles P-C4'-P energy: -50.598 tors. eta vs tors. theta energy: -85.237 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -1003.059676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.059676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.555043 (E_RNA) where: Base-Base interactions energy: -713.057 where: short stacking energy: -284.632 Base-Backbone interact. energy: 0.575 local terms energy: -292.073205 where: bonds (distance) C4'-P energy: -38.260 bonds (distance) P-C4' energy: -63.163 flat angles C4'-P-C4' energy: -65.838 flat angles P-C4'-P energy: -43.802 tors. eta vs tors. theta energy: -81.010 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -1388.791907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.791907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.184959 (E_RNA) where: Base-Base interactions energy: -946.829 where: short stacking energy: -433.026 Base-Backbone interact. energy: -0.089 local terms energy: -442.267278 where: bonds (distance) C4'-P energy: -69.870 bonds (distance) P-C4' energy: -79.315 flat angles C4'-P-C4' energy: -91.584 flat angles P-C4'-P energy: -68.424 tors. eta vs tors. theta energy: -133.075 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -1329.570699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.570699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.700899 (E_RNA) where: Base-Base interactions energy: -908.200 where: short stacking energy: -384.607 Base-Backbone interact. energy: -0.723 local terms energy: -421.778371 where: bonds (distance) C4'-P energy: -78.673 bonds (distance) P-C4' energy: -84.833 flat angles C4'-P-C4' energy: -88.104 flat angles P-C4'-P energy: -50.507 tors. eta vs tors. theta energy: -119.661 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -1276.545002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.545002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.134121 (E_RNA) where: Base-Base interactions energy: -891.023 where: short stacking energy: -369.705 Base-Backbone interact. energy: -0.990 local terms energy: -385.120513 where: bonds (distance) C4'-P energy: -76.027 bonds (distance) P-C4' energy: -72.652 flat angles C4'-P-C4' energy: -76.068 flat angles P-C4'-P energy: -56.315 tors. eta vs tors. theta energy: -104.059 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -1219.934530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.934530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.347603 (E_RNA) where: Base-Base interactions energy: -861.162 where: short stacking energy: -375.209 Base-Backbone interact. energy: 0.138 local terms energy: -359.323848 where: bonds (distance) C4'-P energy: -48.783 bonds (distance) P-C4' energy: -68.044 flat angles C4'-P-C4' energy: -78.233 flat angles P-C4'-P energy: -56.665 tors. eta vs tors. theta energy: -107.598 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -1196.302475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.302475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.383130 (E_RNA) where: Base-Base interactions energy: -814.788 where: short stacking energy: -360.715 Base-Backbone interact. energy: -1.241 local terms energy: -381.354052 where: bonds (distance) C4'-P energy: -72.170 bonds (distance) P-C4' energy: -72.493 flat angles C4'-P-C4' energy: -86.254 flat angles P-C4'-P energy: -52.954 tors. eta vs tors. theta energy: -97.482 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -1149.473441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.473441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.077101 (E_RNA) where: Base-Base interactions energy: -798.906 where: short stacking energy: -327.349 Base-Backbone interact. energy: -0.717 local terms energy: -350.454193 where: bonds (distance) C4'-P energy: -64.802 bonds (distance) P-C4' energy: -64.078 flat angles C4'-P-C4' energy: -70.323 flat angles P-C4'-P energy: -64.674 tors. eta vs tors. theta energy: -86.577 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -1185.084988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.084988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.389023 (E_RNA) where: Base-Base interactions energy: -833.397 where: short stacking energy: -364.015 Base-Backbone interact. energy: 1.220 local terms energy: -354.212645 where: bonds (distance) C4'-P energy: -49.918 bonds (distance) P-C4' energy: -64.257 flat angles C4'-P-C4' energy: -78.800 flat angles P-C4'-P energy: -50.702 tors. eta vs tors. theta energy: -110.536 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -1088.536961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.536961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.515385 (E_RNA) where: Base-Base interactions energy: -738.644 where: short stacking energy: -326.677 Base-Backbone interact. energy: -0.273 local terms energy: -350.598379 where: bonds (distance) C4'-P energy: -72.982 bonds (distance) P-C4' energy: -59.798 flat angles C4'-P-C4' energy: -81.279 flat angles P-C4'-P energy: -46.183 tors. eta vs tors. theta energy: -90.357 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -1060.286657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.286657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.941704 (E_RNA) where: Base-Base interactions energy: -733.759 where: short stacking energy: -310.219 Base-Backbone interact. energy: -1.094 local terms energy: -328.089047 where: bonds (distance) C4'-P energy: -56.814 bonds (distance) P-C4' energy: -64.476 flat angles C4'-P-C4' energy: -67.527 flat angles P-C4'-P energy: -49.713 tors. eta vs tors. theta energy: -89.560 Dist. restrs. and SS energy: 2.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -1025.321753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.321753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.643047 (E_RNA) where: Base-Base interactions energy: -716.788 where: short stacking energy: -288.289 Base-Backbone interact. energy: 1.419 local terms energy: -310.274634 where: bonds (distance) C4'-P energy: -61.600 bonds (distance) P-C4' energy: -51.953 flat angles C4'-P-C4' energy: -69.603 flat angles P-C4'-P energy: -40.238 tors. eta vs tors. theta energy: -86.881 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -1400.478311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.478311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.711685 (E_RNA) where: Base-Base interactions energy: -949.917 where: short stacking energy: -420.840 Base-Backbone interact. energy: -1.341 local terms energy: -449.453470 where: bonds (distance) C4'-P energy: -85.625 bonds (distance) P-C4' energy: -79.477 flat angles C4'-P-C4' energy: -89.687 flat angles P-C4'-P energy: -62.864 tors. eta vs tors. theta energy: -131.800 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -1298.906035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.906035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.349057 (E_RNA) where: Base-Base interactions energy: -892.226 where: short stacking energy: -393.933 Base-Backbone interact. energy: -0.698 local terms energy: -407.424871 where: bonds (distance) C4'-P energy: -67.297 bonds (distance) P-C4' energy: -72.945 flat angles C4'-P-C4' energy: -88.925 flat angles P-C4'-P energy: -61.621 tors. eta vs tors. theta energy: -116.637 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -1298.361864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.361864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.495690 (E_RNA) where: Base-Base interactions energy: -881.450 where: short stacking energy: -381.604 Base-Backbone interact. energy: -0.010 local terms energy: -418.035305 where: bonds (distance) C4'-P energy: -71.451 bonds (distance) P-C4' energy: -71.853 flat angles C4'-P-C4' energy: -87.529 flat angles P-C4'-P energy: -68.183 tors. eta vs tors. theta energy: -119.019 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -1221.667177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.667177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.094081 (E_RNA) where: Base-Base interactions energy: -830.849 where: short stacking energy: -364.309 Base-Backbone interact. energy: -0.421 local terms energy: -391.824625 where: bonds (distance) C4'-P energy: -68.498 bonds (distance) P-C4' energy: -78.512 flat angles C4'-P-C4' energy: -83.844 flat angles P-C4'-P energy: -51.272 tors. eta vs tors. theta energy: -109.699 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -1196.777500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.777500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.733065 (E_RNA) where: Base-Base interactions energy: -828.025 where: short stacking energy: -343.711 Base-Backbone interact. energy: -0.526 local terms energy: -369.182208 where: bonds (distance) C4'-P energy: -65.353 bonds (distance) P-C4' energy: -73.540 flat angles C4'-P-C4' energy: -79.462 flat angles P-C4'-P energy: -54.928 tors. eta vs tors. theta energy: -95.899 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -1143.009625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.009625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.632330 (E_RNA) where: Base-Base interactions energy: -779.125 where: short stacking energy: -317.037 Base-Backbone interact. energy: -1.153 local terms energy: -363.355118 where: bonds (distance) C4'-P energy: -77.422 bonds (distance) P-C4' energy: -72.050 flat angles C4'-P-C4' energy: -79.127 flat angles P-C4'-P energy: -46.937 tors. eta vs tors. theta energy: -87.818 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -1129.777523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.777523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.059223 (E_RNA) where: Base-Base interactions energy: -774.235 where: short stacking energy: -328.288 Base-Backbone interact. energy: -1.442 local terms energy: -355.382103 where: bonds (distance) C4'-P energy: -71.685 bonds (distance) P-C4' energy: -71.622 flat angles C4'-P-C4' energy: -72.377 flat angles P-C4'-P energy: -47.100 tors. eta vs tors. theta energy: -92.598 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -1084.528338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.528338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.721201 (E_RNA) where: Base-Base interactions energy: -760.298 where: short stacking energy: -311.292 Base-Backbone interact. energy: -1.899 local terms energy: -323.524065 where: bonds (distance) C4'-P energy: -51.797 bonds (distance) P-C4' energy: -59.947 flat angles C4'-P-C4' energy: -78.389 flat angles P-C4'-P energy: -41.507 tors. eta vs tors. theta energy: -91.883 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -1039.585149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.585149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.429894 (E_RNA) where: Base-Base interactions energy: -720.775 where: short stacking energy: -282.949 Base-Backbone interact. energy: 1.130 local terms energy: -320.785083 where: bonds (distance) C4'-P energy: -73.993 bonds (distance) P-C4' energy: -58.241 flat angles C4'-P-C4' energy: -65.676 flat angles P-C4'-P energy: -42.316 tors. eta vs tors. theta energy: -80.559 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -1024.457470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.457470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.358540 (E_RNA) where: Base-Base interactions energy: -721.055 where: short stacking energy: -294.839 Base-Backbone interact. energy: -0.202 local terms energy: -305.101131 where: bonds (distance) C4'-P energy: -57.780 bonds (distance) P-C4' energy: -61.969 flat angles C4'-P-C4' energy: -60.825 flat angles P-C4'-P energy: -45.087 tors. eta vs tors. theta energy: -79.441 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -1391.390954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.390954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.853877 (E_RNA) where: Base-Base interactions energy: -963.370 where: short stacking energy: -426.459 Base-Backbone interact. energy: 0.208 local terms energy: -428.692536 where: bonds (distance) C4'-P energy: -75.762 bonds (distance) P-C4' energy: -78.270 flat angles C4'-P-C4' energy: -83.724 flat angles P-C4'-P energy: -58.663 tors. eta vs tors. theta energy: -132.274 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -1304.904643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.904643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.939339 (E_RNA) where: Base-Base interactions energy: -901.739 where: short stacking energy: -398.829 Base-Backbone interact. energy: -0.680 local terms energy: -404.520280 where: bonds (distance) C4'-P energy: -69.278 bonds (distance) P-C4' energy: -77.402 flat angles C4'-P-C4' energy: -83.824 flat angles P-C4'-P energy: -57.166 tors. eta vs tors. theta energy: -116.850 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -1299.801196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.801196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.040587 (E_RNA) where: Base-Base interactions energy: -909.492 where: short stacking energy: -405.576 Base-Backbone interact. energy: -0.531 local terms energy: -391.017029 where: bonds (distance) C4'-P energy: -65.226 bonds (distance) P-C4' energy: -68.887 flat angles C4'-P-C4' energy: -84.060 flat angles P-C4'-P energy: -57.883 tors. eta vs tors. theta energy: -114.961 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -1225.670459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.670459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.201227 (E_RNA) where: Base-Base interactions energy: -836.691 where: short stacking energy: -381.551 Base-Backbone interact. energy: -1.356 local terms energy: -388.154277 where: bonds (distance) C4'-P energy: -69.734 bonds (distance) P-C4' energy: -76.091 flat angles C4'-P-C4' energy: -84.861 flat angles P-C4'-P energy: -50.894 tors. eta vs tors. theta energy: -106.574 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -1191.673037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.673037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.859124 (E_RNA) where: Base-Base interactions energy: -826.176 where: short stacking energy: -359.809 Base-Backbone interact. energy: 0.466 local terms energy: -367.149387 where: bonds (distance) C4'-P energy: -59.350 bonds (distance) P-C4' energy: -70.205 flat angles C4'-P-C4' energy: -91.451 flat angles P-C4'-P energy: -45.995 tors. eta vs tors. theta energy: -100.148 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -1179.774715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.774715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.553690 (E_RNA) where: Base-Base interactions energy: -803.555 where: short stacking energy: -349.418 Base-Backbone interact. energy: -0.034 local terms energy: -376.964553 where: bonds (distance) C4'-P energy: -61.562 bonds (distance) P-C4' energy: -74.841 flat angles C4'-P-C4' energy: -89.234 flat angles P-C4'-P energy: -48.673 tors. eta vs tors. theta energy: -102.654 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -1147.352829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.352829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.634249 (E_RNA) where: Base-Base interactions energy: -802.160 where: short stacking energy: -346.825 Base-Backbone interact. energy: -1.148 local terms energy: -345.326151 where: bonds (distance) C4'-P energy: -61.265 bonds (distance) P-C4' energy: -68.768 flat angles C4'-P-C4' energy: -70.548 flat angles P-C4'-P energy: -41.349 tors. eta vs tors. theta energy: -103.396 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -1092.562361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.562361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.305220 (E_RNA) where: Base-Base interactions energy: -763.517 where: short stacking energy: -317.359 Base-Backbone interact. energy: -1.496 local terms energy: -328.291708 where: bonds (distance) C4'-P energy: -63.350 bonds (distance) P-C4' energy: -51.162 flat angles C4'-P-C4' energy: -73.497 flat angles P-C4'-P energy: -58.445 tors. eta vs tors. theta energy: -81.838 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -1038.773234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.773234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.791077 (E_RNA) where: Base-Base interactions energy: -719.423 where: short stacking energy: -298.813 Base-Backbone interact. energy: -0.868 local terms energy: -319.500586 where: bonds (distance) C4'-P energy: -67.932 bonds (distance) P-C4' energy: -56.554 flat angles C4'-P-C4' energy: -81.786 flat angles P-C4'-P energy: -33.504 tors. eta vs tors. theta energy: -79.724 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -1027.785419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.785419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.763172 (E_RNA) where: Base-Base interactions energy: -711.255 where: short stacking energy: -288.976 Base-Backbone interact. energy: 0.646 local terms energy: -318.154333 where: bonds (distance) C4'-P energy: -54.538 bonds (distance) P-C4' energy: -64.400 flat angles C4'-P-C4' energy: -65.373 flat angles P-C4'-P energy: -51.309 tors. eta vs tors. theta energy: -82.534 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -1405.616492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.616492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.184735 (E_RNA) where: Base-Base interactions energy: -950.255 where: short stacking energy: -431.111 Base-Backbone interact. energy: -0.902 local terms energy: -455.027199 where: bonds (distance) C4'-P energy: -77.711 bonds (distance) P-C4' energy: -85.770 flat angles C4'-P-C4' energy: -86.597 flat angles P-C4'-P energy: -68.601 tors. eta vs tors. theta energy: -136.347 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -1325.319908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.319908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.020810 (E_RNA) where: Base-Base interactions energy: -927.343 where: short stacking energy: -400.311 Base-Backbone interact. energy: -1.205 local terms energy: -397.472512 where: bonds (distance) C4'-P energy: -78.226 bonds (distance) P-C4' energy: -78.080 flat angles C4'-P-C4' energy: -73.953 flat angles P-C4'-P energy: -50.334 tors. eta vs tors. theta energy: -116.880 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -1282.397807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.397807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.433382 (E_RNA) where: Base-Base interactions energy: -880.322 where: short stacking energy: -378.343 Base-Backbone interact. energy: -0.524 local terms energy: -402.587648 where: bonds (distance) C4'-P energy: -75.899 bonds (distance) P-C4' energy: -75.784 flat angles C4'-P-C4' energy: -84.289 flat angles P-C4'-P energy: -58.171 tors. eta vs tors. theta energy: -108.444 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -1234.548211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.548211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.054041 (E_RNA) where: Base-Base interactions energy: -853.581 where: short stacking energy: -379.871 Base-Backbone interact. energy: -0.553 local terms energy: -380.920297 where: bonds (distance) C4'-P energy: -80.229 bonds (distance) P-C4' energy: -60.915 flat angles C4'-P-C4' energy: -80.550 flat angles P-C4'-P energy: -53.647 tors. eta vs tors. theta energy: -105.579 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -1175.168267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.168267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.702312 (E_RNA) where: Base-Base interactions energy: -819.414 where: short stacking energy: -340.288 Base-Backbone interact. energy: 0.194 local terms energy: -356.482568 where: bonds (distance) C4'-P energy: -70.149 bonds (distance) P-C4' energy: -59.173 flat angles C4'-P-C4' energy: -79.836 flat angles P-C4'-P energy: -51.755 tors. eta vs tors. theta energy: -95.569 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -1191.246885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.246885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.796499 (E_RNA) where: Base-Base interactions energy: -816.500 where: short stacking energy: -361.513 Base-Backbone interact. energy: -0.939 local terms energy: -374.357757 where: bonds (distance) C4'-P energy: -70.756 bonds (distance) P-C4' energy: -67.575 flat angles C4'-P-C4' energy: -83.057 flat angles P-C4'-P energy: -41.314 tors. eta vs tors. theta energy: -111.655 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -1116.601128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.601128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.067492 (E_RNA) where: Base-Base interactions energy: -784.341 where: short stacking energy: -320.442 Base-Backbone interact. energy: -1.181 local terms energy: -332.544622 where: bonds (distance) C4'-P energy: -69.643 bonds (distance) P-C4' energy: -56.943 flat angles C4'-P-C4' energy: -66.835 flat angles P-C4'-P energy: -54.720 tors. eta vs tors. theta energy: -84.403 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -1068.637177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.637177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.662612 (E_RNA) where: Base-Base interactions energy: -731.311 where: short stacking energy: -285.971 Base-Backbone interact. energy: -1.698 local terms energy: -336.653952 where: bonds (distance) C4'-P energy: -61.782 bonds (distance) P-C4' energy: -76.931 flat angles C4'-P-C4' energy: -71.335 flat angles P-C4'-P energy: -49.626 tors. eta vs tors. theta energy: -76.980 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -1048.666535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.666535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.846530 (E_RNA) where: Base-Base interactions energy: -729.606 where: short stacking energy: -305.674 Base-Backbone interact. energy: -0.024 local terms energy: -320.216573 where: bonds (distance) C4'-P energy: -59.388 bonds (distance) P-C4' energy: -66.034 flat angles C4'-P-C4' energy: -60.190 flat angles P-C4'-P energy: -48.738 tors. eta vs tors. theta energy: -85.866 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -1009.115541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.115541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.928249 (E_RNA) where: Base-Base interactions energy: -708.116 where: short stacking energy: -305.235 Base-Backbone interact. energy: 1.011 local terms energy: -302.823597 where: bonds (distance) C4'-P energy: -57.316 bonds (distance) P-C4' energy: -59.295 flat angles C4'-P-C4' energy: -63.663 flat angles P-C4'-P energy: -44.538 tors. eta vs tors. theta energy: -78.011 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -1389.902346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.902346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.640639 (E_RNA) where: Base-Base interactions energy: -947.189 where: short stacking energy: -439.255 Base-Backbone interact. energy: -2.182 local terms energy: -441.269044 where: bonds (distance) C4'-P energy: -78.108 bonds (distance) P-C4' energy: -70.219 flat angles C4'-P-C4' energy: -94.315 flat angles P-C4'-P energy: -71.650 tors. eta vs tors. theta energy: -126.977 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -1326.645308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.645308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.249453 (E_RNA) where: Base-Base interactions energy: -905.726 where: short stacking energy: -390.080 Base-Backbone interact. energy: 0.192 local terms energy: -421.715522 where: bonds (distance) C4'-P energy: -62.796 bonds (distance) P-C4' energy: -81.199 flat angles C4'-P-C4' energy: -86.323 flat angles P-C4'-P energy: -69.448 tors. eta vs tors. theta energy: -121.950 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -1256.938946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.938946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.362497 (E_RNA) where: Base-Base interactions energy: -856.357 where: short stacking energy: -378.963 Base-Backbone interact. energy: -1.054 local terms energy: -399.951133 where: bonds (distance) C4'-P energy: -60.489 bonds (distance) P-C4' energy: -78.926 flat angles C4'-P-C4' energy: -85.866 flat angles P-C4'-P energy: -66.961 tors. eta vs tors. theta energy: -107.709 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -1255.289670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.289670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.821086 (E_RNA) where: Base-Base interactions energy: -866.464 where: short stacking energy: -364.065 Base-Backbone interact. energy: -1.283 local terms energy: -388.074214 where: bonds (distance) C4'-P energy: -76.411 bonds (distance) P-C4' energy: -76.445 flat angles C4'-P-C4' energy: -75.258 flat angles P-C4'-P energy: -53.189 tors. eta vs tors. theta energy: -106.771 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -1179.983175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.983175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.735748 (E_RNA) where: Base-Base interactions energy: -812.330 where: short stacking energy: -353.533 Base-Backbone interact. energy: -2.249 local terms energy: -366.156915 where: bonds (distance) C4'-P energy: -67.338 bonds (distance) P-C4' energy: -83.872 flat angles C4'-P-C4' energy: -78.113 flat angles P-C4'-P energy: -48.270 tors. eta vs tors. theta energy: -88.564 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -1168.420923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.420923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.489873 (E_RNA) where: Base-Base interactions energy: -802.681 where: short stacking energy: -346.640 Base-Backbone interact. energy: -1.559 local terms energy: -365.249842 where: bonds (distance) C4'-P energy: -65.474 bonds (distance) P-C4' energy: -71.543 flat angles C4'-P-C4' energy: -80.230 flat angles P-C4'-P energy: -47.980 tors. eta vs tors. theta energy: -100.022 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -1143.900574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.900574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.346591 (E_RNA) where: Base-Base interactions energy: -786.898 where: short stacking energy: -330.798 Base-Backbone interact. energy: -1.132 local terms energy: -356.317056 where: bonds (distance) C4'-P energy: -64.426 bonds (distance) P-C4' energy: -64.911 flat angles C4'-P-C4' energy: -79.140 flat angles P-C4'-P energy: -50.171 tors. eta vs tors. theta energy: -97.669 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -1074.061423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.061423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.936572 (E_RNA) where: Base-Base interactions energy: -747.797 where: short stacking energy: -312.253 Base-Backbone interact. energy: -0.887 local terms energy: -326.252073 where: bonds (distance) C4'-P energy: -81.386 bonds (distance) P-C4' energy: -60.317 flat angles C4'-P-C4' energy: -73.510 flat angles P-C4'-P energy: -35.890 tors. eta vs tors. theta energy: -75.148 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -1051.516649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.516649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.254497 (E_RNA) where: Base-Base interactions energy: -724.548 where: short stacking energy: -300.414 Base-Backbone interact. energy: 0.688 local terms energy: -328.394108 where: bonds (distance) C4'-P energy: -53.379 bonds (distance) P-C4' energy: -75.778 flat angles C4'-P-C4' energy: -65.734 flat angles P-C4'-P energy: -57.224 tors. eta vs tors. theta energy: -76.278 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -1039.282460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.282460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.424426 (E_RNA) where: Base-Base interactions energy: -715.979 where: short stacking energy: -299.020 Base-Backbone interact. energy: 0.358 local terms energy: -324.803469 where: bonds (distance) C4'-P energy: -55.358 bonds (distance) P-C4' energy: -65.199 flat angles C4'-P-C4' energy: -68.903 flat angles P-C4'-P energy: -46.912 tors. eta vs tors. theta energy: -88.431 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -1380.643533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.643533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.931306 (E_RNA) where: Base-Base interactions energy: -952.707 where: short stacking energy: -425.558 Base-Backbone interact. energy: -2.599 local terms energy: -425.625241 where: bonds (distance) C4'-P energy: -71.240 bonds (distance) P-C4' energy: -80.673 flat angles C4'-P-C4' energy: -83.228 flat angles P-C4'-P energy: -64.238 tors. eta vs tors. theta energy: -126.246 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -1384.644875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.644875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.241032 (E_RNA) where: Base-Base interactions energy: -942.398 where: short stacking energy: -427.890 Base-Backbone interact. energy: -0.832 local terms energy: -442.010991 where: bonds (distance) C4'-P energy: -79.410 bonds (distance) P-C4' energy: -81.066 flat angles C4'-P-C4' energy: -88.190 flat angles P-C4'-P energy: -60.385 tors. eta vs tors. theta energy: -132.960 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -1256.514018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.514018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.898817 (E_RNA) where: Base-Base interactions energy: -855.062 where: short stacking energy: -394.066 Base-Backbone interact. energy: -0.324 local terms energy: -401.512640 where: bonds (distance) C4'-P energy: -67.136 bonds (distance) P-C4' energy: -73.557 flat angles C4'-P-C4' energy: -81.120 flat angles P-C4'-P energy: -61.785 tors. eta vs tors. theta energy: -117.915 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -1224.836694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.836694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.817149 (E_RNA) where: Base-Base interactions energy: -837.698 where: short stacking energy: -345.986 Base-Backbone interact. energy: 0.032 local terms energy: -388.151355 where: bonds (distance) C4'-P energy: -72.985 bonds (distance) P-C4' energy: -80.508 flat angles C4'-P-C4' energy: -80.836 flat angles P-C4'-P energy: -55.440 tors. eta vs tors. theta energy: -98.382 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -1169.146769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.146769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.644588 (E_RNA) where: Base-Base interactions energy: -818.116 where: short stacking energy: -350.088 Base-Backbone interact. energy: -0.449 local terms energy: -351.080140 where: bonds (distance) C4'-P energy: -63.616 bonds (distance) P-C4' energy: -68.050 flat angles C4'-P-C4' energy: -76.948 flat angles P-C4'-P energy: -41.888 tors. eta vs tors. theta energy: -100.578 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -1160.192813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.192813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.612912 (E_RNA) where: Base-Base interactions energy: -799.245 where: short stacking energy: -342.067 Base-Backbone interact. energy: -1.238 local terms energy: -361.129994 where: bonds (distance) C4'-P energy: -64.744 bonds (distance) P-C4' energy: -68.936 flat angles C4'-P-C4' energy: -88.521 flat angles P-C4'-P energy: -50.229 tors. eta vs tors. theta energy: -88.700 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -1141.898658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.898658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.888585 (E_RNA) where: Base-Base interactions energy: -792.795 where: short stacking energy: -317.339 Base-Backbone interact. energy: -1.410 local terms energy: -348.683559 where: bonds (distance) C4'-P energy: -53.438 bonds (distance) P-C4' energy: -72.196 flat angles C4'-P-C4' energy: -76.566 flat angles P-C4'-P energy: -57.581 tors. eta vs tors. theta energy: -88.903 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -1084.409276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.409276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.810472 (E_RNA) where: Base-Base interactions energy: -751.589 where: short stacking energy: -322.656 Base-Backbone interact. energy: -2.215 local terms energy: -332.006383 where: bonds (distance) C4'-P energy: -69.294 bonds (distance) P-C4' energy: -64.836 flat angles C4'-P-C4' energy: -63.670 flat angles P-C4'-P energy: -48.570 tors. eta vs tors. theta energy: -85.636 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -1063.894023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.894023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.391458 (E_RNA) where: Base-Base interactions energy: -732.313 where: short stacking energy: -311.721 Base-Backbone interact. energy: 3.980 local terms energy: -336.057975 where: bonds (distance) C4'-P energy: -69.026 bonds (distance) P-C4' energy: -53.982 flat angles C4'-P-C4' energy: -83.519 flat angles P-C4'-P energy: -49.071 tors. eta vs tors. theta energy: -80.460 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -1000.775075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.775075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.231106 (E_RNA) where: Base-Base interactions energy: -688.959 where: short stacking energy: -280.600 Base-Backbone interact. energy: -1.842 local terms energy: -311.430989 where: bonds (distance) C4'-P energy: -76.803 bonds (distance) P-C4' energy: -54.465 flat angles C4'-P-C4' energy: -70.902 flat angles P-C4'-P energy: -48.714 tors. eta vs tors. theta energy: -60.547 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -1380.526072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.526072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.857847 (E_RNA) where: Base-Base interactions energy: -947.932 where: short stacking energy: -429.663 Base-Backbone interact. energy: -1.417 local terms energy: -431.508609 where: bonds (distance) C4'-P energy: -80.446 bonds (distance) P-C4' energy: -68.593 flat angles C4'-P-C4' energy: -90.704 flat angles P-C4'-P energy: -64.845 tors. eta vs tors. theta energy: -126.921 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -1323.207001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.207001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.700440 (E_RNA) where: Base-Base interactions energy: -921.465 where: short stacking energy: -399.476 Base-Backbone interact. energy: -1.355 local terms energy: -400.880600 where: bonds (distance) C4'-P energy: -75.543 bonds (distance) P-C4' energy: -78.255 flat angles C4'-P-C4' energy: -82.941 flat angles P-C4'-P energy: -48.393 tors. eta vs tors. theta energy: -115.748 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -1277.350531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.350531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.599319 (E_RNA) where: Base-Base interactions energy: -890.890 where: short stacking energy: -391.682 Base-Backbone interact. energy: -1.810 local terms energy: -385.899573 where: bonds (distance) C4'-P energy: -56.228 bonds (distance) P-C4' energy: -76.204 flat angles C4'-P-C4' energy: -82.776 flat angles P-C4'-P energy: -56.155 tors. eta vs tors. theta energy: -114.536 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -1260.180711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.180711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.568885 (E_RNA) where: Base-Base interactions energy: -861.472 where: short stacking energy: -379.109 Base-Backbone interact. energy: -0.183 local terms energy: -398.914129 where: bonds (distance) C4'-P energy: -62.326 bonds (distance) P-C4' energy: -83.508 flat angles C4'-P-C4' energy: -84.640 flat angles P-C4'-P energy: -54.016 tors. eta vs tors. theta energy: -114.424 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -1204.768064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.768064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.045677 (E_RNA) where: Base-Base interactions energy: -835.513 where: short stacking energy: -359.976 Base-Backbone interact. energy: -1.896 local terms energy: -368.636633 where: bonds (distance) C4'-P energy: -60.014 bonds (distance) P-C4' energy: -69.105 flat angles C4'-P-C4' energy: -79.250 flat angles P-C4'-P energy: -58.133 tors. eta vs tors. theta energy: -102.134 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -1115.472529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.472529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.136655 (E_RNA) where: Base-Base interactions energy: -768.136 where: short stacking energy: -323.891 Base-Backbone interact. energy: -0.225 local terms energy: -347.775853 where: bonds (distance) C4'-P energy: -57.932 bonds (distance) P-C4' energy: -72.910 flat angles C4'-P-C4' energy: -78.073 flat angles P-C4'-P energy: -46.280 tors. eta vs tors. theta energy: -92.581 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -1163.252254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.252254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.463944 (E_RNA) where: Base-Base interactions energy: -811.337 where: short stacking energy: -340.765 Base-Backbone interact. energy: -1.579 local terms energy: -352.548449 where: bonds (distance) C4'-P energy: -77.363 bonds (distance) P-C4' energy: -49.994 flat angles C4'-P-C4' energy: -78.399 flat angles P-C4'-P energy: -47.722 tors. eta vs tors. theta energy: -99.071 Dist. restrs. and SS energy: 2.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -1085.433172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.433172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.957526 (E_RNA) where: Base-Base interactions energy: -769.063 where: short stacking energy: -317.949 Base-Backbone interact. energy: -1.634 local terms energy: -315.260381 where: bonds (distance) C4'-P energy: -53.954 bonds (distance) P-C4' energy: -65.500 flat angles C4'-P-C4' energy: -62.844 flat angles P-C4'-P energy: -46.128 tors. eta vs tors. theta energy: -86.835 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -1049.473489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.473489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.985818 (E_RNA) where: Base-Base interactions energy: -735.491 where: short stacking energy: -312.067 Base-Backbone interact. energy: -1.395 local terms energy: -314.099747 where: bonds (distance) C4'-P energy: -59.853 bonds (distance) P-C4' energy: -59.632 flat angles C4'-P-C4' energy: -71.178 flat angles P-C4'-P energy: -39.854 tors. eta vs tors. theta energy: -83.583 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -1038.377177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.377177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.746411 (E_RNA) where: Base-Base interactions energy: -713.006 where: short stacking energy: -306.038 Base-Backbone interact. energy: -0.548 local terms energy: -326.192667 where: bonds (distance) C4'-P energy: -66.749 bonds (distance) P-C4' energy: -71.419 flat angles C4'-P-C4' energy: -65.863 flat angles P-C4'-P energy: -42.669 tors. eta vs tors. theta energy: -79.492 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -1373.504340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.504340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.923975 (E_RNA) where: Base-Base interactions energy: -935.077 where: short stacking energy: -422.613 Base-Backbone interact. energy: -1.573 local terms energy: -437.273888 where: bonds (distance) C4'-P energy: -68.472 bonds (distance) P-C4' energy: -82.633 flat angles C4'-P-C4' energy: -89.848 flat angles P-C4'-P energy: -65.842 tors. eta vs tors. theta energy: -130.479 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -1353.549302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.549302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.858838 (E_RNA) where: Base-Base interactions energy: -934.428 where: short stacking energy: -416.947 Base-Backbone interact. energy: -1.571 local terms energy: -417.860116 where: bonds (distance) C4'-P energy: -70.341 bonds (distance) P-C4' energy: -68.544 flat angles C4'-P-C4' energy: -84.725 flat angles P-C4'-P energy: -68.503 tors. eta vs tors. theta energy: -125.747 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -1279.050457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.050457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.264428 (E_RNA) where: Base-Base interactions energy: -884.415 where: short stacking energy: -387.522 Base-Backbone interact. energy: -0.804 local terms energy: -395.045403 where: bonds (distance) C4'-P energy: -67.552 bonds (distance) P-C4' energy: -76.178 flat angles C4'-P-C4' energy: -84.697 flat angles P-C4'-P energy: -55.434 tors. eta vs tors. theta energy: -111.184 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -1221.207221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.207221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.747554 (E_RNA) where: Base-Base interactions energy: -853.938 where: short stacking energy: -370.366 Base-Backbone interact. energy: -0.884 local terms energy: -366.925304 where: bonds (distance) C4'-P energy: -67.837 bonds (distance) P-C4' energy: -67.222 flat angles C4'-P-C4' energy: -78.326 flat angles P-C4'-P energy: -58.355 tors. eta vs tors. theta energy: -95.185 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -1211.645466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.645466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.786987 (E_RNA) where: Base-Base interactions energy: -844.452 where: short stacking energy: -375.893 Base-Backbone interact. energy: -1.063 local terms energy: -367.271448 where: bonds (distance) C4'-P energy: -64.746 bonds (distance) P-C4' energy: -70.804 flat angles C4'-P-C4' energy: -76.889 flat angles P-C4'-P energy: -42.206 tors. eta vs tors. theta energy: -112.626 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -1153.299120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.299120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.398081 (E_RNA) where: Base-Base interactions energy: -799.901 where: short stacking energy: -343.566 Base-Backbone interact. energy: -2.733 local terms energy: -351.764615 where: bonds (distance) C4'-P energy: -59.628 bonds (distance) P-C4' energy: -67.792 flat angles C4'-P-C4' energy: -78.472 flat angles P-C4'-P energy: -49.641 tors. eta vs tors. theta energy: -96.232 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -1117.062622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.062622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.544800 (E_RNA) where: Base-Base interactions energy: -785.036 where: short stacking energy: -327.682 Base-Backbone interact. energy: -0.174 local terms energy: -332.335194 where: bonds (distance) C4'-P energy: -59.407 bonds (distance) P-C4' energy: -61.665 flat angles C4'-P-C4' energy: -59.524 flat angles P-C4'-P energy: -54.226 tors. eta vs tors. theta energy: -97.513 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -1090.995985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.995985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.053437 (E_RNA) where: Base-Base interactions energy: -766.397 where: short stacking energy: -326.008 Base-Backbone interact. energy: -2.055 local terms energy: -323.601141 where: bonds (distance) C4'-P energy: -57.980 bonds (distance) P-C4' energy: -59.373 flat angles C4'-P-C4' energy: -73.769 flat angles P-C4'-P energy: -48.012 tors. eta vs tors. theta energy: -84.468 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -1049.681895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.681895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.585654 (E_RNA) where: Base-Base interactions energy: -720.478 where: short stacking energy: -278.569 Base-Backbone interact. energy: -1.393 local terms energy: -328.714118 where: bonds (distance) C4'-P energy: -68.578 bonds (distance) P-C4' energy: -52.615 flat angles C4'-P-C4' energy: -85.057 flat angles P-C4'-P energy: -43.132 tors. eta vs tors. theta energy: -79.331 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -1018.556769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.556769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.650033 (E_RNA) where: Base-Base interactions energy: -727.418 where: short stacking energy: -311.793 Base-Backbone interact. energy: 3.296 local terms energy: -295.527357 where: bonds (distance) C4'-P energy: -53.038 bonds (distance) P-C4' energy: -47.195 flat angles C4'-P-C4' energy: -70.502 flat angles P-C4'-P energy: -42.675 tors. eta vs tors. theta energy: -82.117 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -1391.093568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.093568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.309124 (E_RNA) where: Base-Base interactions energy: -963.487 where: short stacking energy: -441.414 Base-Backbone interact. energy: -0.684 local terms energy: -427.138012 where: bonds (distance) C4'-P energy: -72.930 bonds (distance) P-C4' energy: -68.629 flat angles C4'-P-C4' energy: -91.235 flat angles P-C4'-P energy: -62.452 tors. eta vs tors. theta energy: -131.892 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -1367.251608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.251608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.806583 (E_RNA) where: Base-Base interactions energy: -941.347 where: short stacking energy: -408.547 Base-Backbone interact. energy: 0.340 local terms energy: -427.798847 where: bonds (distance) C4'-P energy: -80.574 bonds (distance) P-C4' energy: -82.631 flat angles C4'-P-C4' energy: -80.513 flat angles P-C4'-P energy: -60.469 tors. eta vs tors. theta energy: -123.612 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -1281.135724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.135724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.800522 (E_RNA) where: Base-Base interactions energy: -882.447 where: short stacking energy: -380.338 Base-Backbone interact. energy: -2.563 local terms energy: -396.790861 where: bonds (distance) C4'-P energy: -63.963 bonds (distance) P-C4' energy: -70.750 flat angles C4'-P-C4' energy: -89.640 flat angles P-C4'-P energy: -62.577 tors. eta vs tors. theta energy: -109.860 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -1214.887634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.887634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.202225 (E_RNA) where: Base-Base interactions energy: -844.443 where: short stacking energy: -369.756 Base-Backbone interact. energy: -1.173 local terms energy: -369.586057 where: bonds (distance) C4'-P energy: -69.412 bonds (distance) P-C4' energy: -68.354 flat angles C4'-P-C4' energy: -73.374 flat angles P-C4'-P energy: -54.886 tors. eta vs tors. theta energy: -103.561 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -1206.124344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.124344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.691117 (E_RNA) where: Base-Base interactions energy: -837.493 where: short stacking energy: -367.193 Base-Backbone interact. energy: -0.435 local terms energy: -369.763694 where: bonds (distance) C4'-P energy: -70.252 bonds (distance) P-C4' energy: -68.408 flat angles C4'-P-C4' energy: -75.859 flat angles P-C4'-P energy: -53.570 tors. eta vs tors. theta energy: -101.676 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -1130.692077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.692077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.534917 (E_RNA) where: Base-Base interactions energy: -779.833 where: short stacking energy: -326.941 Base-Backbone interact. energy: -2.534 local terms energy: -349.167693 where: bonds (distance) C4'-P energy: -71.214 bonds (distance) P-C4' energy: -67.519 flat angles C4'-P-C4' energy: -80.801 flat angles P-C4'-P energy: -53.506 tors. eta vs tors. theta energy: -76.127 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -1083.250974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.250974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.899285 (E_RNA) where: Base-Base interactions energy: -747.270 where: short stacking energy: -316.824 Base-Backbone interact. energy: -0.931 local terms energy: -336.698788 where: bonds (distance) C4'-P energy: -71.915 bonds (distance) P-C4' energy: -69.509 flat angles C4'-P-C4' energy: -72.619 flat angles P-C4'-P energy: -42.270 tors. eta vs tors. theta energy: -80.386 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -1116.778918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.778918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.279518 (E_RNA) where: Base-Base interactions energy: -752.448 where: short stacking energy: -337.167 Base-Backbone interact. energy: -0.455 local terms energy: -365.376689 where: bonds (distance) C4'-P energy: -71.161 bonds (distance) P-C4' energy: -78.960 flat angles C4'-P-C4' energy: -72.887 flat angles P-C4'-P energy: -41.873 tors. eta vs tors. theta energy: -100.495 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -1035.537968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.537968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.842816 (E_RNA) where: Base-Base interactions energy: -735.963 where: short stacking energy: -297.491 Base-Backbone interact. energy: 0.154 local terms energy: -301.034019 where: bonds (distance) C4'-P energy: -51.171 bonds (distance) P-C4' energy: -59.608 flat angles C4'-P-C4' energy: -65.123 flat angles P-C4'-P energy: -43.288 tors. eta vs tors. theta energy: -81.844 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -1028.831003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.831003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.618776 (E_RNA) where: Base-Base interactions energy: -727.233 where: short stacking energy: -286.705 Base-Backbone interact. energy: 3.909 local terms energy: -306.294058 where: bonds (distance) C4'-P energy: -55.211 bonds (distance) P-C4' energy: -60.748 flat angles C4'-P-C4' energy: -72.522 flat angles P-C4'-P energy: -43.124 tors. eta vs tors. theta energy: -74.689 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -1391.025957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.025957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.818801 (E_RNA) where: Base-Base interactions energy: -962.320 where: short stacking energy: -448.667 Base-Backbone interact. energy: -0.967 local terms energy: -428.531942 where: bonds (distance) C4'-P energy: -76.148 bonds (distance) P-C4' energy: -79.236 flat angles C4'-P-C4' energy: -88.736 flat angles P-C4'-P energy: -55.908 tors. eta vs tors. theta energy: -128.504 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -1335.439242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.439242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.906698 (E_RNA) where: Base-Base interactions energy: -933.244 where: short stacking energy: -386.762 Base-Backbone interact. energy: -1.038 local terms energy: -401.624848 where: bonds (distance) C4'-P energy: -80.528 bonds (distance) P-C4' energy: -60.037 flat angles C4'-P-C4' energy: -88.029 flat angles P-C4'-P energy: -55.294 tors. eta vs tors. theta energy: -117.737 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -1252.333219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.333219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.324014 (E_RNA) where: Base-Base interactions energy: -864.663 where: short stacking energy: -374.939 Base-Backbone interact. energy: -0.717 local terms energy: -387.943507 where: bonds (distance) C4'-P energy: -74.242 bonds (distance) P-C4' energy: -75.119 flat angles C4'-P-C4' energy: -82.350 flat angles P-C4'-P energy: -53.637 tors. eta vs tors. theta energy: -102.595 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -1215.041276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.041276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.586670 (E_RNA) where: Base-Base interactions energy: -825.007 where: short stacking energy: -359.980 Base-Backbone interact. energy: -1.150 local terms energy: -389.429820 where: bonds (distance) C4'-P energy: -66.715 bonds (distance) P-C4' energy: -83.549 flat angles C4'-P-C4' energy: -74.067 flat angles P-C4'-P energy: -62.365 tors. eta vs tors. theta energy: -102.734 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -1192.622390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.622390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.783512 (E_RNA) where: Base-Base interactions energy: -819.764 where: short stacking energy: -381.965 Base-Backbone interact. energy: 0.587 local terms energy: -373.606405 where: bonds (distance) C4'-P energy: -61.535 bonds (distance) P-C4' energy: -75.402 flat angles C4'-P-C4' energy: -76.807 flat angles P-C4'-P energy: -50.904 tors. eta vs tors. theta energy: -108.958 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -1137.930973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.930973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.650331 (E_RNA) where: Base-Base interactions energy: -796.736 where: short stacking energy: -340.316 Base-Backbone interact. energy: 9.318 local terms energy: -351.231888 where: bonds (distance) C4'-P energy: -45.645 bonds (distance) P-C4' energy: -69.821 flat angles C4'-P-C4' energy: -84.341 flat angles P-C4'-P energy: -54.326 tors. eta vs tors. theta energy: -97.099 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -1097.931952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.931952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.048432 (E_RNA) where: Base-Base interactions energy: -758.472 where: short stacking energy: -317.395 Base-Backbone interact. energy: 1.499 local terms energy: -342.075243 where: bonds (distance) C4'-P energy: -62.829 bonds (distance) P-C4' energy: -58.333 flat angles C4'-P-C4' energy: -73.904 flat angles P-C4'-P energy: -57.600 tors. eta vs tors. theta energy: -89.409 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -1030.771148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.771148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.654785 (E_RNA) where: Base-Base interactions energy: -720.681 where: short stacking energy: -307.885 Base-Backbone interact. energy: -2.085 local terms energy: -310.888648 where: bonds (distance) C4'-P energy: -56.878 bonds (distance) P-C4' energy: -56.508 flat angles C4'-P-C4' energy: -65.405 flat angles P-C4'-P energy: -52.244 tors. eta vs tors. theta energy: -79.855 Dist. restrs. and SS energy: 2.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -1065.277935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.277935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.511688 (E_RNA) where: Base-Base interactions energy: -742.343 where: short stacking energy: -317.612 Base-Backbone interact. energy: -0.938 local terms energy: -325.230463 where: bonds (distance) C4'-P energy: -52.596 bonds (distance) P-C4' energy: -61.388 flat angles C4'-P-C4' energy: -70.830 flat angles P-C4'-P energy: -46.757 tors. eta vs tors. theta energy: -93.659 Dist. restrs. and SS energy: 3.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -1034.722423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.722423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.969139 (E_RNA) where: Base-Base interactions energy: -716.670 where: short stacking energy: -292.475 Base-Backbone interact. energy: -0.628 local terms energy: -318.670738 where: bonds (distance) C4'-P energy: -70.121 bonds (distance) P-C4' energy: -64.585 flat angles C4'-P-C4' energy: -50.979 flat angles P-C4'-P energy: -48.014 tors. eta vs tors. theta energy: -84.972 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -1371.488028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.488028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.258970 (E_RNA) where: Base-Base interactions energy: -946.403 where: short stacking energy: -426.783 Base-Backbone interact. energy: -1.148 local terms energy: -424.707731 where: bonds (distance) C4'-P energy: -79.260 bonds (distance) P-C4' energy: -73.802 flat angles C4'-P-C4' energy: -87.235 flat angles P-C4'-P energy: -62.175 tors. eta vs tors. theta energy: -122.236 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -1358.809184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.809184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.467047 (E_RNA) where: Base-Base interactions energy: -942.932 where: short stacking energy: -417.794 Base-Backbone interact. energy: 0.374 local terms energy: -416.909254 where: bonds (distance) C4'-P energy: -82.697 bonds (distance) P-C4' energy: -79.763 flat angles C4'-P-C4' energy: -77.503 flat angles P-C4'-P energy: -55.220 tors. eta vs tors. theta energy: -121.726 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -1274.847699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.847699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.705479 (E_RNA) where: Base-Base interactions energy: -876.106 where: short stacking energy: -366.821 Base-Backbone interact. energy: -1.018 local terms energy: -398.581340 where: bonds (distance) C4'-P energy: -75.913 bonds (distance) P-C4' energy: -73.470 flat angles C4'-P-C4' energy: -84.724 flat angles P-C4'-P energy: -57.692 tors. eta vs tors. theta energy: -106.782 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -1215.720994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.720994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.390306 (E_RNA) where: Base-Base interactions energy: -834.776 where: short stacking energy: -369.187 Base-Backbone interact. energy: 0.282 local terms energy: -381.896131 where: bonds (distance) C4'-P energy: -57.613 bonds (distance) P-C4' energy: -78.997 flat angles C4'-P-C4' energy: -83.987 flat angles P-C4'-P energy: -55.992 tors. eta vs tors. theta energy: -105.308 Dist. restrs. and SS energy: 0.669 (S_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: 464 Temperature: 1.100000 Total energy: -1206.003133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.003133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.214994 (E_RNA) where: Base-Base interactions energy: -834.409 where: short stacking energy: -374.098 Base-Backbone interact. energy: 0.111 local terms energy: -371.917718 where: bonds (distance) C4'-P energy: -66.934 bonds (distance) P-C4' energy: -63.066 flat angles C4'-P-C4' energy: -75.556 flat angles P-C4'-P energy: -51.225 tors. eta vs tors. theta energy: -115.137 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -1116.795041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.795041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.281918 (E_RNA) where: Base-Base interactions energy: -787.051 where: short stacking energy: -333.879 Base-Backbone interact. energy: 0.207 local terms energy: -330.437222 where: bonds (distance) C4'-P energy: -63.247 bonds (distance) P-C4' energy: -49.645 flat angles C4'-P-C4' energy: -74.421 flat angles P-C4'-P energy: -50.498 tors. eta vs tors. theta energy: -92.625 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -1117.012460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.012460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.820978 (E_RNA) where: Base-Base interactions energy: -762.355 where: short stacking energy: -322.785 Base-Backbone interact. energy: -1.276 local terms energy: -354.189647 where: bonds (distance) C4'-P energy: -65.053 bonds (distance) P-C4' energy: -65.592 flat angles C4'-P-C4' energy: -73.616 flat angles P-C4'-P energy: -56.613 tors. eta vs tors. theta energy: -93.316 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -1096.986336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.986336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.609040 (E_RNA) where: Base-Base interactions energy: -764.354 where: short stacking energy: -319.422 Base-Backbone interact. energy: -0.886 local terms energy: -332.368938 where: bonds (distance) C4'-P energy: -72.243 bonds (distance) P-C4' energy: -64.956 flat angles C4'-P-C4' energy: -70.344 flat angles P-C4'-P energy: -39.622 tors. eta vs tors. theta energy: -85.204 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -1051.525386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.525386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.098472 (E_RNA) where: Base-Base interactions energy: -737.038 where: short stacking energy: -306.224 Base-Backbone interact. energy: 0.103 local terms energy: -316.163545 where: bonds (distance) C4'-P energy: -56.606 bonds (distance) P-C4' energy: -70.627 flat angles C4'-P-C4' energy: -66.208 flat angles P-C4'-P energy: -45.554 tors. eta vs tors. theta energy: -77.168 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -1029.207480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.207480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.574241 (E_RNA) where: Base-Base interactions energy: -704.538 where: short stacking energy: -279.760 Base-Backbone interact. energy: -2.337 local terms energy: -322.699163 where: bonds (distance) C4'-P energy: -65.103 bonds (distance) P-C4' energy: -70.309 flat angles C4'-P-C4' energy: -72.002 flat angles P-C4'-P energy: -48.064 tors. eta vs tors. theta energy: -67.221 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -1357.340628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.340628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.972169 (E_RNA) where: Base-Base interactions energy: -934.341 where: short stacking energy: -419.338 Base-Backbone interact. energy: -1.349 local terms energy: -422.281811 where: bonds (distance) C4'-P energy: -71.361 bonds (distance) P-C4' energy: -79.575 flat angles C4'-P-C4' energy: -88.782 flat angles P-C4'-P energy: -54.912 tors. eta vs tors. theta energy: -127.653 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -1366.895319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.895319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.585541 (E_RNA) where: Base-Base interactions energy: -951.507 where: short stacking energy: -402.151 Base-Backbone interact. energy: -2.811 local terms energy: -413.267775 where: bonds (distance) C4'-P energy: -75.732 bonds (distance) P-C4' energy: -71.011 flat angles C4'-P-C4' energy: -88.180 flat angles P-C4'-P energy: -54.690 tors. eta vs tors. theta energy: -123.655 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -1264.583900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.583900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.046591 (E_RNA) where: Base-Base interactions energy: -857.897 where: short stacking energy: -384.630 Base-Backbone interact. energy: -0.873 local terms energy: -406.276388 where: bonds (distance) C4'-P energy: -78.115 bonds (distance) P-C4' energy: -72.744 flat angles C4'-P-C4' energy: -74.475 flat angles P-C4'-P energy: -66.934 tors. eta vs tors. theta energy: -114.009 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -1221.227069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.227069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.719122 (E_RNA) where: Base-Base interactions energy: -846.758 where: short stacking energy: -365.593 Base-Backbone interact. energy: -0.649 local terms energy: -374.312025 where: bonds (distance) C4'-P energy: -64.937 bonds (distance) P-C4' energy: -74.296 flat angles C4'-P-C4' energy: -82.975 flat angles P-C4'-P energy: -45.855 tors. eta vs tors. theta energy: -106.249 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -1219.679040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.679040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.900589 (E_RNA) where: Base-Base interactions energy: -860.291 where: short stacking energy: -362.027 Base-Backbone interact. energy: -1.576 local terms energy: -359.033612 where: bonds (distance) C4'-P energy: -62.952 bonds (distance) P-C4' energy: -64.336 flat angles C4'-P-C4' energy: -77.447 flat angles P-C4'-P energy: -50.734 tors. eta vs tors. theta energy: -103.564 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -1178.645115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.645115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.510602 (E_RNA) where: Base-Base interactions energy: -806.167 where: short stacking energy: -357.051 Base-Backbone interact. energy: -0.312 local terms energy: -373.032440 where: bonds (distance) C4'-P energy: -73.425 bonds (distance) P-C4' energy: -61.513 flat angles C4'-P-C4' energy: -82.370 flat angles P-C4'-P energy: -59.174 tors. eta vs tors. theta energy: -96.551 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -1094.248966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.248966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.824353 (E_RNA) where: Base-Base interactions energy: -752.167 where: short stacking energy: -317.288 Base-Backbone interact. energy: -0.891 local terms energy: -342.766349 where: bonds (distance) C4'-P energy: -50.903 bonds (distance) P-C4' energy: -83.260 flat angles C4'-P-C4' energy: -81.628 flat angles P-C4'-P energy: -50.431 tors. eta vs tors. theta energy: -76.544 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -1097.231972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.231972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.879089 (E_RNA) where: Base-Base interactions energy: -769.117 where: short stacking energy: -304.056 Base-Backbone interact. energy: -0.635 local terms energy: -328.127275 where: bonds (distance) C4'-P energy: -55.424 bonds (distance) P-C4' energy: -65.152 flat angles C4'-P-C4' energy: -65.541 flat angles P-C4'-P energy: -57.122 tors. eta vs tors. theta energy: -84.888 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -1040.840623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.840623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.901756 (E_RNA) where: Base-Base interactions energy: -721.673 where: short stacking energy: -289.200 Base-Backbone interact. energy: -0.399 local terms energy: -319.829853 where: bonds (distance) C4'-P energy: -44.458 bonds (distance) P-C4' energy: -76.197 flat angles C4'-P-C4' energy: -69.799 flat angles P-C4'-P energy: -53.213 tors. eta vs tors. theta energy: -76.163 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -1023.808033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.808033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.872789 (E_RNA) where: Base-Base interactions energy: -730.965 where: short stacking energy: -287.786 Base-Backbone interact. energy: 0.914 local terms energy: -294.821491 where: bonds (distance) C4'-P energy: -55.844 bonds (distance) P-C4' energy: -63.504 flat angles C4'-P-C4' energy: -66.015 flat angles P-C4'-P energy: -34.419 tors. eta vs tors. theta energy: -75.039 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -1362.961735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.961735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.615025 (E_RNA) where: Base-Base interactions energy: -944.367 where: short stacking energy: -426.316 Base-Backbone interact. energy: -2.348 local terms energy: -416.899674 where: bonds (distance) C4'-P energy: -68.475 bonds (distance) P-C4' energy: -77.869 flat angles C4'-P-C4' energy: -86.929 flat angles P-C4'-P energy: -60.130 tors. eta vs tors. theta energy: -123.496 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -1381.330456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.330456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.643807 (E_RNA) where: Base-Base interactions energy: -958.458 where: short stacking energy: -431.366 Base-Backbone interact. energy: -0.305 local terms energy: -422.880070 where: bonds (distance) C4'-P energy: -72.176 bonds (distance) P-C4' energy: -80.987 flat angles C4'-P-C4' energy: -82.590 flat angles P-C4'-P energy: -56.974 tors. eta vs tors. theta energy: -130.153 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -1304.936097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.936097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.449282 (E_RNA) where: Base-Base interactions energy: -904.985 where: short stacking energy: -390.920 Base-Backbone interact. energy: -0.462 local terms energy: -401.002453 where: bonds (distance) C4'-P energy: -72.786 bonds (distance) P-C4' energy: -83.755 flat angles C4'-P-C4' energy: -74.729 flat angles P-C4'-P energy: -52.760 tors. eta vs tors. theta energy: -116.972 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -1234.646278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.646278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.401263 (E_RNA) where: Base-Base interactions energy: -849.446 where: short stacking energy: -363.597 Base-Backbone interact. energy: -0.308 local terms energy: -385.647593 where: bonds (distance) C4'-P energy: -88.755 bonds (distance) P-C4' energy: -66.978 flat angles C4'-P-C4' energy: -74.441 flat angles P-C4'-P energy: -54.804 tors. eta vs tors. theta energy: -100.670 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -1187.377438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.377438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.851536 (E_RNA) where: Base-Base interactions energy: -810.287 where: short stacking energy: -333.008 Base-Backbone interact. energy: -1.764 local terms energy: -376.800491 where: bonds (distance) C4'-P energy: -68.547 bonds (distance) P-C4' energy: -71.021 flat angles C4'-P-C4' energy: -86.814 flat angles P-C4'-P energy: -52.588 tors. eta vs tors. theta energy: -97.830 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -1174.405981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.405981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.718911 (E_RNA) where: Base-Base interactions energy: -816.036 where: short stacking energy: -359.148 Base-Backbone interact. energy: -0.083 local terms energy: -358.599954 where: bonds (distance) C4'-P energy: -57.809 bonds (distance) P-C4' energy: -72.784 flat angles C4'-P-C4' energy: -76.456 flat angles P-C4'-P energy: -49.493 tors. eta vs tors. theta energy: -102.058 Dist. restrs. and SS energy: 0.313 (S_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: 466 Temperature: 1.200000 Total energy: -1131.866655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.866655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.520002 (E_RNA) where: Base-Base interactions energy: -793.861 where: short stacking energy: -344.622 Base-Backbone interact. energy: 2.116 local terms energy: -340.775298 where: bonds (distance) C4'-P energy: -59.706 bonds (distance) P-C4' energy: -78.039 flat angles C4'-P-C4' energy: -66.360 flat angles P-C4'-P energy: -45.964 tors. eta vs tors. theta energy: -90.707 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -1055.708504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.708504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.408858 (E_RNA) where: Base-Base interactions energy: -740.663 where: short stacking energy: -309.445 Base-Backbone interact. energy: -0.865 local terms energy: -314.880715 where: bonds (distance) C4'-P energy: -61.214 bonds (distance) P-C4' energy: -59.667 flat angles C4'-P-C4' energy: -72.905 flat angles P-C4'-P energy: -40.664 tors. eta vs tors. theta energy: -80.430 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -1030.463808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.463808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.172400 (E_RNA) where: Base-Base interactions energy: -707.699 where: short stacking energy: -303.157 Base-Backbone interact. energy: -0.403 local terms energy: -324.069867 where: bonds (distance) C4'-P energy: -51.547 bonds (distance) P-C4' energy: -67.588 flat angles C4'-P-C4' energy: -66.428 flat angles P-C4'-P energy: -55.340 tors. eta vs tors. theta energy: -83.167 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -1012.751698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.751698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.600134 (E_RNA) where: Base-Base interactions energy: -711.542 where: short stacking energy: -296.358 Base-Backbone interact. energy: -0.069 local terms energy: -301.989264 where: bonds (distance) C4'-P energy: -52.637 bonds (distance) P-C4' energy: -59.757 flat angles C4'-P-C4' energy: -62.619 flat angles P-C4'-P energy: -46.579 tors. eta vs tors. theta energy: -80.397 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -1347.768566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.768566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.380014 (E_RNA) where: Base-Base interactions energy: -928.599 where: short stacking energy: -405.032 Base-Backbone interact. energy: -0.722 local terms energy: -419.058482 where: bonds (distance) C4'-P energy: -69.863 bonds (distance) P-C4' energy: -78.188 flat angles C4'-P-C4' energy: -93.938 flat angles P-C4'-P energy: -55.157 tors. eta vs tors. theta energy: -121.912 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -1352.695392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.695392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.075826 (E_RNA) where: Base-Base interactions energy: -935.069 where: short stacking energy: -413.819 Base-Backbone interact. energy: -0.547 local terms energy: -417.460013 where: bonds (distance) C4'-P energy: -70.335 bonds (distance) P-C4' energy: -73.155 flat angles C4'-P-C4' energy: -88.938 flat angles P-C4'-P energy: -56.870 tors. eta vs tors. theta energy: -128.161 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -1280.195639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.195639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.857506 (E_RNA) where: Base-Base interactions energy: -897.356 where: short stacking energy: -377.467 Base-Backbone interact. energy: 1.129 local terms energy: -384.631189 where: bonds (distance) C4'-P energy: -64.317 bonds (distance) P-C4' energy: -73.041 flat angles C4'-P-C4' energy: -86.420 flat angles P-C4'-P energy: -51.360 tors. eta vs tors. theta energy: -109.493 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -1224.357075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.357075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.622209 (E_RNA) where: Base-Base interactions energy: -839.520 where: short stacking energy: -386.782 Base-Backbone interact. energy: -0.271 local terms energy: -384.831648 where: bonds (distance) C4'-P energy: -63.554 bonds (distance) P-C4' energy: -74.084 flat angles C4'-P-C4' energy: -78.258 flat angles P-C4'-P energy: -62.351 tors. eta vs tors. theta energy: -106.585 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -1163.822540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.822540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.370354 (E_RNA) where: Base-Base interactions energy: -805.200 where: short stacking energy: -329.676 Base-Backbone interact. energy: -1.070 local terms energy: -358.100853 where: bonds (distance) C4'-P energy: -55.489 bonds (distance) P-C4' energy: -72.941 flat angles C4'-P-C4' energy: -82.467 flat angles P-C4'-P energy: -52.428 tors. eta vs tors. theta energy: -94.775 Dist. restrs. and SS energy: 0.548 (S_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: 467 Temperature: 1.150000 Total energy: -1169.421763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.421763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.703633 (E_RNA) where: Base-Base interactions energy: -800.098 where: short stacking energy: -341.982 Base-Backbone interact. energy: 0.198 local terms energy: -370.804288 where: bonds (distance) C4'-P energy: -60.776 bonds (distance) P-C4' energy: -66.821 flat angles C4'-P-C4' energy: -84.704 flat angles P-C4'-P energy: -53.310 tors. eta vs tors. theta energy: -105.194 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -1108.836983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.836983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.467278 (E_RNA) where: Base-Base interactions energy: -766.989 where: short stacking energy: -314.850 Base-Backbone interact. energy: 2.913 local terms energy: -345.392155 where: bonds (distance) C4'-P energy: -67.896 bonds (distance) P-C4' energy: -70.359 flat angles C4'-P-C4' energy: -72.157 flat angles P-C4'-P energy: -50.150 tors. eta vs tors. theta energy: -84.829 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -1083.360166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.360166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.179001 (E_RNA) where: Base-Base interactions energy: -760.778 where: short stacking energy: -320.059 Base-Backbone interact. energy: -2.804 local terms energy: -320.597620 where: bonds (distance) C4'-P energy: -56.534 bonds (distance) P-C4' energy: -71.007 flat angles C4'-P-C4' energy: -70.048 flat angles P-C4'-P energy: -41.558 tors. eta vs tors. theta energy: -81.451 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -1031.718768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.718768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.251893 (E_RNA) where: Base-Base interactions energy: -728.126 where: short stacking energy: -298.474 Base-Backbone interact. energy: 0.697 local terms energy: -304.822543 where: bonds (distance) C4'-P energy: -45.204 bonds (distance) P-C4' energy: -67.673 flat angles C4'-P-C4' energy: -73.981 flat angles P-C4'-P energy: -40.114 tors. eta vs tors. theta energy: -77.850 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -1027.838224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.838224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.900360 (E_RNA) where: Base-Base interactions energy: -713.270 where: short stacking energy: -296.455 Base-Backbone interact. energy: -0.951 local terms energy: -314.678767 where: bonds (distance) C4'-P energy: -58.006 bonds (distance) P-C4' energy: -65.421 flat angles C4'-P-C4' energy: -67.853 flat angles P-C4'-P energy: -44.573 tors. eta vs tors. theta energy: -78.825 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -1398.634618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.634618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.203971 (E_RNA) where: Base-Base interactions energy: -960.125 where: short stacking energy: -440.087 Base-Backbone interact. energy: -0.720 local terms energy: -438.359696 where: bonds (distance) C4'-P energy: -68.785 bonds (distance) P-C4' energy: -76.428 flat angles C4'-P-C4' energy: -84.851 flat angles P-C4'-P energy: -69.229 tors. eta vs tors. theta energy: -139.067 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -1317.517532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.517532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.011215 (E_RNA) where: Base-Base interactions energy: -902.210 where: short stacking energy: -387.136 Base-Backbone interact. energy: 0.529 local terms energy: -416.329987 where: bonds (distance) C4'-P energy: -78.796 bonds (distance) P-C4' energy: -71.917 flat angles C4'-P-C4' energy: -90.175 flat angles P-C4'-P energy: -57.067 tors. eta vs tors. theta energy: -118.375 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -1296.501970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.501970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.543657 (E_RNA) where: Base-Base interactions energy: -875.186 where: short stacking energy: -398.175 Base-Backbone interact. energy: 2.236 local terms energy: -424.593993 where: bonds (distance) C4'-P energy: -72.973 bonds (distance) P-C4' energy: -83.467 flat angles C4'-P-C4' energy: -87.721 flat angles P-C4'-P energy: -64.693 tors. eta vs tors. theta energy: -115.740 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -1227.784803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.784803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.341716 (E_RNA) where: Base-Base interactions energy: -848.816 where: short stacking energy: -375.094 Base-Backbone interact. energy: 0.068 local terms energy: -379.593434 where: bonds (distance) C4'-P energy: -75.643 bonds (distance) P-C4' energy: -68.695 flat angles C4'-P-C4' energy: -75.089 flat angles P-C4'-P energy: -56.307 tors. eta vs tors. theta energy: -103.859 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -1176.776025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.776025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.890611 (E_RNA) where: Base-Base interactions energy: -828.148 where: short stacking energy: -354.987 Base-Backbone interact. energy: -0.840 local terms energy: -348.902448 where: bonds (distance) C4'-P energy: -68.596 bonds (distance) P-C4' energy: -56.600 flat angles C4'-P-C4' energy: -71.395 flat angles P-C4'-P energy: -56.394 tors. eta vs tors. theta energy: -95.918 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -1156.494959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.494959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.445253 (E_RNA) where: Base-Base interactions energy: -796.408 where: short stacking energy: -358.442 Base-Backbone interact. energy: -2.767 local terms energy: -358.269842 where: bonds (distance) C4'-P energy: -53.697 bonds (distance) P-C4' energy: -75.053 flat angles C4'-P-C4' energy: -78.772 flat angles P-C4'-P energy: -56.159 tors. eta vs tors. theta energy: -94.590 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -1119.240895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.240895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.791228 (E_RNA) where: Base-Base interactions energy: -767.940 where: short stacking energy: -322.984 Base-Backbone interact. energy: -1.959 local terms energy: -349.891868 where: bonds (distance) C4'-P energy: -66.710 bonds (distance) P-C4' energy: -61.075 flat angles C4'-P-C4' energy: -76.554 flat angles P-C4'-P energy: -52.967 tors. eta vs tors. theta energy: -92.586 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -1113.910903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.910903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.691502 (E_RNA) where: Base-Base interactions energy: -755.775 where: short stacking energy: -304.368 Base-Backbone interact. energy: -1.145 local terms energy: -357.771753 where: bonds (distance) C4'-P energy: -62.468 bonds (distance) P-C4' energy: -66.586 flat angles C4'-P-C4' energy: -84.689 flat angles P-C4'-P energy: -53.412 tors. eta vs tors. theta energy: -90.618 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -1064.750761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.750761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.550429 (E_RNA) where: Base-Base interactions energy: -735.336 where: short stacking energy: -297.107 Base-Backbone interact. energy: -2.017 local terms energy: -328.197064 where: bonds (distance) C4'-P energy: -52.625 bonds (distance) P-C4' energy: -67.380 flat angles C4'-P-C4' energy: -74.718 flat angles P-C4'-P energy: -58.262 tors. eta vs tors. theta energy: -75.213 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -1027.911594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.911594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.037278 (E_RNA) where: Base-Base interactions energy: -724.376 where: short stacking energy: -293.108 Base-Backbone interact. energy: 1.890 local terms energy: -306.551653 where: bonds (distance) C4'-P energy: -56.150 bonds (distance) P-C4' energy: -60.985 flat angles C4'-P-C4' energy: -66.491 flat angles P-C4'-P energy: -43.783 tors. eta vs tors. theta energy: -79.143 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -1392.374650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.374650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.844504 (E_RNA) where: Base-Base interactions energy: -968.714 where: short stacking energy: -419.688 Base-Backbone interact. energy: -1.488 local terms energy: -423.642438 where: bonds (distance) C4'-P energy: -65.929 bonds (distance) P-C4' energy: -78.437 flat angles C4'-P-C4' energy: -87.320 flat angles P-C4'-P energy: -65.184 tors. eta vs tors. theta energy: -126.772 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -1313.476783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.476783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.177962 (E_RNA) where: Base-Base interactions energy: -907.687 where: short stacking energy: -392.107 Base-Backbone interact. energy: 0.072 local terms energy: -406.562872 where: bonds (distance) C4'-P energy: -65.810 bonds (distance) P-C4' energy: -72.752 flat angles C4'-P-C4' energy: -94.080 flat angles P-C4'-P energy: -63.849 tors. eta vs tors. theta energy: -110.073 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -1276.350761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.350761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.231630 (E_RNA) where: Base-Base interactions energy: -879.923 where: short stacking energy: -392.464 Base-Backbone interact. energy: -0.669 local terms energy: -396.639310 where: bonds (distance) C4'-P energy: -63.783 bonds (distance) P-C4' energy: -79.063 flat angles C4'-P-C4' energy: -82.949 flat angles P-C4'-P energy: -57.160 tors. eta vs tors. theta energy: -113.685 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -1236.292218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.292218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.812176 (E_RNA) where: Base-Base interactions energy: -854.890 where: short stacking energy: -389.449 Base-Backbone interact. energy: 1.634 local terms energy: -383.555893 where: bonds (distance) C4'-P energy: -59.973 bonds (distance) P-C4' energy: -71.510 flat angles C4'-P-C4' energy: -84.510 flat angles P-C4'-P energy: -60.875 tors. eta vs tors. theta energy: -106.689 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -1166.201821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.201821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.501639 (E_RNA) where: Base-Base interactions energy: -802.925 where: short stacking energy: -343.675 Base-Backbone interact. energy: -1.281 local terms energy: -362.295753 where: bonds (distance) C4'-P energy: -65.897 bonds (distance) P-C4' energy: -70.693 flat angles C4'-P-C4' energy: -77.889 flat angles P-C4'-P energy: -53.971 tors. eta vs tors. theta energy: -93.846 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -1177.630657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.630657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.148611 (E_RNA) where: Base-Base interactions energy: -804.358 where: short stacking energy: -341.316 Base-Backbone interact. energy: -1.675 local terms energy: -372.116164 where: bonds (distance) C4'-P energy: -61.096 bonds (distance) P-C4' energy: -76.154 flat angles C4'-P-C4' energy: -78.226 flat angles P-C4'-P energy: -52.660 tors. eta vs tors. theta energy: -103.981 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -1107.829084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.829084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.367810 (E_RNA) where: Base-Base interactions energy: -776.739 where: short stacking energy: -312.348 Base-Backbone interact. energy: 1.885 local terms energy: -333.513825 where: bonds (distance) C4'-P energy: -58.337 bonds (distance) P-C4' energy: -61.791 flat angles C4'-P-C4' energy: -68.633 flat angles P-C4'-P energy: -54.763 tors. eta vs tors. theta energy: -89.990 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -1086.580795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.580795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.549749 (E_RNA) where: Base-Base interactions energy: -745.763 where: short stacking energy: -319.370 Base-Backbone interact. energy: -2.794 local terms energy: -338.992283 where: bonds (distance) C4'-P energy: -55.828 bonds (distance) P-C4' energy: -63.569 flat angles C4'-P-C4' energy: -72.716 flat angles P-C4'-P energy: -52.578 tors. eta vs tors. theta energy: -94.301 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -1051.574744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.574744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.046350 (E_RNA) where: Base-Base interactions energy: -738.768 where: short stacking energy: -298.105 Base-Backbone interact. energy: 1.008 local terms energy: -315.286339 where: bonds (distance) C4'-P energy: -63.132 bonds (distance) P-C4' energy: -73.735 flat angles C4'-P-C4' energy: -69.050 flat angles P-C4'-P energy: -41.508 tors. eta vs tors. theta energy: -67.861 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -1031.678758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.678758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.064191 (E_RNA) where: Base-Base interactions energy: -732.243 where: short stacking energy: -298.562 Base-Backbone interact. energy: -0.939 local terms energy: -299.882388 where: bonds (distance) C4'-P energy: -67.798 bonds (distance) P-C4' energy: -67.759 flat angles C4'-P-C4' energy: -49.873 flat angles P-C4'-P energy: -37.383 tors. eta vs tors. theta energy: -77.069 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -1382.353007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.353007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.977296 (E_RNA) where: Base-Base interactions energy: -943.914 where: short stacking energy: -418.121 Base-Backbone interact. energy: -1.809 local terms energy: -437.254222 where: bonds (distance) C4'-P energy: -80.564 bonds (distance) P-C4' energy: -81.088 flat angles C4'-P-C4' energy: -84.363 flat angles P-C4'-P energy: -65.327 tors. eta vs tors. theta energy: -125.912 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -1344.386182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.386182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.764272 (E_RNA) where: Base-Base interactions energy: -913.345 where: short stacking energy: -409.525 Base-Backbone interact. energy: -1.285 local terms energy: -430.134051 where: bonds (distance) C4'-P energy: -81.092 bonds (distance) P-C4' energy: -76.193 flat angles C4'-P-C4' energy: -84.833 flat angles P-C4'-P energy: -60.781 tors. eta vs tors. theta energy: -127.235 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -1328.081127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.081127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.457135 (E_RNA) where: Base-Base interactions energy: -913.109 where: short stacking energy: -390.445 Base-Backbone interact. energy: -1.722 local terms energy: -413.626647 where: bonds (distance) C4'-P energy: -79.334 bonds (distance) P-C4' energy: -76.137 flat angles C4'-P-C4' energy: -84.850 flat angles P-C4'-P energy: -55.317 tors. eta vs tors. theta energy: -117.989 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -1257.739605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.739605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.743247 (E_RNA) where: Base-Base interactions energy: -853.706 where: short stacking energy: -369.048 Base-Backbone interact. energy: -2.554 local terms energy: -403.483646 where: bonds (distance) C4'-P energy: -68.623 bonds (distance) P-C4' energy: -76.915 flat angles C4'-P-C4' energy: -81.696 flat angles P-C4'-P energy: -64.310 tors. eta vs tors. theta energy: -111.939 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -1171.648677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.648677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.264734 (E_RNA) where: Base-Base interactions energy: -813.441 where: short stacking energy: -347.060 Base-Backbone interact. energy: -0.400 local terms energy: -358.423442 where: bonds (distance) C4'-P energy: -59.607 bonds (distance) P-C4' energy: -64.789 flat angles C4'-P-C4' energy: -81.527 flat angles P-C4'-P energy: -58.278 tors. eta vs tors. theta energy: -94.223 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -1156.019291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.019291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.416900 (E_RNA) where: Base-Base interactions energy: -794.107 where: short stacking energy: -325.278 Base-Backbone interact. energy: -1.691 local terms energy: -360.618996 where: bonds (distance) C4'-P energy: -68.315 bonds (distance) P-C4' energy: -65.808 flat angles C4'-P-C4' energy: -80.789 flat angles P-C4'-P energy: -57.942 tors. eta vs tors. theta energy: -87.765 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -1097.789307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.789307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.530712 (E_RNA) where: Base-Base interactions energy: -767.134 where: short stacking energy: -309.790 Base-Backbone interact. energy: -0.569 local terms energy: -330.828435 where: bonds (distance) C4'-P energy: -60.691 bonds (distance) P-C4' energy: -64.319 flat angles C4'-P-C4' energy: -76.516 flat angles P-C4'-P energy: -44.116 tors. eta vs tors. theta energy: -85.186 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -1072.240852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.240852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.723942 (E_RNA) where: Base-Base interactions energy: -736.843 where: short stacking energy: -310.625 Base-Backbone interact. energy: -1.716 local terms energy: -334.164216 where: bonds (distance) C4'-P energy: -69.539 bonds (distance) P-C4' energy: -59.961 flat angles C4'-P-C4' energy: -69.842 flat angles P-C4'-P energy: -44.699 tors. eta vs tors. theta energy: -90.123 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -1058.680050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.680050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.512565 (E_RNA) where: Base-Base interactions energy: -741.755 where: short stacking energy: -309.789 Base-Backbone interact. energy: 2.524 local terms energy: -320.281258 where: bonds (distance) C4'-P energy: -74.105 bonds (distance) P-C4' energy: -47.854 flat angles C4'-P-C4' energy: -77.626 flat angles P-C4'-P energy: -40.163 tors. eta vs tors. theta energy: -80.534 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -1016.034479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.034479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.859137 (E_RNA) where: Base-Base interactions energy: -705.843 where: short stacking energy: -291.846 Base-Backbone interact. energy: -0.983 local terms energy: -310.033416 where: bonds (distance) C4'-P energy: -57.640 bonds (distance) P-C4' energy: -71.934 flat angles C4'-P-C4' energy: -60.200 flat angles P-C4'-P energy: -47.569 tors. eta vs tors. theta energy: -72.690 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -1383.747569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.747569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.154905 (E_RNA) where: Base-Base interactions energy: -961.534 where: short stacking energy: -428.296 Base-Backbone interact. energy: -0.277 local terms energy: -423.344090 where: bonds (distance) C4'-P energy: -77.301 bonds (distance) P-C4' energy: -75.260 flat angles C4'-P-C4' energy: -89.871 flat angles P-C4'-P energy: -49.622 tors. eta vs tors. theta energy: -131.290 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -1327.035222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.035222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.925897 (E_RNA) where: Base-Base interactions energy: -909.331 where: short stacking energy: -399.817 Base-Backbone interact. energy: -0.937 local terms energy: -417.658055 where: bonds (distance) C4'-P energy: -75.996 bonds (distance) P-C4' energy: -77.010 flat angles C4'-P-C4' energy: -81.652 flat angles P-C4'-P energy: -60.526 tors. eta vs tors. theta energy: -122.475 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -1305.157502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.157502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.747876 (E_RNA) where: Base-Base interactions energy: -900.038 where: short stacking energy: -389.182 Base-Backbone interact. energy: -1.093 local terms energy: -404.617242 where: bonds (distance) C4'-P energy: -68.962 bonds (distance) P-C4' energy: -69.236 flat angles C4'-P-C4' energy: -87.304 flat angles P-C4'-P energy: -66.154 tors. eta vs tors. theta energy: -112.960 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -1245.395896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.395896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.791492 (E_RNA) where: Base-Base interactions energy: -848.169 where: short stacking energy: -359.903 Base-Backbone interact. energy: -0.787 local terms energy: -397.835870 where: bonds (distance) C4'-P energy: -67.960 bonds (distance) P-C4' energy: -69.950 flat angles C4'-P-C4' energy: -84.140 flat angles P-C4'-P energy: -65.512 tors. eta vs tors. theta energy: -110.273 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -1155.850969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.850969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.991742 (E_RNA) where: Base-Base interactions energy: -796.160 where: short stacking energy: -359.047 Base-Backbone interact. energy: -0.605 local terms energy: -360.226191 where: bonds (distance) C4'-P energy: -64.965 bonds (distance) P-C4' energy: -68.760 flat angles C4'-P-C4' energy: -75.725 flat angles P-C4'-P energy: -48.516 tors. eta vs tors. theta energy: -102.260 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -1147.862129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.862129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.309805 (E_RNA) where: Base-Base interactions energy: -791.083 where: short stacking energy: -320.609 Base-Backbone interact. energy: -0.074 local terms energy: -357.152436 where: bonds (distance) C4'-P energy: -65.761 bonds (distance) P-C4' energy: -68.895 flat angles C4'-P-C4' energy: -83.075 flat angles P-C4'-P energy: -50.492 tors. eta vs tors. theta energy: -88.928 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -1122.137488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.137488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.295581 (E_RNA) where: Base-Base interactions energy: -783.966 where: short stacking energy: -329.581 Base-Backbone interact. energy: -1.252 local terms energy: -338.077158 where: bonds (distance) C4'-P energy: -55.647 bonds (distance) P-C4' energy: -71.389 flat angles C4'-P-C4' energy: -72.475 flat angles P-C4'-P energy: -49.079 tors. eta vs tors. theta energy: -89.488 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -1116.702707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.702707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.132281 (E_RNA) where: Base-Base interactions energy: -769.440 where: short stacking energy: -329.727 Base-Backbone interact. energy: -1.010 local terms energy: -347.682364 where: bonds (distance) C4'-P energy: -60.500 bonds (distance) P-C4' energy: -64.399 flat angles C4'-P-C4' energy: -69.325 flat angles P-C4'-P energy: -50.923 tors. eta vs tors. theta energy: -102.535 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -1031.563978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.563978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.491973 (E_RNA) where: Base-Base interactions energy: -725.238 where: short stacking energy: -294.511 Base-Backbone interact. energy: 4.865 local terms energy: -312.118830 where: bonds (distance) C4'-P energy: -54.604 bonds (distance) P-C4' energy: -50.096 flat angles C4'-P-C4' energy: -74.246 flat angles P-C4'-P energy: -45.310 tors. eta vs tors. theta energy: -87.863 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -1020.460783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.460783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.538035 (E_RNA) where: Base-Base interactions energy: -715.475 where: short stacking energy: -300.106 Base-Backbone interact. energy: -0.730 local terms energy: -305.333434 where: bonds (distance) C4'-P energy: -74.820 bonds (distance) P-C4' energy: -67.396 flat angles C4'-P-C4' energy: -57.808 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -78.077 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -1380.876401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.876401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.529699 (E_RNA) where: Base-Base interactions energy: -948.716 where: short stacking energy: -429.684 Base-Backbone interact. energy: -1.626 local terms energy: -431.187657 where: bonds (distance) C4'-P energy: -76.015 bonds (distance) P-C4' energy: -71.039 flat angles C4'-P-C4' energy: -94.889 flat angles P-C4'-P energy: -62.912 tors. eta vs tors. theta energy: -126.333 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -1325.604995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.604995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.435087 (E_RNA) where: Base-Base interactions energy: -917.900 where: short stacking energy: -424.949 Base-Backbone interact. energy: -0.538 local terms energy: -407.996932 where: bonds (distance) C4'-P energy: -60.264 bonds (distance) P-C4' energy: -68.994 flat angles C4'-P-C4' energy: -91.564 flat angles P-C4'-P energy: -62.148 tors. eta vs tors. theta energy: -125.028 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -1297.848118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.848118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.781960 (E_RNA) where: Base-Base interactions energy: -897.711 where: short stacking energy: -406.179 Base-Backbone interact. energy: 0.242 local terms energy: -401.313105 where: bonds (distance) C4'-P energy: -75.148 bonds (distance) P-C4' energy: -69.435 flat angles C4'-P-C4' energy: -77.427 flat angles P-C4'-P energy: -58.146 tors. eta vs tors. theta energy: -121.157 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -1243.493705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.493705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.445897 (E_RNA) where: Base-Base interactions energy: -864.684 where: short stacking energy: -371.038 Base-Backbone interact. energy: -0.386 local terms energy: -380.376359 where: bonds (distance) C4'-P energy: -66.958 bonds (distance) P-C4' energy: -70.351 flat angles C4'-P-C4' energy: -85.321 flat angles P-C4'-P energy: -44.115 tors. eta vs tors. theta energy: -113.633 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -1199.971956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.971956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.744376 (E_RNA) where: Base-Base interactions energy: -818.341 where: short stacking energy: -357.328 Base-Backbone interact. energy: -0.981 local terms energy: -381.421887 where: bonds (distance) C4'-P energy: -63.162 bonds (distance) P-C4' energy: -72.340 flat angles C4'-P-C4' energy: -90.262 flat angles P-C4'-P energy: -50.418 tors. eta vs tors. theta energy: -105.239 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -1170.540923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.540923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.916566 (E_RNA) where: Base-Base interactions energy: -799.259 where: short stacking energy: -336.696 Base-Backbone interact. energy: 1.748 local terms energy: -373.405418 where: bonds (distance) C4'-P energy: -67.389 bonds (distance) P-C4' energy: -75.541 flat angles C4'-P-C4' energy: -81.548 flat angles P-C4'-P energy: -55.416 tors. eta vs tors. theta energy: -93.511 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -1124.435089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.435089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.899602 (E_RNA) where: Base-Base interactions energy: -789.214 where: short stacking energy: -326.271 Base-Backbone interact. energy: 3.702 local terms energy: -340.387601 where: bonds (distance) C4'-P energy: -61.673 bonds (distance) P-C4' energy: -55.206 flat angles C4'-P-C4' energy: -84.233 flat angles P-C4'-P energy: -45.339 tors. eta vs tors. theta energy: -93.937 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -1084.260541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.260541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.225630 (E_RNA) where: Base-Base interactions energy: -749.915 where: short stacking energy: -314.477 Base-Backbone interact. energy: 3.468 local terms energy: -338.778141 where: bonds (distance) C4'-P energy: -68.024 bonds (distance) P-C4' energy: -63.442 flat angles C4'-P-C4' energy: -70.281 flat angles P-C4'-P energy: -50.187 tors. eta vs tors. theta energy: -86.844 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -1030.250875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.250875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.473901 (E_RNA) where: Base-Base interactions energy: -732.211 where: short stacking energy: -295.735 Base-Backbone interact. energy: 3.121 local terms energy: -302.383636 where: bonds (distance) C4'-P energy: -56.234 bonds (distance) P-C4' energy: -62.714 flat angles C4'-P-C4' energy: -77.259 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -83.044 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -1027.214533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.214533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.428962 (E_RNA) where: Base-Base interactions energy: -720.927 where: short stacking energy: -299.007 Base-Backbone interact. energy: -0.960 local terms energy: -306.541768 where: bonds (distance) C4'-P energy: -49.972 bonds (distance) P-C4' energy: -51.816 flat angles C4'-P-C4' energy: -65.830 flat angles P-C4'-P energy: -56.191 tors. eta vs tors. theta energy: -82.734 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -1344.130710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.130710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.788010 (E_RNA) where: Base-Base interactions energy: -930.067 where: short stacking energy: -414.816 Base-Backbone interact. energy: -1.208 local terms energy: -413.513027 where: bonds (distance) C4'-P energy: -74.354 bonds (distance) P-C4' energy: -72.528 flat angles C4'-P-C4' energy: -88.619 flat angles P-C4'-P energy: -57.689 tors. eta vs tors. theta energy: -120.323 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -1354.634577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.634577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.349224 (E_RNA) where: Base-Base interactions energy: -915.937 where: short stacking energy: -415.687 Base-Backbone interact. energy: -0.532 local terms energy: -438.879468 where: bonds (distance) C4'-P energy: -80.603 bonds (distance) P-C4' energy: -81.589 flat angles C4'-P-C4' energy: -86.873 flat angles P-C4'-P energy: -60.421 tors. eta vs tors. theta energy: -129.394 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -1297.230743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.230743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.031992 (E_RNA) where: Base-Base interactions energy: -899.774 where: short stacking energy: -406.430 Base-Backbone interact. energy: 0.660 local terms energy: -398.917877 where: bonds (distance) C4'-P energy: -70.137 bonds (distance) P-C4' energy: -84.701 flat angles C4'-P-C4' energy: -75.345 flat angles P-C4'-P energy: -53.510 tors. eta vs tors. theta energy: -115.225 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -1278.941797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.941797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.042723 (E_RNA) where: Base-Base interactions energy: -891.218 where: short stacking energy: -392.693 Base-Backbone interact. energy: 0.218 local terms energy: -389.042508 where: bonds (distance) C4'-P energy: -55.173 bonds (distance) P-C4' energy: -79.622 flat angles C4'-P-C4' energy: -84.174 flat angles P-C4'-P energy: -49.818 tors. eta vs tors. theta energy: -120.256 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -1184.913753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.913753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.585128 (E_RNA) where: Base-Base interactions energy: -832.709 where: short stacking energy: -348.268 Base-Backbone interact. energy: -0.252 local terms energy: -352.624082 where: bonds (distance) C4'-P energy: -63.791 bonds (distance) P-C4' energy: -67.078 flat angles C4'-P-C4' energy: -79.684 flat angles P-C4'-P energy: -54.396 tors. eta vs tors. theta energy: -87.674 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -1147.122077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.122077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.719497 (E_RNA) where: Base-Base interactions energy: -782.128 where: short stacking energy: -331.790 Base-Backbone interact. energy: -1.151 local terms energy: -365.440136 where: bonds (distance) C4'-P energy: -71.334 bonds (distance) P-C4' energy: -61.344 flat angles C4'-P-C4' energy: -76.772 flat angles P-C4'-P energy: -58.322 tors. eta vs tors. theta energy: -97.668 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -1112.952116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.952116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.730972 (E_RNA) where: Base-Base interactions energy: -773.059 where: short stacking energy: -323.617 Base-Backbone interact. energy: -1.055 local terms energy: -339.616920 where: bonds (distance) C4'-P energy: -58.240 bonds (distance) P-C4' energy: -61.216 flat angles C4'-P-C4' energy: -79.491 flat angles P-C4'-P energy: -53.124 tors. eta vs tors. theta energy: -87.546 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -1061.473866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.473866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.326620 (E_RNA) where: Base-Base interactions energy: -738.495 where: short stacking energy: -312.672 Base-Backbone interact. energy: -0.533 local terms energy: -323.299072 where: bonds (distance) C4'-P energy: -55.687 bonds (distance) P-C4' energy: -70.120 flat angles C4'-P-C4' energy: -61.921 flat angles P-C4'-P energy: -47.133 tors. eta vs tors. theta energy: -88.438 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -1050.357532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.357532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.843210 (E_RNA) where: Base-Base interactions energy: -721.299 where: short stacking energy: -288.165 Base-Backbone interact. energy: -0.469 local terms energy: -330.075215 where: bonds (distance) C4'-P energy: -59.389 bonds (distance) P-C4' energy: -64.359 flat angles C4'-P-C4' energy: -76.771 flat angles P-C4'-P energy: -41.707 tors. eta vs tors. theta energy: -87.849 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -1028.953383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.953383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.041551 (E_RNA) where: Base-Base interactions energy: -710.423 where: short stacking energy: -300.797 Base-Backbone interact. energy: -3.391 local terms energy: -316.227882 where: bonds (distance) C4'-P energy: -63.142 bonds (distance) P-C4' energy: -62.557 flat angles C4'-P-C4' energy: -72.272 flat angles P-C4'-P energy: -42.567 tors. eta vs tors. theta energy: -75.689 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -1355.288309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.288309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.297512 (E_RNA) where: Base-Base interactions energy: -931.618 where: short stacking energy: -412.705 Base-Backbone interact. energy: -0.259 local terms energy: -424.419902 where: bonds (distance) C4'-P energy: -71.732 bonds (distance) P-C4' energy: -79.800 flat angles C4'-P-C4' energy: -89.523 flat angles P-C4'-P energy: -61.146 tors. eta vs tors. theta energy: -122.218 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -1335.597214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.597214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.346386 (E_RNA) where: Base-Base interactions energy: -924.418 where: short stacking energy: -411.786 Base-Backbone interact. energy: -0.390 local terms energy: -411.539087 where: bonds (distance) C4'-P energy: -68.920 bonds (distance) P-C4' energy: -73.034 flat angles C4'-P-C4' energy: -88.950 flat angles P-C4'-P energy: -58.542 tors. eta vs tors. theta energy: -122.092 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -1292.098376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.098376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.614633 (E_RNA) where: Base-Base interactions energy: -896.213 where: short stacking energy: -398.365 Base-Backbone interact. energy: 2.650 local terms energy: -399.051729 where: bonds (distance) C4'-P energy: -69.248 bonds (distance) P-C4' energy: -62.625 flat angles C4'-P-C4' energy: -84.497 flat angles P-C4'-P energy: -67.196 tors. eta vs tors. theta energy: -115.486 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -1243.644566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.644566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.632260 (E_RNA) where: Base-Base interactions energy: -845.738 where: short stacking energy: -378.931 Base-Backbone interact. energy: -0.469 local terms energy: -399.425260 where: bonds (distance) C4'-P energy: -68.565 bonds (distance) P-C4' energy: -73.913 flat angles C4'-P-C4' energy: -83.811 flat angles P-C4'-P energy: -58.076 tors. eta vs tors. theta energy: -115.061 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -1192.956399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.956399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.036056 (E_RNA) where: Base-Base interactions energy: -820.001 where: short stacking energy: -366.704 Base-Backbone interact. energy: -0.263 local terms energy: -373.771458 where: bonds (distance) C4'-P energy: -64.479 bonds (distance) P-C4' energy: -66.482 flat angles C4'-P-C4' energy: -85.570 flat angles P-C4'-P energy: -56.126 tors. eta vs tors. theta energy: -101.115 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -1170.684279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.684279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.006257 (E_RNA) where: Base-Base interactions energy: -812.164 where: short stacking energy: -351.515 Base-Backbone interact. energy: -0.635 local terms energy: -358.206685 where: bonds (distance) C4'-P energy: -57.236 bonds (distance) P-C4' energy: -67.231 flat angles C4'-P-C4' energy: -82.835 flat angles P-C4'-P energy: -50.799 tors. eta vs tors. theta energy: -100.106 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -1118.084036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.084036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.897261 (E_RNA) where: Base-Base interactions energy: -778.706 where: short stacking energy: -324.627 Base-Backbone interact. energy: -1.514 local terms energy: -338.677464 where: bonds (distance) C4'-P energy: -54.432 bonds (distance) P-C4' energy: -72.453 flat angles C4'-P-C4' energy: -73.932 flat angles P-C4'-P energy: -45.926 tors. eta vs tors. theta energy: -91.934 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -1065.285778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.285778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.997709 (E_RNA) where: Base-Base interactions energy: -742.073 where: short stacking energy: -310.220 Base-Backbone interact. energy: -0.624 local terms energy: -323.300658 where: bonds (distance) C4'-P energy: -57.535 bonds (distance) P-C4' energy: -62.738 flat angles C4'-P-C4' energy: -64.828 flat angles P-C4'-P energy: -50.663 tors. eta vs tors. theta energy: -87.538 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -1067.240866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.240866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.023395 (E_RNA) where: Base-Base interactions energy: -748.165 where: short stacking energy: -295.467 Base-Backbone interact. energy: -0.341 local terms energy: -319.516925 where: bonds (distance) C4'-P energy: -55.398 bonds (distance) P-C4' energy: -68.395 flat angles C4'-P-C4' energy: -62.964 flat angles P-C4'-P energy: -53.730 tors. eta vs tors. theta energy: -79.030 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -1006.362920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.362920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.301243 (E_RNA) where: Base-Base interactions energy: -689.460 where: short stacking energy: -275.130 Base-Backbone interact. energy: -1.062 local terms energy: -316.779179 where: bonds (distance) C4'-P energy: -60.780 bonds (distance) P-C4' energy: -62.690 flat angles C4'-P-C4' energy: -59.607 flat angles P-C4'-P energy: -49.463 tors. eta vs tors. theta energy: -84.240 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -1384.155885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.155885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.700337 (E_RNA) where: Base-Base interactions energy: -945.099 where: short stacking energy: -425.244 Base-Backbone interact. energy: -0.315 local terms energy: -439.286283 where: bonds (distance) C4'-P energy: -79.842 bonds (distance) P-C4' energy: -78.259 flat angles C4'-P-C4' energy: -87.543 flat angles P-C4'-P energy: -66.126 tors. eta vs tors. theta energy: -127.515 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -1337.749576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.749576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.246872 (E_RNA) where: Base-Base interactions energy: -930.018 where: short stacking energy: -412.793 Base-Backbone interact. energy: -0.136 local terms energy: -408.093010 where: bonds (distance) C4'-P energy: -58.829 bonds (distance) P-C4' energy: -79.868 flat angles C4'-P-C4' energy: -81.841 flat angles P-C4'-P energy: -65.432 tors. eta vs tors. theta energy: -122.124 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -1281.398294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.398294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.975509 (E_RNA) where: Base-Base interactions energy: -864.031 where: short stacking energy: -387.534 Base-Backbone interact. energy: 0.288 local terms energy: -418.231889 where: bonds (distance) C4'-P energy: -68.610 bonds (distance) P-C4' energy: -77.728 flat angles C4'-P-C4' energy: -90.151 flat angles P-C4'-P energy: -65.553 tors. eta vs tors. theta energy: -116.190 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -1248.421312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.421312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.962198 (E_RNA) where: Base-Base interactions energy: -859.954 where: short stacking energy: -363.215 Base-Backbone interact. energy: 0.161 local terms energy: -389.169121 where: bonds (distance) C4'-P energy: -76.853 bonds (distance) P-C4' energy: -70.933 flat angles C4'-P-C4' energy: -78.632 flat angles P-C4'-P energy: -62.532 tors. eta vs tors. theta energy: -100.219 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -1197.110854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.110854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.370004 (E_RNA) where: Base-Base interactions energy: -822.923 where: short stacking energy: -349.718 Base-Backbone interact. energy: -2.060 local terms energy: -373.387898 where: bonds (distance) C4'-P energy: -67.051 bonds (distance) P-C4' energy: -83.809 flat angles C4'-P-C4' energy: -72.484 flat angles P-C4'-P energy: -52.209 tors. eta vs tors. theta energy: -97.835 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -1146.599910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.599910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.998447 (E_RNA) where: Base-Base interactions energy: -800.795 where: short stacking energy: -332.185 Base-Backbone interact. energy: 0.255 local terms energy: -346.458211 where: bonds (distance) C4'-P energy: -59.322 bonds (distance) P-C4' energy: -69.840 flat angles C4'-P-C4' energy: -68.765 flat angles P-C4'-P energy: -56.908 tors. eta vs tors. theta energy: -91.624 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -1155.309314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.309314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.141037 (E_RNA) where: Base-Base interactions energy: -797.344 where: short stacking energy: -341.174 Base-Backbone interact. energy: 2.401 local terms energy: -361.198179 where: bonds (distance) C4'-P energy: -71.101 bonds (distance) P-C4' energy: -61.184 flat angles C4'-P-C4' energy: -86.213 flat angles P-C4'-P energy: -45.964 tors. eta vs tors. theta energy: -96.737 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -1115.947067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.947067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.915554 (E_RNA) where: Base-Base interactions energy: -780.365 where: short stacking energy: -337.995 Base-Backbone interact. energy: -0.952 local terms energy: -336.598304 where: bonds (distance) C4'-P energy: -59.308 bonds (distance) P-C4' energy: -68.972 flat angles C4'-P-C4' energy: -69.592 flat angles P-C4'-P energy: -35.420 tors. eta vs tors. theta energy: -103.307 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -1025.328885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.328885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.957845 (E_RNA) where: Base-Base interactions energy: -723.605 where: short stacking energy: -307.725 Base-Backbone interact. energy: -0.748 local terms energy: -301.604307 where: bonds (distance) C4'-P energy: -57.669 bonds (distance) P-C4' energy: -65.102 flat angles C4'-P-C4' energy: -66.990 flat angles P-C4'-P energy: -41.272 tors. eta vs tors. theta energy: -70.571 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -1015.054012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.054012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.060968 (E_RNA) where: Base-Base interactions energy: -726.653 where: short stacking energy: -303.420 Base-Backbone interact. energy: -0.145 local terms energy: -289.263360 where: bonds (distance) C4'-P energy: -43.775 bonds (distance) P-C4' energy: -63.769 flat angles C4'-P-C4' energy: -69.650 flat angles P-C4'-P energy: -37.594 tors. eta vs tors. theta energy: -74.476 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -1358.415715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.415715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.079773 (E_RNA) where: Base-Base interactions energy: -945.906 where: short stacking energy: -423.982 Base-Backbone interact. energy: -0.200 local terms energy: -412.973649 where: bonds (distance) C4'-P energy: -65.615 bonds (distance) P-C4' energy: -74.829 flat angles C4'-P-C4' energy: -86.169 flat angles P-C4'-P energy: -60.701 tors. eta vs tors. theta energy: -125.659 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -1325.453856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.453856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.298702 (E_RNA) where: Base-Base interactions energy: -904.300 where: short stacking energy: -416.430 Base-Backbone interact. energy: -2.039 local terms energy: -419.958997 where: bonds (distance) C4'-P energy: -76.654 bonds (distance) P-C4' energy: -74.091 flat angles C4'-P-C4' energy: -86.548 flat angles P-C4'-P energy: -61.708 tors. eta vs tors. theta energy: -120.957 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -1250.285715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.285715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.676144 (E_RNA) where: Base-Base interactions energy: -865.877 where: short stacking energy: -359.221 Base-Backbone interact. energy: -0.646 local terms energy: -385.153145 where: bonds (distance) C4'-P energy: -70.503 bonds (distance) P-C4' energy: -61.938 flat angles C4'-P-C4' energy: -84.529 flat angles P-C4'-P energy: -60.154 tors. eta vs tors. theta energy: -108.030 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -1234.933775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.933775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.298928 (E_RNA) where: Base-Base interactions energy: -843.500 where: short stacking energy: -367.638 Base-Backbone interact. energy: -4.454 local terms energy: -387.344854 where: bonds (distance) C4'-P energy: -67.745 bonds (distance) P-C4' energy: -71.811 flat angles C4'-P-C4' energy: -86.091 flat angles P-C4'-P energy: -52.897 tors. eta vs tors. theta energy: -108.801 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -1194.868527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.868527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.600865 (E_RNA) where: Base-Base interactions energy: -831.229 where: short stacking energy: -355.927 Base-Backbone interact. energy: -0.854 local terms energy: -363.517524 where: bonds (distance) C4'-P energy: -53.393 bonds (distance) P-C4' energy: -67.975 flat angles C4'-P-C4' energy: -76.675 flat angles P-C4'-P energy: -66.218 tors. eta vs tors. theta energy: -99.257 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -1161.420845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.420845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.826493 (E_RNA) where: Base-Base interactions energy: -791.485 where: short stacking energy: -348.350 Base-Backbone interact. energy: -0.838 local terms energy: -369.503290 where: bonds (distance) C4'-P energy: -66.547 bonds (distance) P-C4' energy: -66.561 flat angles C4'-P-C4' energy: -83.319 flat angles P-C4'-P energy: -53.763 tors. eta vs tors. theta energy: -99.314 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -1126.698223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.698223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.103181 (E_RNA) where: Base-Base interactions energy: -781.945 where: short stacking energy: -332.889 Base-Backbone interact. energy: 1.549 local terms energy: -346.707219 where: bonds (distance) C4'-P energy: -68.195 bonds (distance) P-C4' energy: -60.236 flat angles C4'-P-C4' energy: -74.796 flat angles P-C4'-P energy: -52.076 tors. eta vs tors. theta energy: -91.404 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -1103.052311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.052311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.956615 (E_RNA) where: Base-Base interactions energy: -758.765 where: short stacking energy: -321.794 Base-Backbone interact. energy: 0.721 local terms energy: -345.913342 where: bonds (distance) C4'-P energy: -64.288 bonds (distance) P-C4' energy: -61.424 flat angles C4'-P-C4' energy: -78.079 flat angles P-C4'-P energy: -50.370 tors. eta vs tors. theta energy: -91.753 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -1055.184456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.184456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.115165 (E_RNA) where: Base-Base interactions energy: -731.636 where: short stacking energy: -290.459 Base-Backbone interact. energy: -0.620 local terms energy: -323.858672 where: bonds (distance) C4'-P energy: -69.294 bonds (distance) P-C4' energy: -68.237 flat angles C4'-P-C4' energy: -67.462 flat angles P-C4'-P energy: -37.024 tors. eta vs tors. theta energy: -81.843 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -1017.035922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.035922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.903476 (E_RNA) where: Base-Base interactions energy: -710.713 where: short stacking energy: -281.150 Base-Backbone interact. energy: -0.301 local terms energy: -306.889376 where: bonds (distance) C4'-P energy: -44.679 bonds (distance) P-C4' energy: -71.444 flat angles C4'-P-C4' energy: -64.696 flat angles P-C4'-P energy: -52.191 tors. eta vs tors. theta energy: -73.880 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -1349.195637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.195637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.823810 (E_RNA) where: Base-Base interactions energy: -926.254 where: short stacking energy: -401.555 Base-Backbone interact. energy: -0.750 local terms energy: -422.820398 where: bonds (distance) C4'-P energy: -76.810 bonds (distance) P-C4' energy: -87.039 flat angles C4'-P-C4' energy: -86.988 flat angles P-C4'-P energy: -51.287 tors. eta vs tors. theta energy: -120.697 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -1354.790254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.790254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.373532 (E_RNA) where: Base-Base interactions energy: -926.676 where: short stacking energy: -427.128 Base-Backbone interact. energy: -0.556 local terms energy: -428.141488 where: bonds (distance) C4'-P energy: -66.951 bonds (distance) P-C4' energy: -79.042 flat angles C4'-P-C4' energy: -88.551 flat angles P-C4'-P energy: -61.737 tors. eta vs tors. theta energy: -131.861 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -1280.364184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.364184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.401303 (E_RNA) where: Base-Base interactions energy: -896.000 where: short stacking energy: -372.973 Base-Backbone interact. energy: -1.078 local terms energy: -385.322616 where: bonds (distance) C4'-P energy: -69.112 bonds (distance) P-C4' energy: -82.028 flat angles C4'-P-C4' energy: -79.215 flat angles P-C4'-P energy: -57.638 tors. eta vs tors. theta energy: -97.330 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -1240.198772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.198772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.234457 (E_RNA) where: Base-Base interactions energy: -867.226 where: short stacking energy: -365.072 Base-Backbone interact. energy: -0.902 local terms energy: -374.105610 where: bonds (distance) C4'-P energy: -60.258 bonds (distance) P-C4' energy: -72.744 flat angles C4'-P-C4' energy: -82.774 flat angles P-C4'-P energy: -52.670 tors. eta vs tors. theta energy: -105.659 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -1187.204717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.204717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.970540 (E_RNA) where: Base-Base interactions energy: -811.528 where: short stacking energy: -347.227 Base-Backbone interact. energy: -1.479 local terms energy: -374.964278 where: bonds (distance) C4'-P energy: -63.935 bonds (distance) P-C4' energy: -73.868 flat angles C4'-P-C4' energy: -82.976 flat angles P-C4'-P energy: -52.660 tors. eta vs tors. theta energy: -101.526 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -1183.015550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.015550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.786123 (E_RNA) where: Base-Base interactions energy: -828.952 where: short stacking energy: -374.020 Base-Backbone interact. energy: -1.951 local terms energy: -352.883041 where: bonds (distance) C4'-P energy: -47.050 bonds (distance) P-C4' energy: -60.120 flat angles C4'-P-C4' energy: -80.771 flat angles P-C4'-P energy: -54.335 tors. eta vs tors. theta energy: -110.607 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -1132.493372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.493372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.435107 (E_RNA) where: Base-Base interactions energy: -773.570 where: short stacking energy: -324.161 Base-Backbone interact. energy: -1.831 local terms energy: -359.033780 where: bonds (distance) C4'-P energy: -64.986 bonds (distance) P-C4' energy: -70.609 flat angles C4'-P-C4' energy: -89.486 flat angles P-C4'-P energy: -43.848 tors. eta vs tors. theta energy: -90.105 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -1072.319084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.319084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.225169 (E_RNA) where: Base-Base interactions energy: -746.910 where: short stacking energy: -307.367 Base-Backbone interact. energy: -0.351 local terms energy: -325.963325 where: bonds (distance) C4'-P energy: -68.702 bonds (distance) P-C4' energy: -68.346 flat angles C4'-P-C4' energy: -59.697 flat angles P-C4'-P energy: -47.267 tors. eta vs tors. theta energy: -81.951 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -1049.423695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.423695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.415257 (E_RNA) where: Base-Base interactions energy: -754.486 where: short stacking energy: -312.407 Base-Backbone interact. energy: 1.219 local terms energy: -297.148818 where: bonds (distance) C4'-P energy: -57.055 bonds (distance) P-C4' energy: -57.083 flat angles C4'-P-C4' energy: -73.015 flat angles P-C4'-P energy: -29.969 tors. eta vs tors. theta energy: -80.026 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -1020.598836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.598836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.733304 (E_RNA) where: Base-Base interactions energy: -702.606 where: short stacking energy: -295.493 Base-Backbone interact. energy: -0.206 local terms energy: -319.921301 where: bonds (distance) C4'-P energy: -62.241 bonds (distance) P-C4' energy: -60.899 flat angles C4'-P-C4' energy: -81.153 flat angles P-C4'-P energy: -30.828 tors. eta vs tors. theta energy: -84.800 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -1361.803450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.803450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.399041 (E_RNA) where: Base-Base interactions energy: -926.712 where: short stacking energy: -423.791 Base-Backbone interact. energy: -0.614 local terms energy: -435.072899 where: bonds (distance) C4'-P energy: -67.761 bonds (distance) P-C4' energy: -78.096 flat angles C4'-P-C4' energy: -92.896 flat angles P-C4'-P energy: -67.790 tors. eta vs tors. theta energy: -128.530 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -1323.199737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.199737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.500144 (E_RNA) where: Base-Base interactions energy: -912.291 where: short stacking energy: -397.507 Base-Backbone interact. energy: 0.060 local terms energy: -412.269383 where: bonds (distance) C4'-P energy: -70.327 bonds (distance) P-C4' energy: -71.705 flat angles C4'-P-C4' energy: -86.912 flat angles P-C4'-P energy: -61.045 tors. eta vs tors. theta energy: -122.281 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -1298.057073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.057073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.931865 (E_RNA) where: Base-Base interactions energy: -897.287 where: short stacking energy: -401.857 Base-Backbone interact. energy: -0.738 local terms energy: -400.906615 where: bonds (distance) C4'-P energy: -68.954 bonds (distance) P-C4' energy: -70.307 flat angles C4'-P-C4' energy: -90.566 flat angles P-C4'-P energy: -54.108 tors. eta vs tors. theta energy: -116.971 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -1253.985393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.985393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.497533 (E_RNA) where: Base-Base interactions energy: -857.435 where: short stacking energy: -388.828 Base-Backbone interact. energy: 0.240 local terms energy: -397.302131 where: bonds (distance) C4'-P energy: -63.004 bonds (distance) P-C4' energy: -79.495 flat angles C4'-P-C4' energy: -76.300 flat angles P-C4'-P energy: -61.002 tors. eta vs tors. theta energy: -117.502 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -1216.977110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.977110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.755578 (E_RNA) where: Base-Base interactions energy: -816.631 where: short stacking energy: -374.258 Base-Backbone interact. energy: -0.219 local terms energy: -400.906491 where: bonds (distance) C4'-P energy: -69.650 bonds (distance) P-C4' energy: -75.151 flat angles C4'-P-C4' energy: -81.164 flat angles P-C4'-P energy: -57.892 tors. eta vs tors. theta energy: -117.050 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -1134.225513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.225513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.693381 (E_RNA) where: Base-Base interactions energy: -782.902 where: short stacking energy: -335.661 Base-Backbone interact. energy: -0.983 local terms energy: -350.808231 where: bonds (distance) C4'-P energy: -60.245 bonds (distance) P-C4' energy: -74.449 flat angles C4'-P-C4' energy: -80.943 flat angles P-C4'-P energy: -37.249 tors. eta vs tors. theta energy: -97.922 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -1105.809661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.809661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.933538 (E_RNA) where: Base-Base interactions energy: -760.413 where: short stacking energy: -323.202 Base-Backbone interact. energy: -0.900 local terms energy: -345.620217 where: bonds (distance) C4'-P energy: -62.500 bonds (distance) P-C4' energy: -63.034 flat angles C4'-P-C4' energy: -78.960 flat angles P-C4'-P energy: -49.153 tors. eta vs tors. theta energy: -91.973 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -1067.518068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.518068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.589528 (E_RNA) where: Base-Base interactions energy: -745.164 where: short stacking energy: -292.532 Base-Backbone interact. energy: -2.577 local terms energy: -320.848653 where: bonds (distance) C4'-P energy: -64.076 bonds (distance) P-C4' energy: -55.186 flat angles C4'-P-C4' energy: -69.070 flat angles P-C4'-P energy: -56.083 tors. eta vs tors. theta energy: -76.433 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -1057.168585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.168585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.441739 (E_RNA) where: Base-Base interactions energy: -733.042 where: short stacking energy: -293.648 Base-Backbone interact. energy: -0.514 local terms energy: -324.885620 where: bonds (distance) C4'-P energy: -64.650 bonds (distance) P-C4' energy: -67.806 flat angles C4'-P-C4' energy: -67.439 flat angles P-C4'-P energy: -47.192 tors. eta vs tors. theta energy: -77.798 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -1012.460213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.460213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.250088 (E_RNA) where: Base-Base interactions energy: -700.943 where: short stacking energy: -278.361 Base-Backbone interact. energy: -1.283 local terms energy: -311.023966 where: bonds (distance) C4'-P energy: -49.901 bonds (distance) P-C4' energy: -73.762 flat angles C4'-P-C4' energy: -67.095 flat angles P-C4'-P energy: -44.436 tors. eta vs tors. theta energy: -75.831 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -1360.828606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.828606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.880178 (E_RNA) where: Base-Base interactions energy: -938.042 where: short stacking energy: -437.523 Base-Backbone interact. energy: -0.159 local terms energy: -423.678778 where: bonds (distance) C4'-P energy: -79.506 bonds (distance) P-C4' energy: -63.261 flat angles C4'-P-C4' energy: -86.024 flat angles P-C4'-P energy: -63.807 tors. eta vs tors. theta energy: -131.081 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -1338.571545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.571545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.279472 (E_RNA) where: Base-Base interactions energy: -924.260 where: short stacking energy: -405.137 Base-Backbone interact. energy: 0.214 local terms energy: -415.232989 where: bonds (distance) C4'-P energy: -71.281 bonds (distance) P-C4' energy: -70.858 flat angles C4'-P-C4' energy: -82.863 flat angles P-C4'-P energy: -66.323 tors. eta vs tors. theta energy: -123.908 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -1298.279231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.279231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.744427 (E_RNA) where: Base-Base interactions energy: -904.798 where: short stacking energy: -393.519 Base-Backbone interact. energy: -0.845 local terms energy: -393.101245 where: bonds (distance) C4'-P energy: -66.336 bonds (distance) P-C4' energy: -70.658 flat angles C4'-P-C4' energy: -82.487 flat angles P-C4'-P energy: -59.697 tors. eta vs tors. theta energy: -113.923 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -1279.661604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.661604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.366715 (E_RNA) where: Base-Base interactions energy: -877.411 where: short stacking energy: -381.589 Base-Backbone interact. energy: -0.798 local terms energy: -402.157148 where: bonds (distance) C4'-P energy: -71.544 bonds (distance) P-C4' energy: -71.565 flat angles C4'-P-C4' energy: -92.510 flat angles P-C4'-P energy: -58.832 tors. eta vs tors. theta energy: -107.705 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -1181.121928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.121928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.515829 (E_RNA) where: Base-Base interactions energy: -808.390 where: short stacking energy: -355.756 Base-Backbone interact. energy: 2.501 local terms energy: -375.626858 where: bonds (distance) C4'-P energy: -58.202 bonds (distance) P-C4' energy: -73.282 flat angles C4'-P-C4' energy: -77.325 flat angles P-C4'-P energy: -58.803 tors. eta vs tors. theta energy: -108.015 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -1144.485791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.485791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.850508 (E_RNA) where: Base-Base interactions energy: -792.036 where: short stacking energy: -343.505 Base-Backbone interact. energy: -0.335 local terms energy: -352.479737 where: bonds (distance) C4'-P energy: -60.882 bonds (distance) P-C4' energy: -73.430 flat angles C4'-P-C4' energy: -77.328 flat angles P-C4'-P energy: -45.367 tors. eta vs tors. theta energy: -95.473 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -1121.866866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.866866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.991491 (E_RNA) where: Base-Base interactions energy: -776.822 where: short stacking energy: -339.681 Base-Backbone interact. energy: -0.857 local terms energy: -345.312677 where: bonds (distance) C4'-P energy: -56.399 bonds (distance) P-C4' energy: -72.729 flat angles C4'-P-C4' energy: -71.339 flat angles P-C4'-P energy: -50.629 tors. eta vs tors. theta energy: -94.217 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -1082.470319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.470319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.116984 (E_RNA) where: Base-Base interactions energy: -755.916 where: short stacking energy: -306.948 Base-Backbone interact. energy: -0.225 local terms energy: -326.976040 where: bonds (distance) C4'-P energy: -61.557 bonds (distance) P-C4' energy: -66.690 flat angles C4'-P-C4' energy: -77.096 flat angles P-C4'-P energy: -40.137 tors. eta vs tors. theta energy: -81.495 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -1074.284014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.284014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.896552 (E_RNA) where: Base-Base interactions energy: -729.327 where: short stacking energy: -299.801 Base-Backbone interact. energy: 0.804 local terms energy: -346.373468 where: bonds (distance) C4'-P energy: -65.711 bonds (distance) P-C4' energy: -70.134 flat angles C4'-P-C4' energy: -65.356 flat angles P-C4'-P energy: -56.858 tors. eta vs tors. theta energy: -88.314 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -993.943883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.943883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.297833 (E_RNA) where: Base-Base interactions energy: -679.303 where: short stacking energy: -285.812 Base-Backbone interact. energy: -1.847 local terms energy: -319.147413 where: bonds (distance) C4'-P energy: -62.387 bonds (distance) P-C4' energy: -63.098 flat angles C4'-P-C4' energy: -65.330 flat angles P-C4'-P energy: -56.821 tors. eta vs tors. theta energy: -71.512 Dist. restrs. and SS energy: 6.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -1367.057492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.057492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.228535 (E_RNA) where: Base-Base interactions energy: -935.293 where: short stacking energy: -425.551 Base-Backbone interact. energy: -0.400 local terms energy: -431.535459 where: bonds (distance) C4'-P energy: -75.466 bonds (distance) P-C4' energy: -72.233 flat angles C4'-P-C4' energy: -89.933 flat angles P-C4'-P energy: -61.228 tors. eta vs tors. theta energy: -132.675 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -1329.674355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.674355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.616651 (E_RNA) where: Base-Base interactions energy: -928.128 where: short stacking energy: -402.058 Base-Backbone interact. energy: 0.904 local terms energy: -403.393061 where: bonds (distance) C4'-P energy: -70.629 bonds (distance) P-C4' energy: -62.467 flat angles C4'-P-C4' energy: -83.912 flat angles P-C4'-P energy: -65.437 tors. eta vs tors. theta energy: -120.949 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -1284.646728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.646728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.367929 (E_RNA) where: Base-Base interactions energy: -891.080 where: short stacking energy: -407.910 Base-Backbone interact. energy: -0.744 local terms energy: -393.544074 where: bonds (distance) C4'-P energy: -67.956 bonds (distance) P-C4' energy: -71.299 flat angles C4'-P-C4' energy: -85.793 flat angles P-C4'-P energy: -49.828 tors. eta vs tors. theta energy: -118.668 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -1235.492367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.492367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.835624 (E_RNA) where: Base-Base interactions energy: -852.960 where: short stacking energy: -367.079 Base-Backbone interact. energy: 1.246 local terms energy: -384.122208 where: bonds (distance) C4'-P energy: -65.703 bonds (distance) P-C4' energy: -84.190 flat angles C4'-P-C4' energy: -76.944 flat angles P-C4'-P energy: -58.553 tors. eta vs tors. theta energy: -98.732 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -1177.576604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.576604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.308106 (E_RNA) where: Base-Base interactions energy: -812.338 where: short stacking energy: -345.853 Base-Backbone interact. energy: -1.403 local terms energy: -364.566825 where: bonds (distance) C4'-P energy: -63.905 bonds (distance) P-C4' energy: -75.296 flat angles C4'-P-C4' energy: -77.507 flat angles P-C4'-P energy: -56.826 tors. eta vs tors. theta energy: -91.032 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -1166.111008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.111008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.669940 (E_RNA) where: Base-Base interactions energy: -807.178 where: short stacking energy: -343.149 Base-Backbone interact. energy: 0.229 local terms energy: -359.720430 where: bonds (distance) C4'-P energy: -72.297 bonds (distance) P-C4' energy: -61.097 flat angles C4'-P-C4' energy: -76.154 flat angles P-C4'-P energy: -56.961 tors. eta vs tors. theta energy: -93.212 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -1114.476122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.476122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.094785 (E_RNA) where: Base-Base interactions energy: -772.606 where: short stacking energy: -324.282 Base-Backbone interact. energy: 1.543 local terms energy: -344.031618 where: bonds (distance) C4'-P energy: -62.788 bonds (distance) P-C4' energy: -67.746 flat angles C4'-P-C4' energy: -77.968 flat angles P-C4'-P energy: -45.884 tors. eta vs tors. theta energy: -89.646 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -1066.669798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.669798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.371939 (E_RNA) where: Base-Base interactions energy: -723.601 where: short stacking energy: -302.352 Base-Backbone interact. energy: -1.207 local terms energy: -342.563857 where: bonds (distance) C4'-P energy: -60.797 bonds (distance) P-C4' energy: -73.633 flat angles C4'-P-C4' energy: -75.620 flat angles P-C4'-P energy: -48.502 tors. eta vs tors. theta energy: -84.012 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -1045.182626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.182626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.716501 (E_RNA) where: Base-Base interactions energy: -721.356 where: short stacking energy: -286.317 Base-Backbone interact. energy: 0.058 local terms energy: -324.418383 where: bonds (distance) C4'-P energy: -59.079 bonds (distance) P-C4' energy: -62.664 flat angles C4'-P-C4' energy: -71.413 flat angles P-C4'-P energy: -46.423 tors. eta vs tors. theta energy: -84.840 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -991.993560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.993560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.648970 (E_RNA) where: Base-Base interactions energy: -708.874 where: short stacking energy: -283.886 Base-Backbone interact. energy: 1.503 local terms energy: -286.277927 where: bonds (distance) C4'-P energy: -54.331 bonds (distance) P-C4' energy: -66.077 flat angles C4'-P-C4' energy: -63.758 flat angles P-C4'-P energy: -38.181 tors. eta vs tors. theta energy: -63.930 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -1376.519000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.519000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.278155 (E_RNA) where: Base-Base interactions energy: -935.789 where: short stacking energy: -432.724 Base-Backbone interact. energy: -1.753 local terms energy: -439.736047 where: bonds (distance) C4'-P energy: -75.154 bonds (distance) P-C4' energy: -78.933 flat angles C4'-P-C4' energy: -94.186 flat angles P-C4'-P energy: -62.632 tors. eta vs tors. theta energy: -128.831 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -1330.855097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.855097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.355789 (E_RNA) where: Base-Base interactions energy: -921.381 where: short stacking energy: -424.032 Base-Backbone interact. energy: -1.046 local terms energy: -408.928490 where: bonds (distance) C4'-P energy: -73.600 bonds (distance) P-C4' energy: -77.940 flat angles C4'-P-C4' energy: -82.612 flat angles P-C4'-P energy: -50.785 tors. eta vs tors. theta energy: -123.992 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -1300.620764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.620764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.111170 (E_RNA) where: Base-Base interactions energy: -891.687 where: short stacking energy: -395.988 Base-Backbone interact. energy: 0.170 local terms energy: -409.594615 where: bonds (distance) C4'-P energy: -67.331 bonds (distance) P-C4' energy: -80.476 flat angles C4'-P-C4' energy: -91.464 flat angles P-C4'-P energy: -53.034 tors. eta vs tors. theta energy: -117.289 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -1223.559395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.559395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.636693 (E_RNA) where: Base-Base interactions energy: -831.871 where: short stacking energy: -365.610 Base-Backbone interact. energy: -1.261 local terms energy: -391.504131 where: bonds (distance) C4'-P energy: -76.856 bonds (distance) P-C4' energy: -69.848 flat angles C4'-P-C4' energy: -84.059 flat angles P-C4'-P energy: -57.407 tors. eta vs tors. theta energy: -103.335 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -1191.905454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.905454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.616476 (E_RNA) where: Base-Base interactions energy: -825.818 where: short stacking energy: -353.828 Base-Backbone interact. energy: -0.261 local terms energy: -366.537378 where: bonds (distance) C4'-P energy: -55.140 bonds (distance) P-C4' energy: -58.928 flat angles C4'-P-C4' energy: -90.149 flat angles P-C4'-P energy: -61.955 tors. eta vs tors. theta energy: -100.365 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -1138.084559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.084559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.784388 (E_RNA) where: Base-Base interactions energy: -774.834 where: short stacking energy: -347.013 Base-Backbone interact. energy: 0.463 local terms energy: -364.413562 where: bonds (distance) C4'-P energy: -60.514 bonds (distance) P-C4' energy: -79.627 flat angles C4'-P-C4' energy: -68.391 flat angles P-C4'-P energy: -55.750 tors. eta vs tors. theta energy: -100.133 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -1136.960981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.960981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.574159 (E_RNA) where: Base-Base interactions energy: -797.943 where: short stacking energy: -337.009 Base-Backbone interact. energy: 1.339 local terms energy: -340.969993 where: bonds (distance) C4'-P energy: -54.392 bonds (distance) P-C4' energy: -74.481 flat angles C4'-P-C4' energy: -71.907 flat angles P-C4'-P energy: -51.729 tors. eta vs tors. theta energy: -88.461 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -1074.602580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.602580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.260991 (E_RNA) where: Base-Base interactions energy: -754.195 where: short stacking energy: -309.466 Base-Backbone interact. energy: -1.185 local terms energy: -319.880772 where: bonds (distance) C4'-P energy: -64.467 bonds (distance) P-C4' energy: -64.503 flat angles C4'-P-C4' energy: -69.434 flat angles P-C4'-P energy: -44.786 tors. eta vs tors. theta energy: -76.691 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -1044.917833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.917833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.715327 (E_RNA) where: Base-Base interactions energy: -732.976 where: short stacking energy: -299.197 Base-Backbone interact. energy: -0.991 local terms energy: -311.748894 where: bonds (distance) C4'-P energy: -48.845 bonds (distance) P-C4' energy: -59.907 flat angles C4'-P-C4' energy: -73.965 flat angles P-C4'-P energy: -51.933 tors. eta vs tors. theta energy: -77.098 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -1037.308988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.308988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.504321 (E_RNA) where: Base-Base interactions energy: -717.131 where: short stacking energy: -297.732 Base-Backbone interact. energy: -0.845 local terms energy: -320.528249 where: bonds (distance) C4'-P energy: -71.938 bonds (distance) P-C4' energy: -64.287 flat angles C4'-P-C4' energy: -58.261 flat angles P-C4'-P energy: -48.699 tors. eta vs tors. theta energy: -77.344 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -1362.693108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.693108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.925953 (E_RNA) where: Base-Base interactions energy: -934.337 where: short stacking energy: -415.783 Base-Backbone interact. energy: -1.024 local terms energy: -427.564086 where: bonds (distance) C4'-P energy: -81.345 bonds (distance) P-C4' energy: -69.597 flat angles C4'-P-C4' energy: -84.725 flat angles P-C4'-P energy: -63.555 tors. eta vs tors. theta energy: -128.343 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -1325.767861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.767861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.106389 (E_RNA) where: Base-Base interactions energy: -911.890 where: short stacking energy: -392.842 Base-Backbone interact. energy: 0.263 local terms energy: -415.478938 where: bonds (distance) C4'-P energy: -82.572 bonds (distance) P-C4' energy: -75.310 flat angles C4'-P-C4' energy: -83.440 flat angles P-C4'-P energy: -59.098 tors. eta vs tors. theta energy: -115.059 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -1258.420945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.420945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.750407 (E_RNA) where: Base-Base interactions energy: -881.890 where: short stacking energy: -390.863 Base-Backbone interact. energy: 0.597 local terms energy: -377.456659 where: bonds (distance) C4'-P energy: -78.375 bonds (distance) P-C4' energy: -58.236 flat angles C4'-P-C4' energy: -82.388 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -110.584 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -1287.148804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.148804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.719650 (E_RNA) where: Base-Base interactions energy: -898.068 where: short stacking energy: -407.108 Base-Backbone interact. energy: 1.138 local terms energy: -390.789489 where: bonds (distance) C4'-P energy: -66.447 bonds (distance) P-C4' energy: -77.135 flat angles C4'-P-C4' energy: -84.534 flat angles P-C4'-P energy: -47.119 tors. eta vs tors. theta energy: -115.555 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -1208.752284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.752284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.086235 (E_RNA) where: Base-Base interactions energy: -841.879 where: short stacking energy: -379.653 Base-Backbone interact. energy: -0.037 local terms energy: -367.170618 where: bonds (distance) C4'-P energy: -63.098 bonds (distance) P-C4' energy: -70.912 flat angles C4'-P-C4' energy: -79.858 flat angles P-C4'-P energy: -51.649 tors. eta vs tors. theta energy: -101.654 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -1130.654184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.654184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.102682 (E_RNA) where: Base-Base interactions energy: -790.724 where: short stacking energy: -350.297 Base-Backbone interact. energy: -1.481 local terms energy: -339.897398 where: bonds (distance) C4'-P energy: -60.493 bonds (distance) P-C4' energy: -55.496 flat angles C4'-P-C4' energy: -71.310 flat angles P-C4'-P energy: -56.524 tors. eta vs tors. theta energy: -96.073 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -1123.108391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.108391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.051941 (E_RNA) where: Base-Base interactions energy: -794.748 where: short stacking energy: -346.638 Base-Backbone interact. energy: -0.508 local terms energy: -328.796437 where: bonds (distance) C4'-P energy: -61.320 bonds (distance) P-C4' energy: -60.661 flat angles C4'-P-C4' energy: -69.106 flat angles P-C4'-P energy: -45.778 tors. eta vs tors. theta energy: -91.932 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -1067.197771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.197771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.730152 (E_RNA) where: Base-Base interactions energy: -727.205 where: short stacking energy: -310.979 Base-Backbone interact. energy: -0.893 local terms energy: -339.632493 where: bonds (distance) C4'-P energy: -55.485 bonds (distance) P-C4' energy: -71.016 flat angles C4'-P-C4' energy: -77.105 flat angles P-C4'-P energy: -52.073 tors. eta vs tors. theta energy: -83.953 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -1030.967933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.967933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.817942 (E_RNA) where: Base-Base interactions energy: -739.148 where: short stacking energy: -302.705 Base-Backbone interact. energy: -1.419 local terms energy: -291.250866 where: bonds (distance) C4'-P energy: -60.451 bonds (distance) P-C4' energy: -52.594 flat angles C4'-P-C4' energy: -62.530 flat angles P-C4'-P energy: -37.508 tors. eta vs tors. theta energy: -78.167 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -1005.327392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.327392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.499153 (E_RNA) where: Base-Base interactions energy: -721.329 where: short stacking energy: -302.133 Base-Backbone interact. energy: -1.748 local terms energy: -283.422096 where: bonds (distance) C4'-P energy: -33.241 bonds (distance) P-C4' energy: -59.637 flat angles C4'-P-C4' energy: -65.987 flat angles P-C4'-P energy: -43.403 tors. eta vs tors. theta energy: -81.155 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -1374.259416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.259416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.426113 (E_RNA) where: Base-Base interactions energy: -950.773 where: short stacking energy: -429.858 Base-Backbone interact. energy: -1.303 local terms energy: -423.350553 where: bonds (distance) C4'-P energy: -64.989 bonds (distance) P-C4' energy: -73.180 flat angles C4'-P-C4' energy: -93.384 flat angles P-C4'-P energy: -67.100 tors. eta vs tors. theta energy: -124.697 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -1331.901851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.901851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.550533 (E_RNA) where: Base-Base interactions energy: -907.034 where: short stacking energy: -408.244 Base-Backbone interact. energy: -0.521 local terms energy: -424.995797 where: bonds (distance) C4'-P energy: -76.651 bonds (distance) P-C4' energy: -77.999 flat angles C4'-P-C4' energy: -80.986 flat angles P-C4'-P energy: -66.715 tors. eta vs tors. theta energy: -122.645 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -1264.013671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.013671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.974413 (E_RNA) where: Base-Base interactions energy: -872.386 where: short stacking energy: -379.517 Base-Backbone interact. energy: -0.713 local terms energy: -391.875499 where: bonds (distance) C4'-P energy: -75.941 bonds (distance) P-C4' energy: -75.073 flat angles C4'-P-C4' energy: -82.913 flat angles P-C4'-P energy: -51.097 tors. eta vs tors. theta energy: -106.852 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -1236.105219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.105219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.332262 (E_RNA) where: Base-Base interactions energy: -846.260 where: short stacking energy: -385.044 Base-Backbone interact. energy: -0.650 local terms energy: -391.422511 where: bonds (distance) C4'-P energy: -64.942 bonds (distance) P-C4' energy: -73.290 flat angles C4'-P-C4' energy: -83.045 flat angles P-C4'-P energy: -52.684 tors. eta vs tors. theta energy: -117.462 Dist. restrs. and SS energy: 2.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -1178.784184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.784184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.415987 (E_RNA) where: Base-Base interactions energy: -807.985 where: short stacking energy: -343.678 Base-Backbone interact. energy: 0.546 local terms energy: -372.977210 where: bonds (distance) C4'-P energy: -74.397 bonds (distance) P-C4' energy: -76.042 flat angles C4'-P-C4' energy: -78.552 flat angles P-C4'-P energy: -42.855 tors. eta vs tors. theta energy: -101.132 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -1126.976344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.976344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.403015 (E_RNA) where: Base-Base interactions energy: -775.462 where: short stacking energy: -306.136 Base-Backbone interact. energy: -1.383 local terms energy: -350.558086 where: bonds (distance) C4'-P energy: -71.733 bonds (distance) P-C4' energy: -65.273 flat angles C4'-P-C4' energy: -74.462 flat angles P-C4'-P energy: -52.801 tors. eta vs tors. theta energy: -86.289 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -1093.443522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.443522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.071297 (E_RNA) where: Base-Base interactions energy: -746.928 where: short stacking energy: -310.187 Base-Backbone interact. energy: 8.059 local terms energy: -355.202275 where: bonds (distance) C4'-P energy: -81.215 bonds (distance) P-C4' energy: -59.104 flat angles C4'-P-C4' energy: -79.987 flat angles P-C4'-P energy: -50.889 tors. eta vs tors. theta energy: -84.007 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -1092.991756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.991756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.366938 (E_RNA) where: Base-Base interactions energy: -770.148 where: short stacking energy: -348.815 Base-Backbone interact. energy: 1.567 local terms energy: -325.786156 where: bonds (distance) C4'-P energy: -49.930 bonds (distance) P-C4' energy: -54.446 flat angles C4'-P-C4' energy: -80.281 flat angles P-C4'-P energy: -40.651 tors. eta vs tors. theta energy: -100.477 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -1060.972377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.972377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.639156 (E_RNA) where: Base-Base interactions energy: -751.912 where: short stacking energy: -306.114 Base-Backbone interact. energy: -0.948 local terms energy: -308.778862 where: bonds (distance) C4'-P energy: -66.524 bonds (distance) P-C4' energy: -55.295 flat angles C4'-P-C4' energy: -69.428 flat angles P-C4'-P energy: -43.112 tors. eta vs tors. theta energy: -74.420 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -1042.229996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.229996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.495584 (E_RNA) where: Base-Base interactions energy: -729.679 where: short stacking energy: -309.880 Base-Backbone interact. energy: -1.052 local terms energy: -312.764575 where: bonds (distance) C4'-P energy: -55.632 bonds (distance) P-C4' energy: -59.102 flat angles C4'-P-C4' energy: -71.971 flat angles P-C4'-P energy: -50.668 tors. eta vs tors. theta energy: -75.390 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -1397.231680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.231680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.872594 (E_RNA) where: Base-Base interactions energy: -965.685 where: short stacking energy: -434.764 Base-Backbone interact. energy: -1.294 local terms energy: -430.893344 where: bonds (distance) C4'-P energy: -74.684 bonds (distance) P-C4' energy: -75.057 flat angles C4'-P-C4' energy: -91.606 flat angles P-C4'-P energy: -61.130 tors. eta vs tors. theta energy: -128.418 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -1331.248399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.248399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.804941 (E_RNA) where: Base-Base interactions energy: -904.761 where: short stacking energy: -400.207 Base-Backbone interact. energy: -0.399 local terms energy: -426.645429 where: bonds (distance) C4'-P energy: -75.391 bonds (distance) P-C4' energy: -75.892 flat angles C4'-P-C4' energy: -92.337 flat angles P-C4'-P energy: -58.874 tors. eta vs tors. theta energy: -124.153 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -1298.166879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.166879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.102581 (E_RNA) where: Base-Base interactions energy: -893.268 where: short stacking energy: -390.847 Base-Backbone interact. energy: -1.230 local terms energy: -404.604341 where: bonds (distance) C4'-P energy: -79.663 bonds (distance) P-C4' energy: -78.578 flat angles C4'-P-C4' energy: -80.088 flat angles P-C4'-P energy: -50.517 tors. eta vs tors. theta energy: -115.759 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -1272.131461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.131461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.503535 (E_RNA) where: Base-Base interactions energy: -870.347 where: short stacking energy: -393.626 Base-Backbone interact. energy: -0.815 local terms energy: -401.341560 where: bonds (distance) C4'-P energy: -60.789 bonds (distance) P-C4' energy: -66.562 flat angles C4'-P-C4' energy: -82.576 flat angles P-C4'-P energy: -66.623 tors. eta vs tors. theta energy: -124.792 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -1209.510007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.510007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.063007 (E_RNA) where: Base-Base interactions energy: -833.276 where: short stacking energy: -360.640 Base-Backbone interact. energy: -2.104 local terms energy: -374.682240 where: bonds (distance) C4'-P energy: -67.982 bonds (distance) P-C4' energy: -70.763 flat angles C4'-P-C4' energy: -83.695 flat angles P-C4'-P energy: -44.653 tors. eta vs tors. theta energy: -107.590 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -1171.643703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.643703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.521808 (E_RNA) where: Base-Base interactions energy: -801.394 where: short stacking energy: -347.760 Base-Backbone interact. energy: -0.290 local terms energy: -370.838022 where: bonds (distance) C4'-P energy: -66.571 bonds (distance) P-C4' energy: -68.269 flat angles C4'-P-C4' energy: -81.119 flat angles P-C4'-P energy: -56.026 tors. eta vs tors. theta energy: -98.854 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -1123.837501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.837501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.910766 (E_RNA) where: Base-Base interactions energy: -783.155 where: short stacking energy: -336.227 Base-Backbone interact. energy: -0.926 local terms energy: -340.829320 where: bonds (distance) C4'-P energy: -67.413 bonds (distance) P-C4' energy: -47.996 flat angles C4'-P-C4' energy: -84.486 flat angles P-C4'-P energy: -53.630 tors. eta vs tors. theta energy: -87.305 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -1074.399001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.399001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.071324 (E_RNA) where: Base-Base interactions energy: -735.860 where: short stacking energy: -315.102 Base-Backbone interact. energy: -0.755 local terms energy: -338.456784 where: bonds (distance) C4'-P energy: -58.471 bonds (distance) P-C4' energy: -65.793 flat angles C4'-P-C4' energy: -78.903 flat angles P-C4'-P energy: -49.527 tors. eta vs tors. theta energy: -85.763 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -1093.815002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.815002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.653111 (E_RNA) where: Base-Base interactions energy: -752.372 where: short stacking energy: -317.699 Base-Backbone interact. energy: -0.507 local terms energy: -341.774481 where: bonds (distance) C4'-P energy: -62.469 bonds (distance) P-C4' energy: -61.913 flat angles C4'-P-C4' energy: -72.375 flat angles P-C4'-P energy: -44.996 tors. eta vs tors. theta energy: -100.021 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -1033.570572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.570572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.613998 (E_RNA) where: Base-Base interactions energy: -719.088 where: short stacking energy: -294.548 Base-Backbone interact. energy: -1.568 local terms energy: -313.957906 where: bonds (distance) C4'-P energy: -63.446 bonds (distance) P-C4' energy: -69.284 flat angles C4'-P-C4' energy: -65.175 flat angles P-C4'-P energy: -37.836 tors. eta vs tors. theta energy: -78.217 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -1358.550121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.550121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.187986 (E_RNA) where: Base-Base interactions energy: -911.227 where: short stacking energy: -418.555 Base-Backbone interact. energy: -0.452 local terms energy: -447.508455 where: bonds (distance) C4'-P energy: -83.849 bonds (distance) P-C4' energy: -78.223 flat angles C4'-P-C4' energy: -91.877 flat angles P-C4'-P energy: -62.939 tors. eta vs tors. theta energy: -130.620 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -1318.197258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.197258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.367911 (E_RNA) where: Base-Base interactions energy: -903.245 where: short stacking energy: -404.823 Base-Backbone interact. energy: -0.621 local terms energy: -415.501573 where: bonds (distance) C4'-P energy: -82.528 bonds (distance) P-C4' energy: -69.248 flat angles C4'-P-C4' energy: -78.108 flat angles P-C4'-P energy: -61.078 tors. eta vs tors. theta energy: -124.539 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -1304.723200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.723200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.234299 (E_RNA) where: Base-Base interactions energy: -897.302 where: short stacking energy: -401.191 Base-Backbone interact. energy: -0.778 local terms energy: -408.154025 where: bonds (distance) C4'-P energy: -68.896 bonds (distance) P-C4' energy: -74.271 flat angles C4'-P-C4' energy: -90.697 flat angles P-C4'-P energy: -50.030 tors. eta vs tors. theta energy: -124.261 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -1248.653968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.653968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.108551 (E_RNA) where: Base-Base interactions energy: -863.283 where: short stacking energy: -374.914 Base-Backbone interact. energy: 0.671 local terms energy: -386.496538 where: bonds (distance) C4'-P energy: -72.594 bonds (distance) P-C4' energy: -73.227 flat angles C4'-P-C4' energy: -69.905 flat angles P-C4'-P energy: -61.179 tors. eta vs tors. theta energy: -109.593 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -1212.202054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.202054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.137597 (E_RNA) where: Base-Base interactions energy: -820.694 where: short stacking energy: -345.869 Base-Backbone interact. energy: 1.085 local terms energy: -393.528474 where: bonds (distance) C4'-P energy: -68.245 bonds (distance) P-C4' energy: -78.008 flat angles C4'-P-C4' energy: -83.757 flat angles P-C4'-P energy: -59.560 tors. eta vs tors. theta energy: -103.958 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -1141.144743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.144743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.383124 (E_RNA) where: Base-Base interactions energy: -797.920 where: short stacking energy: -340.631 Base-Backbone interact. energy: -1.654 local terms energy: -342.809381 where: bonds (distance) C4'-P energy: -58.935 bonds (distance) P-C4' energy: -74.928 flat angles C4'-P-C4' energy: -70.924 flat angles P-C4'-P energy: -44.336 tors. eta vs tors. theta energy: -93.687 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -1110.800591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.800591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.266133 (E_RNA) where: Base-Base interactions energy: -773.424 where: short stacking energy: -322.540 Base-Backbone interact. energy: -0.997 local terms energy: -337.844563 where: bonds (distance) C4'-P energy: -63.508 bonds (distance) P-C4' energy: -65.788 flat angles C4'-P-C4' energy: -80.096 flat angles P-C4'-P energy: -42.744 tors. eta vs tors. theta energy: -85.709 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -1094.763719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.763719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.614895 (E_RNA) where: Base-Base interactions energy: -775.309 where: short stacking energy: -316.609 Base-Backbone interact. energy: -0.362 local terms energy: -319.944124 where: bonds (distance) C4'-P energy: -60.660 bonds (distance) P-C4' energy: -55.396 flat angles C4'-P-C4' energy: -80.763 flat angles P-C4'-P energy: -43.576 tors. eta vs tors. theta energy: -79.549 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -1039.657945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.657945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.992518 (E_RNA) where: Base-Base interactions energy: -727.144 where: short stacking energy: -295.498 Base-Backbone interact. energy: -1.052 local terms energy: -312.796689 where: bonds (distance) C4'-P energy: -53.224 bonds (distance) P-C4' energy: -74.587 flat angles C4'-P-C4' energy: -66.081 flat angles P-C4'-P energy: -41.223 tors. eta vs tors. theta energy: -77.682 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -1029.676611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.676611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.335799 (E_RNA) where: Base-Base interactions energy: -712.813 where: short stacking energy: -283.816 Base-Backbone interact. energy: 1.938 local terms energy: -319.460558 where: bonds (distance) C4'-P energy: -66.277 bonds (distance) P-C4' energy: -60.489 flat angles C4'-P-C4' energy: -66.759 flat angles P-C4'-P energy: -48.963 tors. eta vs tors. theta energy: -76.973 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -1359.986964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.986964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.451901 (E_RNA) where: Base-Base interactions energy: -928.459 where: short stacking energy: -419.906 Base-Backbone interact. energy: 0.487 local terms energy: -432.479795 where: bonds (distance) C4'-P energy: -82.291 bonds (distance) P-C4' energy: -70.470 flat angles C4'-P-C4' energy: -88.499 flat angles P-C4'-P energy: -65.530 tors. eta vs tors. theta energy: -125.690 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -1314.170589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.170589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.630821 (E_RNA) where: Base-Base interactions energy: -887.028 where: short stacking energy: -388.726 Base-Backbone interact. energy: -0.779 local terms energy: -426.824288 where: bonds (distance) C4'-P energy: -82.233 bonds (distance) P-C4' energy: -76.460 flat angles C4'-P-C4' energy: -87.782 flat angles P-C4'-P energy: -61.240 tors. eta vs tors. theta energy: -119.109 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -1254.985019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.985019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.851875 (E_RNA) where: Base-Base interactions energy: -862.464 where: short stacking energy: -360.130 Base-Backbone interact. energy: -2.913 local terms energy: -390.474611 where: bonds (distance) C4'-P energy: -75.393 bonds (distance) P-C4' energy: -67.986 flat angles C4'-P-C4' energy: -87.531 flat angles P-C4'-P energy: -51.170 tors. eta vs tors. theta energy: -108.395 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -1233.786768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.786768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.722323 (E_RNA) where: Base-Base interactions energy: -845.365 where: short stacking energy: -359.383 Base-Backbone interact. energy: -1.120 local terms energy: -388.237335 where: bonds (distance) C4'-P energy: -71.544 bonds (distance) P-C4' energy: -72.472 flat angles C4'-P-C4' energy: -79.613 flat angles P-C4'-P energy: -62.044 tors. eta vs tors. theta energy: -102.565 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -1233.342341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.342341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.255301 (E_RNA) where: Base-Base interactions energy: -846.918 where: short stacking energy: -371.115 Base-Backbone interact. energy: -0.333 local terms energy: -387.003720 where: bonds (distance) C4'-P energy: -80.788 bonds (distance) P-C4' energy: -74.734 flat angles C4'-P-C4' energy: -79.796 flat angles P-C4'-P energy: -45.432 tors. eta vs tors. theta energy: -106.254 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -1145.491014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.491014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.520002 (E_RNA) where: Base-Base interactions energy: -775.077 where: short stacking energy: -351.455 Base-Backbone interact. energy: -0.262 local terms energy: -371.180844 where: bonds (distance) C4'-P energy: -64.960 bonds (distance) P-C4' energy: -55.372 flat angles C4'-P-C4' energy: -89.539 flat angles P-C4'-P energy: -63.598 tors. eta vs tors. theta energy: -97.712 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -1142.257852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.257852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.217381 (E_RNA) where: Base-Base interactions energy: -795.034 where: short stacking energy: -322.510 Base-Backbone interact. energy: -1.465 local terms energy: -346.717905 where: bonds (distance) C4'-P energy: -55.925 bonds (distance) P-C4' energy: -72.942 flat angles C4'-P-C4' energy: -71.722 flat angles P-C4'-P energy: -57.231 tors. eta vs tors. theta energy: -88.898 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -1102.388167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.388167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.660198 (E_RNA) where: Base-Base interactions energy: -766.271 where: short stacking energy: -307.584 Base-Backbone interact. energy: -0.418 local terms energy: -336.971180 where: bonds (distance) C4'-P energy: -67.319 bonds (distance) P-C4' energy: -63.297 flat angles C4'-P-C4' energy: -79.618 flat angles P-C4'-P energy: -41.909 tors. eta vs tors. theta energy: -84.827 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -1072.048279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.048279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.150233 (E_RNA) where: Base-Base interactions energy: -763.186 where: short stacking energy: -310.107 Base-Backbone interact. energy: -0.941 local terms energy: -309.023226 where: bonds (distance) C4'-P energy: -56.805 bonds (distance) P-C4' energy: -59.571 flat angles C4'-P-C4' energy: -66.043 flat angles P-C4'-P energy: -37.712 tors. eta vs tors. theta energy: -88.893 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -1030.588112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.588112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.957537 (E_RNA) where: Base-Base interactions energy: -729.523 where: short stacking energy: -300.768 Base-Backbone interact. energy: 0.812 local terms energy: -303.246969 where: bonds (distance) C4'-P energy: -48.408 bonds (distance) P-C4' energy: -53.671 flat angles C4'-P-C4' energy: -68.580 flat angles P-C4'-P energy: -51.798 tors. eta vs tors. theta energy: -80.790 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -1345.255257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.255257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.508658 (E_RNA) where: Base-Base interactions energy: -919.266 where: short stacking energy: -397.158 Base-Backbone interact. energy: -0.850 local terms energy: -425.392600 where: bonds (distance) C4'-P energy: -75.860 bonds (distance) P-C4' energy: -70.935 flat angles C4'-P-C4' energy: -91.032 flat angles P-C4'-P energy: -61.112 tors. eta vs tors. theta energy: -126.455 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -1304.045919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.045919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.840935 (E_RNA) where: Base-Base interactions energy: -885.930 where: short stacking energy: -401.319 Base-Backbone interact. energy: -0.613 local terms energy: -418.297958 where: bonds (distance) C4'-P energy: -78.263 bonds (distance) P-C4' energy: -79.169 flat angles C4'-P-C4' energy: -84.776 flat angles P-C4'-P energy: -54.931 tors. eta vs tors. theta energy: -121.159 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -1317.797026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.797026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.722382 (E_RNA) where: Base-Base interactions energy: -906.274 where: short stacking energy: -415.052 Base-Backbone interact. energy: -0.647 local terms energy: -411.801962 where: bonds (distance) C4'-P energy: -78.993 bonds (distance) P-C4' energy: -66.657 flat angles C4'-P-C4' energy: -81.546 flat angles P-C4'-P energy: -60.400 tors. eta vs tors. theta energy: -124.206 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -1221.697707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.697707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.502378 (E_RNA) where: Base-Base interactions energy: -830.330 where: short stacking energy: -357.132 Base-Backbone interact. energy: -0.246 local terms energy: -391.926802 where: bonds (distance) C4'-P energy: -68.113 bonds (distance) P-C4' energy: -75.628 flat angles C4'-P-C4' energy: -82.286 flat angles P-C4'-P energy: -56.156 tors. eta vs tors. theta energy: -109.745 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -1253.231036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.231036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.893294 (E_RNA) where: Base-Base interactions energy: -851.343 where: short stacking energy: -382.463 Base-Backbone interact. energy: -0.328 local terms energy: -402.221637 where: bonds (distance) C4'-P energy: -73.712 bonds (distance) P-C4' energy: -81.089 flat angles C4'-P-C4' energy: -78.769 flat angles P-C4'-P energy: -59.093 tors. eta vs tors. theta energy: -109.560 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -1152.334526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.334526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.277554 (E_RNA) where: Base-Base interactions energy: -800.698 where: short stacking energy: -337.533 Base-Backbone interact. energy: 1.581 local terms energy: -354.160491 where: bonds (distance) C4'-P energy: -54.191 bonds (distance) P-C4' energy: -65.621 flat angles C4'-P-C4' energy: -84.750 flat angles P-C4'-P energy: -53.320 tors. eta vs tors. theta energy: -96.279 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -1110.107828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.107828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.219800 (E_RNA) where: Base-Base interactions energy: -783.769 where: short stacking energy: -327.168 Base-Backbone interact. energy: -1.201 local terms energy: -326.250304 where: bonds (distance) C4'-P energy: -56.949 bonds (distance) P-C4' energy: -74.172 flat angles C4'-P-C4' energy: -72.990 flat angles P-C4'-P energy: -43.650 tors. eta vs tors. theta energy: -78.489 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -1082.678643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.678643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.765662 (E_RNA) where: Base-Base interactions energy: -764.144 where: short stacking energy: -323.835 Base-Backbone interact. energy: 0.985 local terms energy: -320.607448 where: bonds (distance) C4'-P energy: -63.339 bonds (distance) P-C4' energy: -60.064 flat angles C4'-P-C4' energy: -69.716 flat angles P-C4'-P energy: -46.208 tors. eta vs tors. theta energy: -81.281 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -1059.368029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.368029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.352491 (E_RNA) where: Base-Base interactions energy: -746.345 where: short stacking energy: -309.102 Base-Backbone interact. energy: -2.015 local terms energy: -311.992541 where: bonds (distance) C4'-P energy: -59.994 bonds (distance) P-C4' energy: -64.529 flat angles C4'-P-C4' energy: -67.921 flat angles P-C4'-P energy: -45.388 tors. eta vs tors. theta energy: -74.160 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -1047.468844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.468844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.920330 (E_RNA) where: Base-Base interactions energy: -745.640 where: short stacking energy: -310.268 Base-Backbone interact. energy: 1.378 local terms energy: -305.657684 where: bonds (distance) C4'-P energy: -48.458 bonds (distance) P-C4' energy: -62.852 flat angles C4'-P-C4' energy: -63.331 flat angles P-C4'-P energy: -46.187 tors. eta vs tors. theta energy: -84.830 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -1417.211831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.211831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.475060 (E_RNA) where: Base-Base interactions energy: -974.904 where: short stacking energy: -429.906 Base-Backbone interact. energy: -0.866 local terms energy: -442.704827 where: bonds (distance) C4'-P energy: -74.553 bonds (distance) P-C4' energy: -79.399 flat angles C4'-P-C4' energy: -92.437 flat angles P-C4'-P energy: -63.595 tors. eta vs tors. theta energy: -132.721 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -1305.667083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.667083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.461041 (E_RNA) where: Base-Base interactions energy: -900.666 where: short stacking energy: -397.349 Base-Backbone interact. energy: -1.653 local terms energy: -404.141637 where: bonds (distance) C4'-P energy: -69.329 bonds (distance) P-C4' energy: -79.369 flat angles C4'-P-C4' energy: -79.001 flat angles P-C4'-P energy: -60.772 tors. eta vs tors. theta energy: -115.671 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -1313.269435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.269435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.947996 (E_RNA) where: Base-Base interactions energy: -906.230 where: short stacking energy: -417.799 Base-Backbone interact. energy: -0.843 local terms energy: -406.875167 where: bonds (distance) C4'-P energy: -67.624 bonds (distance) P-C4' energy: -80.176 flat angles C4'-P-C4' energy: -80.900 flat angles P-C4'-P energy: -59.035 tors. eta vs tors. theta energy: -119.141 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -1222.999753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.999753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.440860 (E_RNA) where: Base-Base interactions energy: -832.075 where: short stacking energy: -359.864 Base-Backbone interact. energy: 0.879 local terms energy: -393.244995 where: bonds (distance) C4'-P energy: -61.076 bonds (distance) P-C4' energy: -84.437 flat angles C4'-P-C4' energy: -81.859 flat angles P-C4'-P energy: -60.041 tors. eta vs tors. theta energy: -105.832 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -1264.596286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.596286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.496674 (E_RNA) where: Base-Base interactions energy: -874.831 where: short stacking energy: -389.736 Base-Backbone interact. energy: -1.389 local terms energy: -389.277076 where: bonds (distance) C4'-P energy: -77.908 bonds (distance) P-C4' energy: -64.181 flat angles C4'-P-C4' energy: -86.725 flat angles P-C4'-P energy: -43.644 tors. eta vs tors. theta energy: -116.819 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -1193.001919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.001919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.769879 (E_RNA) where: Base-Base interactions energy: -822.400 where: short stacking energy: -366.925 Base-Backbone interact. energy: -0.179 local terms energy: -371.190783 where: bonds (distance) C4'-P energy: -69.649 bonds (distance) P-C4' energy: -69.327 flat angles C4'-P-C4' energy: -75.531 flat angles P-C4'-P energy: -52.890 tors. eta vs tors. theta energy: -103.794 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -1142.519391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.519391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.094099 (E_RNA) where: Base-Base interactions energy: -795.225 where: short stacking energy: -341.860 Base-Backbone interact. energy: -1.077 local terms energy: -346.791997 where: bonds (distance) C4'-P energy: -56.247 bonds (distance) P-C4' energy: -68.263 flat angles C4'-P-C4' energy: -72.251 flat angles P-C4'-P energy: -49.028 tors. eta vs tors. theta energy: -101.003 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -1076.379076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.379076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.680471 (E_RNA) where: Base-Base interactions energy: -754.737 where: short stacking energy: -304.499 Base-Backbone interact. energy: -0.345 local terms energy: -322.598442 where: bonds (distance) C4'-P energy: -60.963 bonds (distance) P-C4' energy: -51.334 flat angles C4'-P-C4' energy: -78.349 flat angles P-C4'-P energy: -47.463 tors. eta vs tors. theta energy: -84.490 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -1062.584544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.584544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.492693 (E_RNA) where: Base-Base interactions energy: -740.432 where: short stacking energy: -295.450 Base-Backbone interact. energy: -1.541 local terms energy: -321.519454 where: bonds (distance) C4'-P energy: -58.733 bonds (distance) P-C4' energy: -71.217 flat angles C4'-P-C4' energy: -72.093 flat angles P-C4'-P energy: -40.010 tors. eta vs tors. theta energy: -79.466 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -1035.150097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.150097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.140885 (E_RNA) where: Base-Base interactions energy: -709.398 where: short stacking energy: -296.596 Base-Backbone interact. energy: -1.953 local terms energy: -325.789844 where: bonds (distance) C4'-P energy: -61.460 bonds (distance) P-C4' energy: -64.417 flat angles C4'-P-C4' energy: -63.108 flat angles P-C4'-P energy: -50.550 tors. eta vs tors. theta energy: -86.255 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -1389.002401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.002401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.604674 (E_RNA) where: Base-Base interactions energy: -947.995 where: short stacking energy: -434.947 Base-Backbone interact. energy: -0.791 local terms energy: -440.818822 where: bonds (distance) C4'-P energy: -80.800 bonds (distance) P-C4' energy: -78.325 flat angles C4'-P-C4' energy: -90.378 flat angles P-C4'-P energy: -61.570 tors. eta vs tors. theta energy: -129.746 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -1310.775059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.775059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.314833 (E_RNA) where: Base-Base interactions energy: -892.768 where: short stacking energy: -400.797 Base-Backbone interact. energy: 2.255 local terms energy: -420.801324 where: bonds (distance) C4'-P energy: -77.857 bonds (distance) P-C4' energy: -76.673 flat angles C4'-P-C4' energy: -91.361 flat angles P-C4'-P energy: -62.634 tors. eta vs tors. theta energy: -112.277 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -1295.925432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.925432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.817363 (E_RNA) where: Base-Base interactions energy: -904.129 where: short stacking energy: -389.788 Base-Backbone interact. energy: -0.938 local terms energy: -391.750802 where: bonds (distance) C4'-P energy: -78.639 bonds (distance) P-C4' energy: -59.115 flat angles C4'-P-C4' energy: -76.657 flat angles P-C4'-P energy: -63.284 tors. eta vs tors. theta energy: -114.057 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -1246.773979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.773979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.202370 (E_RNA) where: Base-Base interactions energy: -864.633 where: short stacking energy: -372.405 Base-Backbone interact. energy: -2.054 local terms energy: -380.516079 where: bonds (distance) C4'-P energy: -69.687 bonds (distance) P-C4' energy: -67.065 flat angles C4'-P-C4' energy: -82.868 flat angles P-C4'-P energy: -57.601 tors. eta vs tors. theta energy: -103.296 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -1179.712263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.712263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.461852 (E_RNA) where: Base-Base interactions energy: -807.265 where: short stacking energy: -356.300 Base-Backbone interact. energy: -0.067 local terms energy: -373.130002 where: bonds (distance) C4'-P energy: -67.878 bonds (distance) P-C4' energy: -73.486 flat angles C4'-P-C4' energy: -78.235 flat angles P-C4'-P energy: -57.114 tors. eta vs tors. theta energy: -96.417 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -1173.132263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.132263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.024721 (E_RNA) where: Base-Base interactions energy: -804.639 where: short stacking energy: -346.540 Base-Backbone interact. energy: -1.128 local terms energy: -368.257384 where: bonds (distance) C4'-P energy: -76.934 bonds (distance) P-C4' energy: -59.504 flat angles C4'-P-C4' energy: -79.020 flat angles P-C4'-P energy: -56.122 tors. eta vs tors. theta energy: -96.677 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -1088.953386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.953386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.134133 (E_RNA) where: Base-Base interactions energy: -782.466 where: short stacking energy: -331.062 Base-Backbone interact. energy: -1.729 local terms energy: -305.938954 where: bonds (distance) C4'-P energy: -59.177 bonds (distance) P-C4' energy: -55.165 flat angles C4'-P-C4' energy: -63.925 flat angles P-C4'-P energy: -44.473 tors. eta vs tors. theta energy: -83.199 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -1081.573327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.573327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.914240 (E_RNA) where: Base-Base interactions energy: -753.401 where: short stacking energy: -316.933 Base-Backbone interact. energy: 8.863 local terms energy: -338.376151 where: bonds (distance) C4'-P energy: -59.191 bonds (distance) P-C4' energy: -59.550 flat angles C4'-P-C4' energy: -75.194 flat angles P-C4'-P energy: -48.337 tors. eta vs tors. theta energy: -96.103 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -1055.875834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.875834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.145211 (E_RNA) where: Base-Base interactions energy: -751.009 where: short stacking energy: -307.507 Base-Backbone interact. energy: -1.907 local terms energy: -304.229484 where: bonds (distance) C4'-P energy: -55.530 bonds (distance) P-C4' energy: -68.555 flat angles C4'-P-C4' energy: -63.859 flat angles P-C4'-P energy: -38.285 tors. eta vs tors. theta energy: -78.000 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -1000.496627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.496627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.483411 (E_RNA) where: Base-Base interactions energy: -702.120 where: short stacking energy: -293.966 Base-Backbone interact. energy: 4.185 local terms energy: -305.548494 where: bonds (distance) C4'-P energy: -57.642 bonds (distance) P-C4' energy: -57.548 flat angles C4'-P-C4' energy: -67.169 flat angles P-C4'-P energy: -39.495 tors. eta vs tors. theta energy: -83.695 Dist. restrs. and SS energy: 2.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -1383.088446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.088446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.856050 (E_RNA) where: Base-Base interactions energy: -953.980 where: short stacking energy: -410.699 Base-Backbone interact. energy: -0.762 local terms energy: -429.114244 where: bonds (distance) C4'-P energy: -79.099 bonds (distance) P-C4' energy: -69.512 flat angles C4'-P-C4' energy: -85.570 flat angles P-C4'-P energy: -63.568 tors. eta vs tors. theta energy: -131.365 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -1282.673591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.673591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.110304 (E_RNA) where: Base-Base interactions energy: -883.231 where: short stacking energy: -390.330 Base-Backbone interact. energy: -0.924 local terms energy: -398.955650 where: bonds (distance) C4'-P energy: -67.564 bonds (distance) P-C4' energy: -76.499 flat angles C4'-P-C4' energy: -83.874 flat angles P-C4'-P energy: -59.412 tors. eta vs tors. theta energy: -111.607 Dist. restrs. and SS energy: 0.437 (S_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: 490 Temperature: 1.000000 Total energy: -1287.630856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.630856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.178844 (E_RNA) where: Base-Base interactions energy: -889.037 where: short stacking energy: -400.619 Base-Backbone interact. energy: -1.138 local terms energy: -398.003452 where: bonds (distance) C4'-P energy: -70.789 bonds (distance) P-C4' energy: -76.593 flat angles C4'-P-C4' energy: -77.281 flat angles P-C4'-P energy: -57.878 tors. eta vs tors. theta energy: -115.463 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -1266.793308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.793308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.454424 (E_RNA) where: Base-Base interactions energy: -863.269 where: short stacking energy: -373.915 Base-Backbone interact. energy: -2.079 local terms energy: -402.106255 where: bonds (distance) C4'-P energy: -77.074 bonds (distance) P-C4' energy: -73.517 flat angles C4'-P-C4' energy: -83.474 flat angles P-C4'-P energy: -57.489 tors. eta vs tors. theta energy: -110.553 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -1226.653160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.653160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.405487 (E_RNA) where: Base-Base interactions energy: -836.550 where: short stacking energy: -367.108 Base-Backbone interact. energy: -0.525 local terms energy: -390.330897 where: bonds (distance) C4'-P energy: -69.757 bonds (distance) P-C4' energy: -67.996 flat angles C4'-P-C4' energy: -78.585 flat angles P-C4'-P energy: -61.548 tors. eta vs tors. theta energy: -112.446 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -1105.693010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.693010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.207568 (E_RNA) where: Base-Base interactions energy: -766.183 where: short stacking energy: -300.538 Base-Backbone interact. energy: -0.765 local terms energy: -339.260211 where: bonds (distance) C4'-P energy: -71.997 bonds (distance) P-C4' energy: -60.792 flat angles C4'-P-C4' energy: -76.957 flat angles P-C4'-P energy: -48.183 tors. eta vs tors. theta energy: -81.332 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -1089.093795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.093795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.832611 (E_RNA) where: Base-Base interactions energy: -753.740 where: short stacking energy: -321.483 Base-Backbone interact. energy: -1.938 local terms energy: -334.155557 where: bonds (distance) C4'-P energy: -57.250 bonds (distance) P-C4' energy: -61.911 flat angles C4'-P-C4' energy: -71.595 flat angles P-C4'-P energy: -56.146 tors. eta vs tors. theta energy: -87.254 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -1100.944213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.944213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.261577 (E_RNA) where: Base-Base interactions energy: -765.239 where: short stacking energy: -323.271 Base-Backbone interact. energy: -0.102 local terms energy: -335.920882 where: bonds (distance) C4'-P energy: -60.561 bonds (distance) P-C4' energy: -56.192 flat angles C4'-P-C4' energy: -80.099 flat angles P-C4'-P energy: -43.889 tors. eta vs tors. theta energy: -95.180 Dist. restrs. and SS energy: 0.317 (S_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: 490 Temperature: 1.300000 Total energy: -1058.837315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.837315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.240204 (E_RNA) where: Base-Base interactions energy: -724.754 where: short stacking energy: -296.709 Base-Backbone interact. energy: -0.438 local terms energy: -335.048966 where: bonds (distance) C4'-P energy: -63.526 bonds (distance) P-C4' energy: -68.035 flat angles C4'-P-C4' energy: -71.183 flat angles P-C4'-P energy: -53.867 tors. eta vs tors. theta energy: -78.437 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -1027.451760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.451760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.430008 (E_RNA) where: Base-Base interactions energy: -708.202 where: short stacking energy: -295.366 Base-Backbone interact. energy: -0.012 local terms energy: -320.215911 where: bonds (distance) C4'-P energy: -59.513 bonds (distance) P-C4' energy: -60.510 flat angles C4'-P-C4' energy: -64.307 flat angles P-C4'-P energy: -55.996 tors. eta vs tors. theta energy: -79.889 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -1376.763255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.763255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.645359 (E_RNA) where: Base-Base interactions energy: -946.665 where: short stacking energy: -434.879 Base-Backbone interact. energy: -0.482 local terms energy: -430.497983 where: bonds (distance) C4'-P energy: -76.206 bonds (distance) P-C4' energy: -72.611 flat angles C4'-P-C4' energy: -88.998 flat angles P-C4'-P energy: -64.045 tors. eta vs tors. theta energy: -128.638 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -1328.018421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.018421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.795432 (E_RNA) where: Base-Base interactions energy: -916.814 where: short stacking energy: -410.639 Base-Backbone interact. energy: -0.768 local terms energy: -411.213792 where: bonds (distance) C4'-P energy: -64.127 bonds (distance) P-C4' energy: -72.741 flat angles C4'-P-C4' energy: -90.188 flat angles P-C4'-P energy: -63.707 tors. eta vs tors. theta energy: -120.450 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -1279.502666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.502666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.234402 (E_RNA) where: Base-Base interactions energy: -870.592 where: short stacking energy: -386.725 Base-Backbone interact. energy: -0.157 local terms energy: -409.485119 where: bonds (distance) C4'-P energy: -77.000 bonds (distance) P-C4' energy: -73.015 flat angles C4'-P-C4' energy: -77.614 flat angles P-C4'-P energy: -66.900 tors. eta vs tors. theta energy: -114.956 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -1257.192215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.192215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.842299 (E_RNA) where: Base-Base interactions energy: -870.605 where: short stacking energy: -372.538 Base-Backbone interact. energy: -2.311 local terms energy: -384.926030 where: bonds (distance) C4'-P energy: -74.798 bonds (distance) P-C4' energy: -68.857 flat angles C4'-P-C4' energy: -79.689 flat angles P-C4'-P energy: -57.058 tors. eta vs tors. theta energy: -104.524 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -1203.671129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.671129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.421254 (E_RNA) where: Base-Base interactions energy: -833.442 where: short stacking energy: -351.219 Base-Backbone interact. energy: -0.582 local terms energy: -370.398134 where: bonds (distance) C4'-P energy: -67.984 bonds (distance) P-C4' energy: -65.674 flat angles C4'-P-C4' energy: -73.088 flat angles P-C4'-P energy: -56.607 tors. eta vs tors. theta energy: -107.045 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -1121.956411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.956411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.791400 (E_RNA) where: Base-Base interactions energy: -778.125 where: short stacking energy: -346.524 Base-Backbone interact. energy: -1.019 local terms energy: -343.647031 where: bonds (distance) C4'-P energy: -69.925 bonds (distance) P-C4' energy: -68.176 flat angles C4'-P-C4' energy: -56.724 flat angles P-C4'-P energy: -55.436 tors. eta vs tors. theta energy: -93.386 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -1090.673473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.673473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.036734 (E_RNA) where: Base-Base interactions energy: -769.138 where: short stacking energy: -322.637 Base-Backbone interact. energy: -0.728 local terms energy: -322.171248 where: bonds (distance) C4'-P energy: -60.533 bonds (distance) P-C4' energy: -62.170 flat angles C4'-P-C4' energy: -71.486 flat angles P-C4'-P energy: -43.958 tors. eta vs tors. theta energy: -84.024 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -1090.982834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.982834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.831740 (E_RNA) where: Base-Base interactions energy: -751.683 where: short stacking energy: -316.221 Base-Backbone interact. energy: -1.257 local terms energy: -338.891017 where: bonds (distance) C4'-P energy: -66.970 bonds (distance) P-C4' energy: -66.071 flat angles C4'-P-C4' energy: -80.531 flat angles P-C4'-P energy: -38.896 tors. eta vs tors. theta energy: -86.423 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -1049.039347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.039347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.920828 (E_RNA) where: Base-Base interactions energy: -724.296 where: short stacking energy: -283.306 Base-Backbone interact. energy: -1.544 local terms energy: -325.079994 where: bonds (distance) C4'-P energy: -66.691 bonds (distance) P-C4' energy: -55.463 flat angles C4'-P-C4' energy: -78.908 flat angles P-C4'-P energy: -56.820 tors. eta vs tors. theta energy: -67.197 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -1021.156325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.156325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.367829 (E_RNA) where: Base-Base interactions energy: -719.318 where: short stacking energy: -297.588 Base-Backbone interact. energy: 1.360 local terms energy: -304.410316 where: bonds (distance) C4'-P energy: -60.129 bonds (distance) P-C4' energy: -56.208 flat angles C4'-P-C4' energy: -65.963 flat angles P-C4'-P energy: -43.274 tors. eta vs tors. theta energy: -78.837 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -1380.699609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.699609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.851378 (E_RNA) where: Base-Base interactions energy: -956.922 where: short stacking energy: -435.695 Base-Backbone interact. energy: -0.624 local terms energy: -424.304731 where: bonds (distance) C4'-P energy: -78.939 bonds (distance) P-C4' energy: -82.248 flat angles C4'-P-C4' energy: -86.675 flat angles P-C4'-P energy: -57.965 tors. eta vs tors. theta energy: -118.477 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -1313.045869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.045869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.641257 (E_RNA) where: Base-Base interactions energy: -905.983 where: short stacking energy: -402.904 Base-Backbone interact. energy: -0.809 local terms energy: -406.849898 where: bonds (distance) C4'-P energy: -78.127 bonds (distance) P-C4' energy: -80.444 flat angles C4'-P-C4' energy: -78.778 flat angles P-C4'-P energy: -56.543 tors. eta vs tors. theta energy: -112.958 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -1301.032730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.032730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.453201 (E_RNA) where: Base-Base interactions energy: -880.392 where: short stacking energy: -401.003 Base-Backbone interact. energy: -1.251 local terms energy: -420.810125 where: bonds (distance) C4'-P energy: -74.661 bonds (distance) P-C4' energy: -73.957 flat angles C4'-P-C4' energy: -91.146 flat angles P-C4'-P energy: -55.954 tors. eta vs tors. theta energy: -125.092 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -1249.283284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.283284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.837821 (E_RNA) where: Base-Base interactions energy: -867.391 where: short stacking energy: -384.492 Base-Backbone interact. energy: -0.588 local terms energy: -381.859430 where: bonds (distance) C4'-P energy: -65.355 bonds (distance) P-C4' energy: -68.364 flat angles C4'-P-C4' energy: -80.260 flat angles P-C4'-P energy: -54.985 tors. eta vs tors. theta energy: -112.895 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -1213.784477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.784477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.542232 (E_RNA) where: Base-Base interactions energy: -834.166 where: short stacking energy: -357.412 Base-Backbone interact. energy: -0.657 local terms energy: -379.719831 where: bonds (distance) C4'-P energy: -59.626 bonds (distance) P-C4' energy: -75.602 flat angles C4'-P-C4' energy: -74.608 flat angles P-C4'-P energy: -55.079 tors. eta vs tors. theta energy: -114.804 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -1126.948770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.948770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.853123 (E_RNA) where: Base-Base interactions energy: -780.631 where: short stacking energy: -328.694 Base-Backbone interact. energy: 0.560 local terms energy: -347.781735 where: bonds (distance) C4'-P energy: -66.136 bonds (distance) P-C4' energy: -69.681 flat angles C4'-P-C4' energy: -74.399 flat angles P-C4'-P energy: -49.803 tors. eta vs tors. theta energy: -87.763 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -1108.111603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.111603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.879445 (E_RNA) where: Base-Base interactions energy: -779.504 where: short stacking energy: -337.257 Base-Backbone interact. energy: 2.182 local terms energy: -331.558008 where: bonds (distance) C4'-P energy: -58.966 bonds (distance) P-C4' energy: -62.440 flat angles C4'-P-C4' energy: -77.976 flat angles P-C4'-P energy: -44.888 tors. eta vs tors. theta energy: -87.288 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -1078.269873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.269873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.164329 (E_RNA) where: Base-Base interactions energy: -741.690 where: short stacking energy: -320.553 Base-Backbone interact. energy: -1.423 local terms energy: -336.051708 where: bonds (distance) C4'-P energy: -49.339 bonds (distance) P-C4' energy: -64.809 flat angles C4'-P-C4' energy: -86.519 flat angles P-C4'-P energy: -47.498 tors. eta vs tors. theta energy: -87.887 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -1007.609926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.609926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.911484 (E_RNA) where: Base-Base interactions energy: -704.190 where: short stacking energy: -262.645 Base-Backbone interact. energy: -1.656 local terms energy: -303.065729 where: bonds (distance) C4'-P energy: -65.567 bonds (distance) P-C4' energy: -58.588 flat angles C4'-P-C4' energy: -65.566 flat angles P-C4'-P energy: -47.781 tors. eta vs tors. theta energy: -65.563 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -1016.258037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.258037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.959294 (E_RNA) where: Base-Base interactions energy: -698.287 where: short stacking energy: -274.527 Base-Backbone interact. energy: -2.448 local terms energy: -317.224442 where: bonds (distance) C4'-P energy: -62.719 bonds (distance) P-C4' energy: -69.649 flat angles C4'-P-C4' energy: -77.073 flat angles P-C4'-P energy: -40.061 tors. eta vs tors. theta energy: -67.722 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -1376.631227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.631227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.288093 (E_RNA) where: Base-Base interactions energy: -934.637 where: short stacking energy: -426.794 Base-Backbone interact. energy: -0.433 local terms energy: -442.218348 where: bonds (distance) C4'-P energy: -82.168 bonds (distance) P-C4' energy: -70.058 flat angles C4'-P-C4' energy: -96.121 flat angles P-C4'-P energy: -59.856 tors. eta vs tors. theta energy: -134.015 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -1331.789873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.789873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.119321 (E_RNA) where: Base-Base interactions energy: -906.571 where: short stacking energy: -415.312 Base-Backbone interact. energy: -1.812 local terms energy: -423.735748 where: bonds (distance) C4'-P energy: -72.371 bonds (distance) P-C4' energy: -73.261 flat angles C4'-P-C4' energy: -91.760 flat angles P-C4'-P energy: -64.882 tors. eta vs tors. theta energy: -121.462 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -1298.040960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.040960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.033713 (E_RNA) where: Base-Base interactions energy: -899.335 where: short stacking energy: -415.919 Base-Backbone interact. energy: 0.786 local terms energy: -400.485183 where: bonds (distance) C4'-P energy: -65.646 bonds (distance) P-C4' energy: -71.174 flat angles C4'-P-C4' energy: -78.184 flat angles P-C4'-P energy: -62.804 tors. eta vs tors. theta energy: -122.677 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -1250.684804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.684804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.548650 (E_RNA) where: Base-Base interactions energy: -866.046 where: short stacking energy: -389.156 Base-Backbone interact. energy: -2.809 local terms energy: -383.693464 where: bonds (distance) C4'-P energy: -71.338 bonds (distance) P-C4' energy: -59.556 flat angles C4'-P-C4' energy: -78.181 flat angles P-C4'-P energy: -58.794 tors. eta vs tors. theta energy: -115.824 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -1183.377940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.377940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.818983 (E_RNA) where: Base-Base interactions energy: -798.149 where: short stacking energy: -332.855 Base-Backbone interact. energy: -1.616 local terms energy: -384.054070 where: bonds (distance) C4'-P energy: -70.334 bonds (distance) P-C4' energy: -76.725 flat angles C4'-P-C4' energy: -84.715 flat angles P-C4'-P energy: -57.373 tors. eta vs tors. theta energy: -94.907 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -1171.308923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.308923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.173730 (E_RNA) where: Base-Base interactions energy: -809.605 where: short stacking energy: -355.752 Base-Backbone interact. energy: 0.120 local terms energy: -362.689176 where: bonds (distance) C4'-P energy: -68.529 bonds (distance) P-C4' energy: -61.979 flat angles C4'-P-C4' energy: -81.740 flat angles P-C4'-P energy: -45.244 tors. eta vs tors. theta energy: -105.197 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -1114.983709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.983709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.960665 (E_RNA) where: Base-Base interactions energy: -762.916 where: short stacking energy: -328.837 Base-Backbone interact. energy: -1.090 local terms energy: -351.954585 where: bonds (distance) C4'-P energy: -68.695 bonds (distance) P-C4' energy: -71.496 flat angles C4'-P-C4' energy: -74.327 flat angles P-C4'-P energy: -51.471 tors. eta vs tors. theta energy: -85.965 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -1058.984423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.984423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.759201 (E_RNA) where: Base-Base interactions energy: -737.101 where: short stacking energy: -307.494 Base-Backbone interact. energy: -0.765 local terms energy: -322.893396 where: bonds (distance) C4'-P energy: -48.658 bonds (distance) P-C4' energy: -65.545 flat angles C4'-P-C4' energy: -69.939 flat angles P-C4'-P energy: -53.831 tors. eta vs tors. theta energy: -84.920 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -1031.719573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.719573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.627972 (E_RNA) where: Base-Base interactions energy: -732.913 where: short stacking energy: -309.656 Base-Backbone interact. energy: -1.052 local terms energy: -298.662921 where: bonds (distance) C4'-P energy: -58.762 bonds (distance) P-C4' energy: -50.250 flat angles C4'-P-C4' energy: -72.315 flat angles P-C4'-P energy: -38.366 tors. eta vs tors. theta energy: -78.971 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -1010.911512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.911512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.149979 (E_RNA) where: Base-Base interactions energy: -721.092 where: short stacking energy: -278.125 Base-Backbone interact. energy: -1.112 local terms energy: -294.945476 where: bonds (distance) C4'-P energy: -60.843 bonds (distance) P-C4' energy: -49.706 flat angles C4'-P-C4' energy: -64.214 flat angles P-C4'-P energy: -48.508 tors. eta vs tors. theta energy: -71.675 Dist. restrs. and SS energy: 6.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -1377.869926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.869926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.735663 (E_RNA) where: Base-Base interactions energy: -958.896 where: short stacking energy: -440.044 Base-Backbone interact. energy: 0.569 local terms energy: -420.409305 where: bonds (distance) C4'-P energy: -74.105 bonds (distance) P-C4' energy: -71.378 flat angles C4'-P-C4' energy: -92.185 flat angles P-C4'-P energy: -59.074 tors. eta vs tors. theta energy: -123.667 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -1304.363128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.363128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.921330 (E_RNA) where: Base-Base interactions energy: -882.786 where: short stacking energy: -409.349 Base-Backbone interact. energy: -0.269 local terms energy: -421.866106 where: bonds (distance) C4'-P energy: -73.689 bonds (distance) P-C4' energy: -81.474 flat angles C4'-P-C4' energy: -87.791 flat angles P-C4'-P energy: -58.222 tors. eta vs tors. theta energy: -120.691 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -1285.410963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.410963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.299572 (E_RNA) where: Base-Base interactions energy: -856.608 where: short stacking energy: -385.756 Base-Backbone interact. energy: -1.260 local terms energy: -429.431423 where: bonds (distance) C4'-P energy: -73.569 bonds (distance) P-C4' energy: -82.948 flat angles C4'-P-C4' energy: -87.393 flat angles P-C4'-P energy: -62.974 tors. eta vs tors. theta energy: -122.548 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -1259.854930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.854930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.535038 (E_RNA) where: Base-Base interactions energy: -872.902 where: short stacking energy: -373.762 Base-Backbone interact. energy: 1.111 local terms energy: -388.743896 where: bonds (distance) C4'-P energy: -60.751 bonds (distance) P-C4' energy: -69.831 flat angles C4'-P-C4' energy: -82.149 flat angles P-C4'-P energy: -64.919 tors. eta vs tors. theta energy: -111.093 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -1215.721985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.721985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.832360 (E_RNA) where: Base-Base interactions energy: -819.888 where: short stacking energy: -369.399 Base-Backbone interact. energy: -0.376 local terms energy: -396.567606 where: bonds (distance) C4'-P energy: -73.863 bonds (distance) P-C4' energy: -75.041 flat angles C4'-P-C4' energy: -83.074 flat angles P-C4'-P energy: -61.970 tors. eta vs tors. theta energy: -102.619 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -1169.834211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.834211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.468630 (E_RNA) where: Base-Base interactions energy: -806.597 where: short stacking energy: -346.936 Base-Backbone interact. energy: -1.186 local terms energy: -362.685098 where: bonds (distance) C4'-P energy: -69.185 bonds (distance) P-C4' energy: -58.225 flat angles C4'-P-C4' energy: -81.457 flat angles P-C4'-P energy: -49.845 tors. eta vs tors. theta energy: -103.972 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -1116.375828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.375828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.107351 (E_RNA) where: Base-Base interactions energy: -788.489 where: short stacking energy: -328.254 Base-Backbone interact. energy: -0.524 local terms energy: -328.094103 where: bonds (distance) C4'-P energy: -65.459 bonds (distance) P-C4' energy: -43.479 flat angles C4'-P-C4' energy: -82.782 flat angles P-C4'-P energy: -46.901 tors. eta vs tors. theta energy: -89.472 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -1066.021588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.021588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.798889 (E_RNA) where: Base-Base interactions energy: -739.378 where: short stacking energy: -317.374 Base-Backbone interact. energy: -0.935 local terms energy: -326.485353 where: bonds (distance) C4'-P energy: -56.725 bonds (distance) P-C4' energy: -61.299 flat angles C4'-P-C4' energy: -72.757 flat angles P-C4'-P energy: -43.886 tors. eta vs tors. theta energy: -91.819 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -1042.160968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.160968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.907934 (E_RNA) where: Base-Base interactions energy: -731.245 where: short stacking energy: -289.878 Base-Backbone interact. energy: -1.617 local terms energy: -310.045353 where: bonds (distance) C4'-P energy: -51.907 bonds (distance) P-C4' energy: -62.793 flat angles C4'-P-C4' energy: -71.490 flat angles P-C4'-P energy: -52.342 tors. eta vs tors. theta energy: -71.513 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -1033.295627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.295627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.300898 (E_RNA) where: Base-Base interactions energy: -737.028 where: short stacking energy: -306.843 Base-Backbone interact. energy: 0.757 local terms energy: -298.029350 where: bonds (distance) C4'-P energy: -59.089 bonds (distance) P-C4' energy: -61.853 flat angles C4'-P-C4' energy: -62.058 flat angles P-C4'-P energy: -39.757 tors. eta vs tors. theta energy: -75.272 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -1402.928992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.928992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.330833 (E_RNA) where: Base-Base interactions energy: -956.633 where: short stacking energy: -443.253 Base-Backbone interact. energy: -1.952 local terms energy: -444.746584 where: bonds (distance) C4'-P energy: -72.721 bonds (distance) P-C4' energy: -82.956 flat angles C4'-P-C4' energy: -94.559 flat angles P-C4'-P energy: -60.853 tors. eta vs tors. theta energy: -133.658 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -1330.306460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.306460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.729558 (E_RNA) where: Base-Base interactions energy: -910.403 where: short stacking energy: -419.561 Base-Backbone interact. energy: -1.278 local terms energy: -419.048443 where: bonds (distance) C4'-P energy: -73.183 bonds (distance) P-C4' energy: -74.270 flat angles C4'-P-C4' energy: -85.788 flat angles P-C4'-P energy: -65.450 tors. eta vs tors. theta energy: -120.357 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -1293.235747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.235747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.308956 (E_RNA) where: Base-Base interactions energy: -886.020 where: short stacking energy: -405.413 Base-Backbone interact. energy: -1.066 local terms energy: -407.223301 where: bonds (distance) C4'-P energy: -75.052 bonds (distance) P-C4' energy: -69.073 flat angles C4'-P-C4' energy: -85.055 flat angles P-C4'-P energy: -58.919 tors. eta vs tors. theta energy: -119.124 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -1255.138926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.138926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.859906 (E_RNA) where: Base-Base interactions energy: -844.248 where: short stacking energy: -375.242 Base-Backbone interact. energy: -0.658 local terms energy: -410.954117 where: bonds (distance) C4'-P energy: -72.233 bonds (distance) P-C4' energy: -73.728 flat angles C4'-P-C4' energy: -88.053 flat angles P-C4'-P energy: -67.472 tors. eta vs tors. theta energy: -109.469 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -1218.622862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.622862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.632193 (E_RNA) where: Base-Base interactions energy: -843.255 where: short stacking energy: -381.646 Base-Backbone interact. energy: -2.639 local terms energy: -373.738478 where: bonds (distance) C4'-P energy: -62.943 bonds (distance) P-C4' energy: -59.024 flat angles C4'-P-C4' energy: -86.234 flat angles P-C4'-P energy: -55.137 tors. eta vs tors. theta energy: -110.401 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -1129.836690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.836690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.609491 (E_RNA) where: Base-Base interactions energy: -781.715 where: short stacking energy: -328.593 Base-Backbone interact. energy: -0.944 local terms energy: -347.950587 where: bonds (distance) C4'-P energy: -75.215 bonds (distance) P-C4' energy: -62.278 flat angles C4'-P-C4' energy: -76.130 flat angles P-C4'-P energy: -49.866 tors. eta vs tors. theta energy: -84.461 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -1092.974993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.974993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.124128 (E_RNA) where: Base-Base interactions energy: -771.002 where: short stacking energy: -305.856 Base-Backbone interact. energy: -0.400 local terms energy: -322.722975 where: bonds (distance) C4'-P energy: -66.482 bonds (distance) P-C4' energy: -72.755 flat angles C4'-P-C4' energy: -61.509 flat angles P-C4'-P energy: -47.490 tors. eta vs tors. theta energy: -74.486 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -1118.013661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.013661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.513428 (E_RNA) where: Base-Base interactions energy: -768.304 where: short stacking energy: -335.557 Base-Backbone interact. energy: -1.267 local terms energy: -348.943004 where: bonds (distance) C4'-P energy: -63.261 bonds (distance) P-C4' energy: -64.724 flat angles C4'-P-C4' energy: -79.004 flat angles P-C4'-P energy: -48.505 tors. eta vs tors. theta energy: -93.449 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -1062.720806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.720806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.488881 (E_RNA) where: Base-Base interactions energy: -733.451 where: short stacking energy: -304.537 Base-Backbone interact. energy: -0.691 local terms energy: -329.346888 where: bonds (distance) C4'-P energy: -62.942 bonds (distance) P-C4' energy: -70.607 flat angles C4'-P-C4' energy: -66.127 flat angles P-C4'-P energy: -47.029 tors. eta vs tors. theta energy: -82.641 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -1019.756094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.756094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.740768 (E_RNA) where: Base-Base interactions energy: -703.295 where: short stacking energy: -290.777 Base-Backbone interact. energy: 5.818 local terms energy: -323.264166 where: bonds (distance) C4'-P energy: -55.998 bonds (distance) P-C4' energy: -70.332 flat angles C4'-P-C4' energy: -67.443 flat angles P-C4'-P energy: -50.004 tors. eta vs tors. theta energy: -79.487 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -1402.267116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.267116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.832521 (E_RNA) where: Base-Base interactions energy: -962.914 where: short stacking energy: -438.773 Base-Backbone interact. energy: -0.379 local terms energy: -439.539447 where: bonds (distance) C4'-P energy: -68.999 bonds (distance) P-C4' energy: -78.963 flat angles C4'-P-C4' energy: -85.053 flat angles P-C4'-P energy: -72.191 tors. eta vs tors. theta energy: -134.333 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -1326.169729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.169729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.651940 (E_RNA) where: Base-Base interactions energy: -918.837 where: short stacking energy: -404.740 Base-Backbone interact. energy: 1.631 local terms energy: -410.445416 where: bonds (distance) C4'-P energy: -68.063 bonds (distance) P-C4' energy: -77.376 flat angles C4'-P-C4' energy: -86.729 flat angles P-C4'-P energy: -54.317 tors. eta vs tors. theta energy: -123.960 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -1281.352120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.352120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.189602 (E_RNA) where: Base-Base interactions energy: -877.113 where: short stacking energy: -403.096 Base-Backbone interact. energy: -0.013 local terms energy: -405.063734 where: bonds (distance) C4'-P energy: -62.533 bonds (distance) P-C4' energy: -71.285 flat angles C4'-P-C4' energy: -86.773 flat angles P-C4'-P energy: -60.266 tors. eta vs tors. theta energy: -124.206 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -1270.048503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.048503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.880404 (E_RNA) where: Base-Base interactions energy: -864.243 where: short stacking energy: -379.175 Base-Backbone interact. energy: -2.198 local terms energy: -404.438726 where: bonds (distance) C4'-P energy: -61.385 bonds (distance) P-C4' energy: -76.722 flat angles C4'-P-C4' energy: -91.355 flat angles P-C4'-P energy: -58.927 tors. eta vs tors. theta energy: -116.049 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -1236.758045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.758045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.561663 (E_RNA) where: Base-Base interactions energy: -860.356 where: short stacking energy: -393.111 Base-Backbone interact. energy: -0.476 local terms energy: -376.729270 where: bonds (distance) C4'-P energy: -64.864 bonds (distance) P-C4' energy: -66.642 flat angles C4'-P-C4' energy: -76.150 flat angles P-C4'-P energy: -53.362 tors. eta vs tors. theta energy: -115.711 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -1139.837433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.837433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.973945 (E_RNA) where: Base-Base interactions energy: -791.506 where: short stacking energy: -330.212 Base-Backbone interact. energy: -0.281 local terms energy: -349.187498 where: bonds (distance) C4'-P energy: -60.497 bonds (distance) P-C4' energy: -80.162 flat angles C4'-P-C4' energy: -78.604 flat angles P-C4'-P energy: -36.525 tors. eta vs tors. theta energy: -93.399 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -1147.012527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.012527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.189129 (E_RNA) where: Base-Base interactions energy: -790.474 where: short stacking energy: -340.941 Base-Backbone interact. energy: 1.927 local terms energy: -359.641907 where: bonds (distance) C4'-P energy: -68.540 bonds (distance) P-C4' energy: -69.068 flat angles C4'-P-C4' energy: -74.725 flat angles P-C4'-P energy: -46.214 tors. eta vs tors. theta energy: -101.095 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -1069.062936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.062936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.097065 (E_RNA) where: Base-Base interactions energy: -751.680 where: short stacking energy: -307.240 Base-Backbone interact. energy: -1.538 local terms energy: -316.879255 where: bonds (distance) C4'-P energy: -57.457 bonds (distance) P-C4' energy: -64.998 flat angles C4'-P-C4' energy: -75.398 flat angles P-C4'-P energy: -35.225 tors. eta vs tors. theta energy: -83.802 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -1056.739443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.739443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.228873 (E_RNA) where: Base-Base interactions energy: -734.333 where: short stacking energy: -302.045 Base-Backbone interact. energy: 0.392 local terms energy: -324.287950 where: bonds (distance) C4'-P energy: -58.509 bonds (distance) P-C4' energy: -69.038 flat angles C4'-P-C4' energy: -73.675 flat angles P-C4'-P energy: -39.560 tors. eta vs tors. theta energy: -83.507 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -1036.815888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.815888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.682188 (E_RNA) where: Base-Base interactions energy: -715.784 where: short stacking energy: -280.560 Base-Backbone interact. energy: 1.324 local terms energy: -323.222508 where: bonds (distance) C4'-P energy: -59.665 bonds (distance) P-C4' energy: -65.693 flat angles C4'-P-C4' energy: -72.487 flat angles P-C4'-P energy: -44.073 tors. eta vs tors. theta energy: -81.304 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -1416.186254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.186254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.363818 (E_RNA) where: Base-Base interactions energy: -960.493 where: short stacking energy: -433.610 Base-Backbone interact. energy: 0.155 local terms energy: -456.026089 where: bonds (distance) C4'-P energy: -76.699 bonds (distance) P-C4' energy: -83.453 flat angles C4'-P-C4' energy: -89.414 flat angles P-C4'-P energy: -70.227 tors. eta vs tors. theta energy: -136.233 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -1326.234497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.234497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.417099 (E_RNA) where: Base-Base interactions energy: -913.164 where: short stacking energy: -410.180 Base-Backbone interact. energy: 0.695 local terms energy: -414.947607 where: bonds (distance) C4'-P energy: -76.055 bonds (distance) P-C4' energy: -66.705 flat angles C4'-P-C4' energy: -89.377 flat angles P-C4'-P energy: -62.451 tors. eta vs tors. theta energy: -120.360 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -1284.076146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.076146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.371773 (E_RNA) where: Base-Base interactions energy: -885.695 where: short stacking energy: -401.699 Base-Backbone interact. energy: -2.202 local terms energy: -396.474609 where: bonds (distance) C4'-P energy: -64.909 bonds (distance) P-C4' energy: -72.041 flat angles C4'-P-C4' energy: -85.507 flat angles P-C4'-P energy: -54.687 tors. eta vs tors. theta energy: -119.331 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -1261.014989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.014989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.420105 (E_RNA) where: Base-Base interactions energy: -864.583 where: short stacking energy: -369.852 Base-Backbone interact. energy: -1.682 local terms energy: -395.154441 where: bonds (distance) C4'-P energy: -77.287 bonds (distance) P-C4' energy: -70.896 flat angles C4'-P-C4' energy: -85.454 flat angles P-C4'-P energy: -51.511 tors. eta vs tors. theta energy: -110.006 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -1209.932827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.932827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.981746 (E_RNA) where: Base-Base interactions energy: -841.648 where: short stacking energy: -374.244 Base-Backbone interact. energy: 2.594 local terms energy: -371.927948 where: bonds (distance) C4'-P energy: -65.629 bonds (distance) P-C4' energy: -66.692 flat angles C4'-P-C4' energy: -75.796 flat angles P-C4'-P energy: -62.843 tors. eta vs tors. theta energy: -100.968 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -1184.764477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.764477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.296992 (E_RNA) where: Base-Base interactions energy: -813.794 where: short stacking energy: -362.485 Base-Backbone interact. energy: -0.166 local terms energy: -371.337480 where: bonds (distance) C4'-P energy: -64.912 bonds (distance) P-C4' energy: -62.330 flat angles C4'-P-C4' energy: -77.441 flat angles P-C4'-P energy: -66.608 tors. eta vs tors. theta energy: -100.046 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -1124.853093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.853093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.812547 (E_RNA) where: Base-Base interactions energy: -787.420 where: short stacking energy: -337.114 Base-Backbone interact. energy: -0.523 local terms energy: -337.868992 where: bonds (distance) C4'-P energy: -66.448 bonds (distance) P-C4' energy: -64.611 flat angles C4'-P-C4' energy: -75.913 flat angles P-C4'-P energy: -37.987 tors. eta vs tors. theta energy: -92.909 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -1114.721638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.721638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.819904 (E_RNA) where: Base-Base interactions energy: -753.000 where: short stacking energy: -320.150 Base-Backbone interact. energy: -1.657 local terms energy: -361.162832 where: bonds (distance) C4'-P energy: -52.957 bonds (distance) P-C4' energy: -71.852 flat angles C4'-P-C4' energy: -80.365 flat angles P-C4'-P energy: -51.867 tors. eta vs tors. theta energy: -104.123 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -1050.759836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.759836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.406190 (E_RNA) where: Base-Base interactions energy: -736.659 where: short stacking energy: -304.640 Base-Backbone interact. energy: 3.554 local terms energy: -319.300338 where: bonds (distance) C4'-P energy: -52.060 bonds (distance) P-C4' energy: -66.100 flat angles C4'-P-C4' energy: -73.230 flat angles P-C4'-P energy: -42.839 tors. eta vs tors. theta energy: -85.071 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -1016.947359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.947359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.503339 (E_RNA) where: Base-Base interactions energy: -712.166 where: short stacking energy: -296.800 Base-Backbone interact. energy: -1.162 local terms energy: -304.175316 where: bonds (distance) C4'-P energy: -36.494 bonds (distance) P-C4' energy: -69.227 flat angles C4'-P-C4' energy: -63.457 flat angles P-C4'-P energy: -54.410 tors. eta vs tors. theta energy: -80.588 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -1387.147504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.147504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.733439 (E_RNA) where: Base-Base interactions energy: -951.141 where: short stacking energy: -416.846 Base-Backbone interact. energy: 2.597 local terms energy: -439.189301 where: bonds (distance) C4'-P energy: -84.357 bonds (distance) P-C4' energy: -88.204 flat angles C4'-P-C4' energy: -86.431 flat angles P-C4'-P energy: -60.751 tors. eta vs tors. theta energy: -119.447 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -1308.263450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.263450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.130097 (E_RNA) where: Base-Base interactions energy: -899.041 where: short stacking energy: -390.404 Base-Backbone interact. energy: 1.176 local terms energy: -411.265414 where: bonds (distance) C4'-P energy: -71.634 bonds (distance) P-C4' energy: -79.700 flat angles C4'-P-C4' energy: -88.500 flat angles P-C4'-P energy: -53.933 tors. eta vs tors. theta energy: -117.499 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -1280.081385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.081385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.928987 (E_RNA) where: Base-Base interactions energy: -879.579 where: short stacking energy: -370.662 Base-Backbone interact. energy: -1.064 local terms energy: -400.285483 where: bonds (distance) C4'-P energy: -67.913 bonds (distance) P-C4' energy: -68.190 flat angles C4'-P-C4' energy: -95.007 flat angles P-C4'-P energy: -57.460 tors. eta vs tors. theta energy: -111.715 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -1240.963600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.963600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.583225 (E_RNA) where: Base-Base interactions energy: -860.994 where: short stacking energy: -381.080 Base-Backbone interact. energy: -0.911 local terms energy: -379.677903 where: bonds (distance) C4'-P energy: -76.323 bonds (distance) P-C4' energy: -75.680 flat angles C4'-P-C4' energy: -73.344 flat angles P-C4'-P energy: -50.876 tors. eta vs tors. theta energy: -103.456 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -1213.243885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.243885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.811931 (E_RNA) where: Base-Base interactions energy: -829.559 where: short stacking energy: -363.530 Base-Backbone interact. energy: -1.090 local terms energy: -383.162650 where: bonds (distance) C4'-P energy: -78.510 bonds (distance) P-C4' energy: -64.821 flat angles C4'-P-C4' energy: -79.534 flat angles P-C4'-P energy: -54.965 tors. eta vs tors. theta energy: -105.333 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -1210.619417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.619417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.400744 (E_RNA) where: Base-Base interactions energy: -836.553 where: short stacking energy: -359.231 Base-Backbone interact. energy: 0.148 local terms energy: -374.995555 where: bonds (distance) C4'-P energy: -77.355 bonds (distance) P-C4' energy: -67.868 flat angles C4'-P-C4' energy: -79.304 flat angles P-C4'-P energy: -41.144 tors. eta vs tors. theta energy: -109.324 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -1112.770406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.770406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.042654 (E_RNA) where: Base-Base interactions energy: -781.872 where: short stacking energy: -344.490 Base-Backbone interact. energy: -1.848 local terms energy: -330.321956 where: bonds (distance) C4'-P energy: -61.725 bonds (distance) P-C4' energy: -63.480 flat angles C4'-P-C4' energy: -66.486 flat angles P-C4'-P energy: -46.726 tors. eta vs tors. theta energy: -91.906 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -1075.040307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.040307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.182781 (E_RNA) where: Base-Base interactions energy: -757.424 where: short stacking energy: -330.343 Base-Backbone interact. energy: -0.373 local terms energy: -318.385648 where: bonds (distance) C4'-P energy: -53.662 bonds (distance) P-C4' energy: -71.741 flat angles C4'-P-C4' energy: -62.493 flat angles P-C4'-P energy: -45.714 tors. eta vs tors. theta energy: -84.776 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -1053.064573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.064573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.860155 (E_RNA) where: Base-Base interactions energy: -732.878 where: short stacking energy: -291.734 Base-Backbone interact. energy: -2.290 local terms energy: -318.692711 where: bonds (distance) C4'-P energy: -57.198 bonds (distance) P-C4' energy: -66.922 flat angles C4'-P-C4' energy: -70.820 flat angles P-C4'-P energy: -49.348 tors. eta vs tors. theta energy: -74.405 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -1020.055579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.055579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.745784 (E_RNA) where: Base-Base interactions energy: -714.399 where: short stacking energy: -289.252 Base-Backbone interact. energy: -0.078 local terms energy: -306.268329 where: bonds (distance) C4'-P energy: -53.881 bonds (distance) P-C4' energy: -70.927 flat angles C4'-P-C4' energy: -65.137 flat angles P-C4'-P energy: -45.593 tors. eta vs tors. theta energy: -70.731 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -1373.382354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.382354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.713371 (E_RNA) where: Base-Base interactions energy: -928.140 where: short stacking energy: -420.102 Base-Backbone interact. energy: 0.462 local terms energy: -446.035321 where: bonds (distance) C4'-P energy: -81.589 bonds (distance) P-C4' energy: -81.622 flat angles C4'-P-C4' energy: -94.590 flat angles P-C4'-P energy: -60.718 tors. eta vs tors. theta energy: -127.517 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -1332.206826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.206826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.698035 (E_RNA) where: Base-Base interactions energy: -922.193 where: short stacking energy: -393.833 Base-Backbone interact. energy: 0.275 local terms energy: -411.780090 where: bonds (distance) C4'-P energy: -59.573 bonds (distance) P-C4' energy: -85.554 flat angles C4'-P-C4' energy: -84.460 flat angles P-C4'-P energy: -64.625 tors. eta vs tors. theta energy: -117.568 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -1296.893154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.893154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.206220 (E_RNA) where: Base-Base interactions energy: -888.779 where: short stacking energy: -409.751 Base-Backbone interact. energy: -0.760 local terms energy: -408.666879 where: bonds (distance) C4'-P energy: -73.809 bonds (distance) P-C4' energy: -75.153 flat angles C4'-P-C4' energy: -82.210 flat angles P-C4'-P energy: -57.447 tors. eta vs tors. theta energy: -120.048 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -1279.978725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.978725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.182139 (E_RNA) where: Base-Base interactions energy: -885.901 where: short stacking energy: -378.504 Base-Backbone interact. energy: -0.498 local terms energy: -393.783624 where: bonds (distance) C4'-P energy: -65.234 bonds (distance) P-C4' energy: -67.915 flat angles C4'-P-C4' energy: -82.612 flat angles P-C4'-P energy: -60.433 tors. eta vs tors. theta energy: -117.589 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -1196.673957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.673957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.265317 (E_RNA) where: Base-Base interactions energy: -821.505 where: short stacking energy: -344.241 Base-Backbone interact. energy: 2.392 local terms energy: -378.151912 where: bonds (distance) C4'-P energy: -67.484 bonds (distance) P-C4' energy: -73.702 flat angles C4'-P-C4' energy: -78.451 flat angles P-C4'-P energy: -59.435 tors. eta vs tors. theta energy: -99.080 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -1206.745909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.745909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.340421 (E_RNA) where: Base-Base interactions energy: -845.333 where: short stacking energy: -350.897 Base-Backbone interact. energy: -0.906 local terms energy: -361.101780 where: bonds (distance) C4'-P energy: -57.626 bonds (distance) P-C4' energy: -70.101 flat angles C4'-P-C4' energy: -74.022 flat angles P-C4'-P energy: -51.988 tors. eta vs tors. theta energy: -107.365 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -1084.066230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.066230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.632332 (E_RNA) where: Base-Base interactions energy: -750.184 where: short stacking energy: -304.592 Base-Backbone interact. energy: -1.965 local terms energy: -332.482736 where: bonds (distance) C4'-P energy: -64.815 bonds (distance) P-C4' energy: -71.681 flat angles C4'-P-C4' energy: -70.110 flat angles P-C4'-P energy: -43.395 tors. eta vs tors. theta energy: -82.482 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -1080.366594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.366594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.314278 (E_RNA) where: Base-Base interactions energy: -748.311 where: short stacking energy: -312.638 Base-Backbone interact. energy: 0.180 local terms energy: -333.182858 where: bonds (distance) C4'-P energy: -71.616 bonds (distance) P-C4' energy: -58.850 flat angles C4'-P-C4' energy: -70.039 flat angles P-C4'-P energy: -47.477 tors. eta vs tors. theta energy: -85.200 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -1052.025535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.025535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.876649 (E_RNA) where: Base-Base interactions energy: -739.677 where: short stacking energy: -305.325 Base-Backbone interact. energy: -1.008 local terms energy: -312.191837 where: bonds (distance) C4'-P energy: -56.058 bonds (distance) P-C4' energy: -53.885 flat angles C4'-P-C4' energy: -78.646 flat angles P-C4'-P energy: -44.292 tors. eta vs tors. theta energy: -79.311 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -1018.205310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.205310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.941732 (E_RNA) where: Base-Base interactions energy: -715.607 where: short stacking energy: -288.744 Base-Backbone interact. energy: 2.040 local terms energy: -305.374508 where: bonds (distance) C4'-P energy: -60.454 bonds (distance) P-C4' energy: -61.284 flat angles C4'-P-C4' energy: -61.778 flat angles P-C4'-P energy: -52.287 tors. eta vs tors. theta energy: -69.571 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -1372.149333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.149333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.539102 (E_RNA) where: Base-Base interactions energy: -949.973 where: short stacking energy: -425.379 Base-Backbone interact. energy: -1.326 local terms energy: -422.239970 where: bonds (distance) C4'-P energy: -65.907 bonds (distance) P-C4' energy: -83.120 flat angles C4'-P-C4' energy: -82.093 flat angles P-C4'-P energy: -66.525 tors. eta vs tors. theta energy: -124.595 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -1326.736370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.736370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.438424 (E_RNA) where: Base-Base interactions energy: -909.810 where: short stacking energy: -395.913 Base-Backbone interact. energy: -0.701 local terms energy: -418.927605 where: bonds (distance) C4'-P energy: -70.051 bonds (distance) P-C4' energy: -89.989 flat angles C4'-P-C4' energy: -81.266 flat angles P-C4'-P energy: -53.163 tors. eta vs tors. theta energy: -124.458 Dist. restrs. and SS energy: 2.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -1280.476375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.476375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.466234 (E_RNA) where: Base-Base interactions energy: -866.751 where: short stacking energy: -371.600 Base-Backbone interact. energy: -0.426 local terms energy: -414.289210 where: bonds (distance) C4'-P energy: -67.281 bonds (distance) P-C4' energy: -77.534 flat angles C4'-P-C4' energy: -85.652 flat angles P-C4'-P energy: -72.501 tors. eta vs tors. theta energy: -111.322 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -1225.520141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.520141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.469437 (E_RNA) where: Base-Base interactions energy: -840.682 where: short stacking energy: -368.312 Base-Backbone interact. energy: -0.234 local terms energy: -385.553052 where: bonds (distance) C4'-P energy: -65.152 bonds (distance) P-C4' energy: -69.653 flat angles C4'-P-C4' energy: -84.589 flat angles P-C4'-P energy: -65.110 tors. eta vs tors. theta energy: -101.049 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -1199.202197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.202197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.800987 (E_RNA) where: Base-Base interactions energy: -838.016 where: short stacking energy: -349.045 Base-Backbone interact. energy: 2.205 local terms energy: -363.989674 where: bonds (distance) C4'-P energy: -61.557 bonds (distance) P-C4' energy: -69.750 flat angles C4'-P-C4' energy: -78.744 flat angles P-C4'-P energy: -45.972 tors. eta vs tors. theta energy: -107.966 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -1170.062879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.062879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.875173 (E_RNA) where: Base-Base interactions energy: -807.138 where: short stacking energy: -347.954 Base-Backbone interact. energy: -0.165 local terms energy: -363.572578 where: bonds (distance) C4'-P energy: -60.409 bonds (distance) P-C4' energy: -65.496 flat angles C4'-P-C4' energy: -75.245 flat angles P-C4'-P energy: -54.452 tors. eta vs tors. theta energy: -107.971 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -1127.361668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.361668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.875049 (E_RNA) where: Base-Base interactions energy: -781.738 where: short stacking energy: -315.182 Base-Backbone interact. energy: -1.697 local terms energy: -344.439369 where: bonds (distance) C4'-P energy: -68.632 bonds (distance) P-C4' energy: -68.393 flat angles C4'-P-C4' energy: -73.018 flat angles P-C4'-P energy: -54.210 tors. eta vs tors. theta energy: -80.186 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -1114.934970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.934970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.602004 (E_RNA) where: Base-Base interactions energy: -780.009 where: short stacking energy: -326.767 Base-Backbone interact. energy: -1.004 local terms energy: -334.588721 where: bonds (distance) C4'-P energy: -60.065 bonds (distance) P-C4' energy: -64.307 flat angles C4'-P-C4' energy: -73.005 flat angles P-C4'-P energy: -50.098 tors. eta vs tors. theta energy: -87.114 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -1063.241813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.241813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.609144 (E_RNA) where: Base-Base interactions energy: -743.705 where: short stacking energy: -316.400 Base-Backbone interact. energy: -0.722 local terms energy: -320.182229 where: bonds (distance) C4'-P energy: -54.373 bonds (distance) P-C4' energy: -59.224 flat angles C4'-P-C4' energy: -70.982 flat angles P-C4'-P energy: -46.814 tors. eta vs tors. theta energy: -88.789 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -1015.341827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.341827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.565308 (E_RNA) where: Base-Base interactions energy: -712.020 where: short stacking energy: -288.998 Base-Backbone interact. energy: -0.821 local terms energy: -303.724471 where: bonds (distance) C4'-P energy: -47.245 bonds (distance) P-C4' energy: -66.563 flat angles C4'-P-C4' energy: -60.011 flat angles P-C4'-P energy: -49.375 tors. eta vs tors. theta energy: -80.530 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -1389.226662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.226662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.632424 (E_RNA) where: Base-Base interactions energy: -961.085 where: short stacking energy: -411.518 Base-Backbone interact. energy: -0.365 local terms energy: -428.183005 where: bonds (distance) C4'-P energy: -76.464 bonds (distance) P-C4' energy: -80.506 flat angles C4'-P-C4' energy: -86.843 flat angles P-C4'-P energy: -64.098 tors. eta vs tors. theta energy: -120.271 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -1325.104199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.104199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.744379 (E_RNA) where: Base-Base interactions energy: -911.789 where: short stacking energy: -412.061 Base-Backbone interact. energy: -1.368 local terms energy: -412.587479 where: bonds (distance) C4'-P energy: -75.104 bonds (distance) P-C4' energy: -73.952 flat angles C4'-P-C4' energy: -84.555 flat angles P-C4'-P energy: -60.139 tors. eta vs tors. theta energy: -118.838 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -1277.270467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.270467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.281685 (E_RNA) where: Base-Base interactions energy: -897.307 where: short stacking energy: -417.184 Base-Backbone interact. energy: -2.285 local terms energy: -378.689544 where: bonds (distance) C4'-P energy: -71.041 bonds (distance) P-C4' energy: -60.837 flat angles C4'-P-C4' energy: -77.834 flat angles P-C4'-P energy: -50.643 tors. eta vs tors. theta energy: -118.334 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -1259.119501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.119501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.615760 (E_RNA) where: Base-Base interactions energy: -877.181 where: short stacking energy: -397.303 Base-Backbone interact. energy: -1.233 local terms energy: -381.201967 where: bonds (distance) C4'-P energy: -63.685 bonds (distance) P-C4' energy: -59.410 flat angles C4'-P-C4' energy: -78.950 flat angles P-C4'-P energy: -57.090 tors. eta vs tors. theta energy: -122.066 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -1198.252546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.252546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.056034 (E_RNA) where: Base-Base interactions energy: -837.550 where: short stacking energy: -365.933 Base-Backbone interact. energy: 0.522 local terms energy: -362.027956 where: bonds (distance) C4'-P energy: -68.354 bonds (distance) P-C4' energy: -63.499 flat angles C4'-P-C4' energy: -78.668 flat angles P-C4'-P energy: -47.952 tors. eta vs tors. theta energy: -103.555 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -1174.267565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.267565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.995329 (E_RNA) where: Base-Base interactions energy: -816.618 where: short stacking energy: -333.184 Base-Backbone interact. energy: -1.165 local terms energy: -357.212043 where: bonds (distance) C4'-P energy: -61.697 bonds (distance) P-C4' energy: -67.688 flat angles C4'-P-C4' energy: -84.175 flat angles P-C4'-P energy: -51.451 tors. eta vs tors. theta energy: -92.202 Dist. restrs. and SS energy: 0.728 (S_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: 501 Temperature: 1.200000 Total energy: -1090.183003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.183003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.674202 (E_RNA) where: Base-Base interactions energy: -761.398 where: short stacking energy: -314.888 Base-Backbone interact. energy: 1.042 local terms energy: -331.318539 where: bonds (distance) C4'-P energy: -65.081 bonds (distance) P-C4' energy: -55.241 flat angles C4'-P-C4' energy: -79.393 flat angles P-C4'-P energy: -45.029 tors. eta vs tors. theta energy: -86.574 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -1094.460321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.460321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.307206 (E_RNA) where: Base-Base interactions energy: -777.013 where: short stacking energy: -330.986 Base-Backbone interact. energy: -0.388 local terms energy: -317.905447 where: bonds (distance) C4'-P energy: -62.342 bonds (distance) P-C4' energy: -58.360 flat angles C4'-P-C4' energy: -58.845 flat angles P-C4'-P energy: -47.032 tors. eta vs tors. theta energy: -91.326 Dist. restrs. and SS energy: 0.847 (S_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: 501 Temperature: 1.300000 Total energy: -1051.231750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.231750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.432971 (E_RNA) where: Base-Base interactions energy: -735.818 where: short stacking energy: -292.623 Base-Backbone interact. energy: -2.416 local terms energy: -314.199261 where: bonds (distance) C4'-P energy: -63.927 bonds (distance) P-C4' energy: -71.626 flat angles C4'-P-C4' energy: -59.144 flat angles P-C4'-P energy: -41.127 tors. eta vs tors. theta energy: -78.374 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -971.830220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.830220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.892578 (E_RNA) where: Base-Base interactions energy: -698.516 where: short stacking energy: -278.178 Base-Backbone interact. energy: -1.661 local terms energy: -273.715765 where: bonds (distance) C4'-P energy: -41.888 bonds (distance) P-C4' energy: -57.007 flat angles C4'-P-C4' energy: -71.245 flat angles P-C4'-P energy: -37.059 tors. eta vs tors. theta energy: -66.518 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 5 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 58031124 moves confirmed later: 62570713 all moves confirmed: 120601837 percent of confirmed moves: 15.075230 current total energy: -1275.254208 recalc. total energy: -1275.254208 replica 8 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 72330609 moves confirmed later: 82737493 all moves confirmed: 155068102 percent of confirmed moves: 19.383513 current total energy: -1257.060717 recalc. total energy: -1257.060717 replica 4 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 67853567 moves confirmed later: 76485487 all moves confirmed: 144339054 percent of confirmed moves: 18.042382 current total energy: -1195.436366 recalc. total energy: -1195.436366 replica 3 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 62850269 moves confirmed later: 69220403 all moves confirmed: 132070672 percent of confirmed moves: 16.508834 current total energy: -1162.292206 recalc. total energy: -1162.292206 replica 1 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 71839040 moves confirmed later: 82033549 all moves confirmed: 153872589 percent of confirmed moves: 19.234074 current total energy: -1100.398714 recalc. total energy: -1100.398714 replica 9 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 72868677 moves confirmed later: 83682756 all moves confirmed: 156551433 percent of confirmed moves: 19.568929 current total energy: -1077.258872 recalc. total energy: -1077.258872 replica 10 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 73908947 moves confirmed later: 85128664 all moves confirmed: 159037611 percent of confirmed moves: 19.879701 current total energy: -1023.235451 recalc. total energy: -1023.235451 replica 2 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 71383637 moves confirmed later: 81494616 all moves confirmed: 152878253 percent of confirmed moves: 19.109782 current total energy: -962.223654 recalc. total energy: -962.223654 replica 6 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 69046884 moves confirmed later: 78115747 all moves confirmed: 147162631 percent of confirmed moves: 18.395329 current total energy: -955.616026 recalc. total energy: -955.616026 replica 7 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 66051540 moves confirmed later: 73761328 all moves confirmed: 139812868 percent of confirmed moves: 17.476609 current total energy: -883.952665 recalc. total energy: -883.952665 out arg RESULTS//1/Seq2_2-bafcbbe2_01 Time of doing 8000000 iterations: 17849.687 seconds